mirror of https://github.com/phonopy/phonopy.git
22411 lines
1.6 MiB
22411 lines
1.6 MiB
vasp.5.2.11 25Nov10 complex
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executed on LinuxIFC date 2011.05.26 09:58:57
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running on 8 nodes
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distr: one band on 1 nodes, 8 groups
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--------------------------------------------------------------------------------------------------------
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INCAR:
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POTCAR: PAW_PBE Na_pv 05Jan2001
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POTCAR: PAW_PBE Cl 17Jan2003
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POTCAR: PAW_PBE Na_pv 05Jan2001
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VRHFIN =Na: p6s1
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LEXCH = PE
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EATOM = 766.0439 eV, 56.3026 Ry
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TITEL = PAW_PBE Na_pv 05Jan2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.800 partial core radius
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POMASS = 22.990; ZVAL = 7.000 mass and valenz
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RCORE = 2.200 outmost cutoff radius
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RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
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ENMAX = 259.561; ENMIN = 194.671 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 368.056
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DEXC = -.009
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RMAX = 2.862 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.259 radius for radial grids
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QCUT = -4.368; QGAM = 8.735 optimization parameters
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Description
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l E TYP RCUT TYP RCUT
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1 .000 23 2.000
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1 .500 23 2.000
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0 .000 23 2.200
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0 1.000 23 2.200
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2 -.100 23 2.000
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local pseudopotential read in
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partial core-charges read in
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atomic valenz-charges read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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POTCAR: PAW_PBE Cl 17Jan2003
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VRHFIN =Cl: s2p5
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LEXCH = PE
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EATOM = 409.7259 eV, 30.1140 Ry
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TITEL = PAW_PBE Cl 17Jan2003
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.500 partial core radius
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POMASS = 35.453; ZVAL = 7.000 mass and valenz
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RCORE = 1.900 outmost cutoff radius
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RWIGS = 2.100; RWIGS = 1.111 wigner-seitz radius (au A)
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ENMAX = 280.000; ENMIN = 196.854 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 356.192
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DEXC = .000
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RMAX = 2.846 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.020 radius for radial grids
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QCUT = -4.392; QGAM = 8.784 optimization parameters
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Description
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l E TYP RCUT TYP RCUT
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0 .000 23 1.900
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0 .000 23 1.900
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1 .000 23 1.900
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1 .000 23 1.900
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2 .000 23 1.900
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local pseudopotential read in
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partial core-charges read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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-----------------------------------------------------------------------------
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| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
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| You have a (more or less) 'large supercell' and for larger cells |
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| it might be more efficient to use real space projection opertators |
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| So try LREAL= Auto in the INCAR file. |
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| Mind: At the moment your POTCAR file does not contain real space |
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| projectors, and has to be modified, BUT if you |
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| want to do an extremely accurate calculation you might also keep the |
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| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
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-----------------------------------------------------------------------------
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PAW_PBE Na_pv 05Jan2001 :
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energy of atom 1 EATOM= -766.0439
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kinetic energy error for atom= 0.0201 (will be added to EATOM!!)
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PAW_PBE Cl 17Jan2003 :
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energy of atom 2 EATOM= -409.7259
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kinetic energy error for atom= 0.0150 (will be added to EATOM!!)
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POSCAR: Na Cl
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positions in direct lattice
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No initial velocities read in
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exchange correlation table for LEXCH = 8
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.000 0.000 0.000-
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2 0.500 0.000 0.000-
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3 0.000 0.500 0.000-
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4 0.500 0.500 0.000-
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5 0.000 0.000 0.500-
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6 0.500 0.000 0.500-
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7 0.000 0.500 0.500-
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8 0.500 0.500 0.500-
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9 0.000 0.250 0.250-
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10 0.500 0.250 0.250-
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11 0.000 0.750 0.250-
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12 0.500 0.750 0.250-
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13 0.000 0.250 0.750-
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14 0.500 0.250 0.750-
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15 0.000 0.750 0.750-
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16 0.500 0.750 0.750-
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17 0.250 0.000 0.250-
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18 0.750 0.000 0.250-
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19 0.250 0.500 0.250-
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20 0.750 0.500 0.250-
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21 0.250 0.000 0.750-
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22 0.750 0.000 0.750-
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23 0.250 0.500 0.750-
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24 0.750 0.500 0.750-
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25 0.250 0.250 0.000-
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26 0.750 0.250 0.000-
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27 0.250 0.750 0.000-
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28 0.750 0.750 0.000-
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29 0.250 0.250 0.500-
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30 0.750 0.250 0.500-
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31 0.250 0.750 0.500-
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32 0.750 0.750 0.500-
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33 0.250 0.250 0.250-
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34 0.750 0.250 0.250-
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35 0.250 0.750 0.250-
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36 0.750 0.750 0.250-
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37 0.250 0.250 0.750-
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38 0.750 0.250 0.750-
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39 0.250 0.750 0.750-
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40 0.750 0.750 0.750-
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41 0.250 0.000 0.000-
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42 0.750 0.000 0.000-
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43 0.250 0.500 0.000-
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44 0.750 0.500 0.000-
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45 0.250 0.000 0.500-
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46 0.750 0.000 0.500-
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47 0.250 0.500 0.500-
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48 0.750 0.500 0.500-
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49 0.000 0.250 0.000-
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50 0.500 0.250 0.000-
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51 0.000 0.750 0.000-
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52 0.500 0.750 0.000-
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53 0.000 0.250 0.500-
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54 0.500 0.250 0.500-
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55 0.000 0.750 0.500-
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56 0.500 0.750 0.500-
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57 0.000 0.000 0.250-
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58 0.500 0.000 0.250-
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59 0.000 0.500 0.250-
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60 0.500 0.500 0.250-
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61 0.000 0.000 0.750-
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62 0.500 0.000 0.750-
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63 0.000 0.500 0.750-
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64 0.500 0.500 0.750-
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LATTYP: Found a simple cubic cell.
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ALAT = 11.3806029524
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Lattice vectors:
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A1 = ( 11.3806029524, 0.0000000000, 0.0000000000)
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A2 = ( 0.0000000000, 11.3806029524, 0.0000000000)
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A3 = ( 0.0000000000, 0.0000000000, 11.3806029524)
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Subroutine PRICEL returns following result:
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LATTYP: Found a face centered cubic cell.
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ALAT = 5.6903014762
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Lattice vectors:
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A1 = ( 2.8451507381, 2.8451507381, 0.0000000000)
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A2 = ( 2.8451507381, 0.0000000000, -2.8451507381)
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A3 = ( 0.0000000000, 2.8451507381, -2.8451507381)
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32 primitive cells build up your supercell.
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Analysis of symmetry for initial positions (statically):
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Routine SETGRP: Setting up the symmetry group for a
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simple cubic supercell.
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Subroutine GETGRP returns: Found 48 space group operations
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(whereof 48 operations were pure point group operations)
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out of a pool of 48 trial point group operations.
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The static configuration has the point symmetry O_h .
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Analysis of symmetry for dynamics (positions and initial velocities):
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Subroutine DYNSYM returns: Found 48 space group operations
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(whereof 48 operations were pure point group operations)
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out of a pool of 48 trial space group operations
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(whereof 48 operations were pure point group operations)
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and found also 32 'primitive' translations
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The dynamic configuration has the point symmetry O_h .
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KPOINTS: Automatic mesh
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Automatic generation of k-mesh.
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Subroutine IBZKPT returns following result:
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===========================================
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Found 1 irreducible k-points:
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Following reciprocal coordinates:
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Coordinates Weight
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0.250000 0.250000 0.250000 8.000000
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Following cartesian coordinates:
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Coordinates Weight
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0.021967 0.021967 0.021967 8.000000
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Subroutine IBZKPT_HF returns following result:
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==============================================
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Found 8 k-points in 1st BZ
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the following 8 k-points will be used (e.g. in the exchange kernel)
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Following reciprocal coordinates: # in IRBZ
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0.250000 0.250000 0.250000 1
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-0.250000 -0.250000 -0.250000 1
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-0.250000 0.250000 0.250000 1
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0.250000 -0.250000 -0.250000 1
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-0.250000 -0.250000 0.250000 1
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0.250000 0.250000 -0.250000 1
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0.250000 -0.250000 0.250000 1
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-0.250000 0.250000 -0.250000 1
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--------------------------------------------------------------------------------------------------------
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Dimension of arrays:
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k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 272
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number of dos NEDOS = 301 number of ions NIONS = 64
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non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
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total plane-waves NPLWV = 262144
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max r-space proj IRMAX = 1 max aug-charges IRDMAX= 41096
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dimension x,y,z NGX = 64 NGY = 64 NGZ = 64
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dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 128
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support grid NGXF= 256 NGYF= 256 NGZF= 256
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ions per type = 32 32
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NGX,Y,Z is equivalent to a cutoff of 9.35, 9.35, 9.35 a.u.
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NGXF,Y,Z is equivalent to a cutoff of 18.70, 18.70, 18.70 a.u.
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I would recommend the setting:
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dimension x,y,z NGX = 64 NGY = 64 NGZ = 64
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SYSTEM = unknown system
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POSCAR = Na Cl
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Startparameter for this run:
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NWRITE = 2 write-flag & timer
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PREC = accura normal or accurate (medium, high low for compatibility)
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ISTART = 0 job : 0-new 1-cont 2-samecut
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ICHARG = 2 charge: 1-file 2-atom 10-const
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ISPIN = 1 spin polarized calculation?
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LNONCOLLINEAR = F non collinear calculations
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LSORBIT = F spin-orbit coupling
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INIWAV = 1 electr: 0-lowe 1-rand 2-diag
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LASPH = F aspherical Exc in radial PAW
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METAGGA= F non-selfconsistent MetaGGA calc.
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Electronic Relaxation 1
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ENCUT = 300.0 eV 22.05 Ry 4.70 a.u. 16.07 16.07 16.07*2*pi/ulx,y,z
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ENINI = 300.0 initial cutoff
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ENAUG = 368.1 eV augmentation charge cutoff
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NELM = 60; NELMIN= 5; NELMDL= -5 # of ELM steps
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EDIFF = 0.1E-07 stopping-criterion for ELM
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LREAL = F real-space projection
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LCOMPAT= F compatible to vasp.4.4
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GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
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LMAXPAW = -100 max onsite density
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LMAXMIX = 2 max onsite mixed and CHGCAR
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VOSKOWN= 0 Vosko Wilk Nusair interpolation
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ROPT = 0.00000 0.00000
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Ionic relaxation
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EDIFFG = 0.1E-06 stopping-criterion for IOM
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NSW = 1 number of steps for IOM
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NBLOCK = 1; KBLOCK = 1 inner block; outer block
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IBRION = 8 ionic relax: 0-MD 1-quasi-New 2-CG
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NFREE = 0 steps in history (QN), initial steepest desc. (CG)
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ISIF = 2 stress and relaxation
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IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
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ISYM = 2 0-nonsym 1-usesym 2-fastsym
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LCORR = T Harris-Foulkes like correction to forces
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POTIM = 0.5000 time-step for ionic-motion
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TEIN = 0.0 initial temperature
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TEBEG = 0.0; TEEND = 0.0 temperature during run
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SMASS = -3.00 Nose mass-parameter (am)
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estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.296E-26a.u.
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NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
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PSTRESS= 0.0 pullay stress
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Mass of Ions in am
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POMASS = 22.99 35.45
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Ionic Valenz
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ZVAL = 7.00 7.00
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Atomic Wigner-Seitz radii
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RWIGS = -1.00 -1.00
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virtual crystal weights
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VCA = 1.00 1.00
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NELECT = 448.0000 total number of electrons
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NUPDOWN= -1.0000 fix difference up-down
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DOS related values:
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EMIN = 10.00; EMAX =-10.00 energy-range for DOS
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EFERMI = 0.00
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ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
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Electronic relaxation 2 (details)
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IALGO = 38 algorithm
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LDIAG = T sub-space diagonalisation (order eigenvalues)
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LSUBROT= T optimize rotation matrix (better conditioning)
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TURBO = 0 0=normal 1=particle mesh
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IRESTART = 0 0=no restart 2=restart with 2 vectors
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NREBOOT = 0 no. of reboots
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NMIN = 0 reboot dimension
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EREF = 0.00 reference energy to select bands
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IMIX = 4 mixing-type and parameters
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AMIX = 0.40; BMIX = 1.00
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AMIX_MAG = 1.60; BMIX_MAG = 1.00
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AMIN = 0.10
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WC = 100.; INIMIX= 1; MIXPRE= 1
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Intra band minimization:
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WEIMIN = 0.0010 energy-eigenvalue tresh-hold
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EBREAK = 0.93E-11 absolut break condition
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DEPER = 0.30 relativ break condition
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TIME = 0.40 timestep for ELM
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volume/ion in A,a.u. = 23.03 155.42
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Fermi-wavevector in a.u.,A,eV,Ry = 1.100700 2.080021 16.484004 1.211540
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Thomas-Fermi vector in A = 2.237115
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Write flags
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LWAVE = F write WAVECAR
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LCHARG = F write CHGCAR
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LVTOT = F write LOCPOT, total local potential
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LVHAR = F write LOCPOT, Hartree potential only
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LELF = F write electronic localiz. function (ELF)
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LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
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Dipole corrections
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LMONO = F monopole corrections only (constant potential shift)
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LDIPOL = F correct potential (dipole corrections)
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IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
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EPSILON= 1.0000000 bulk dielectric constant
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Exchange correlation treatment:
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GGA = -- GGA type
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LEXCH = 8 internal setting for exchange type
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VOSKOWN= 0 Vosko Wilk Nusair interpolation
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LHFCALC = F Hartree Fock is set to
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LHFONE = F Hartree Fock one center treatment
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AEXX = 0.0000 exact exchange contribution
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Linear response parameters
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LEPSILON= F determine dielectric tensor
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LRPA = F only Hartree local field effects (RPA)
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LNABLA = F use nabla operator in PAW spheres
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LVEL = F velocity operator in full k-point grid
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LINTERFAST= F fast interpolation
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KINTER = 0 interpolate to denser k-point grid
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CSHIFT =0.1000 complex shift for real part using Kramers Kronig
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OMEGAMAX= -1.0 maximum frequency
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RTIME = 0.100 relaxation time in fs
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Orbital magnetization related:
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ORBITALMAG= F switch on orbital magnetization
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LCHIMAG = F perturbation theory with respect to B field
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--------------------------------------------------------------------------------------------------------
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linear response using symmetry
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charge density and potential will be updated during run
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non-spin polarized calculation
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Variant of blocked Davidson
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Davidson routine will perform the subspace rotation
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perform sub-space diagonalisation
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after iterative eigenvector-optimisation
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modified Broyden-mixing scheme, WC = 100.0
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initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
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Hartree-type preconditioning will be used
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using additional bands 48
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reciprocal scheme for non local part
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use partial core corrections
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calculate Harris-corrections to forces
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(improved forces if not selfconsistent)
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use gradient corrections
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use of overlap-Matrix (Vanderbilt PP)
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Gauss-broadening in eV SIGMA = 0.20
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--------------------------------------------------------------------------------------------------------
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energy-cutoff : 300.00
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volume of cell : 1473.99
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direct lattice vectors reciprocal lattice vectors
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11.380602952 0.000000000 0.000000000 0.087868807 0.000000000 0.000000000
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0.000000000 11.380602952 0.000000000 0.000000000 0.087868807 0.000000000
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0.000000000 0.000000000 11.380602952 0.000000000 0.000000000 0.087868807
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length of vectors
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11.380602952 11.380602952 11.380602952 0.087868807 0.087868807 0.087868807
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k-points in units of 2pi/SCALE and weight: Automatic mesh
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0.02196720 0.02196720 0.02196720 1.000
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k-points in reciprocal lattice and weights: Automatic mesh
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0.25000000 0.25000000 0.25000000 1.000
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|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.00000000 0.00000000 0.00000000
|
|
0.50000000 0.00000000 0.00000000
|
|
0.00000000 0.50000000 0.00000000
|
|
0.50000000 0.50000000 0.00000000
|
|
0.00000000 0.00000000 0.50000000
|
|
0.50000000 0.00000000 0.50000000
|
|
0.00000000 0.50000000 0.50000000
|
|
0.50000000 0.50000000 0.50000000
|
|
0.00000000 0.25000000 0.25000000
|
|
0.50000000 0.25000000 0.25000000
|
|
0.00000000 0.75000000 0.25000000
|
|
0.50000000 0.75000000 0.25000000
|
|
0.00000000 0.25000000 0.75000000
|
|
0.50000000 0.25000000 0.75000000
|
|
0.00000000 0.75000000 0.75000000
|
|
0.50000000 0.75000000 0.75000000
|
|
0.25000000 0.00000000 0.25000000
|
|
0.75000000 0.00000000 0.25000000
|
|
0.25000000 0.50000000 0.25000000
|
|
0.75000000 0.50000000 0.25000000
|
|
0.25000000 0.00000000 0.75000000
|
|
0.75000000 0.00000000 0.75000000
|
|
0.25000000 0.50000000 0.75000000
|
|
0.75000000 0.50000000 0.75000000
|
|
0.25000000 0.25000000 0.00000000
|
|
0.75000000 0.25000000 0.00000000
|
|
0.25000000 0.75000000 0.00000000
|
|
0.75000000 0.75000000 0.00000000
|
|
0.25000000 0.25000000 0.50000000
|
|
0.75000000 0.25000000 0.50000000
|
|
0.25000000 0.75000000 0.50000000
|
|
0.75000000 0.75000000 0.50000000
|
|
0.25000000 0.25000000 0.25000000
|
|
0.75000000 0.25000000 0.25000000
|
|
0.25000000 0.75000000 0.25000000
|
|
0.75000000 0.75000000 0.25000000
|
|
0.25000000 0.25000000 0.75000000
|
|
0.75000000 0.25000000 0.75000000
|
|
0.25000000 0.75000000 0.75000000
|
|
0.75000000 0.75000000 0.75000000
|
|
0.25000000 0.00000000 0.00000000
|
|
0.75000000 0.00000000 0.00000000
|
|
0.25000000 0.50000000 0.00000000
|
|
0.75000000 0.50000000 0.00000000
|
|
0.25000000 0.00000000 0.50000000
|
|
0.75000000 0.00000000 0.50000000
|
|
0.25000000 0.50000000 0.50000000
|
|
0.75000000 0.50000000 0.50000000
|
|
0.00000000 0.25000000 0.00000000
|
|
0.50000000 0.25000000 0.00000000
|
|
0.00000000 0.75000000 0.00000000
|
|
0.50000000 0.75000000 0.00000000
|
|
0.00000000 0.25000000 0.50000000
|
|
0.50000000 0.25000000 0.50000000
|
|
0.00000000 0.75000000 0.50000000
|
|
0.50000000 0.75000000 0.50000000
|
|
0.00000000 0.00000000 0.25000000
|
|
0.50000000 0.00000000 0.25000000
|
|
0.00000000 0.50000000 0.25000000
|
|
0.50000000 0.50000000 0.25000000
|
|
0.00000000 0.00000000 0.75000000
|
|
0.50000000 0.00000000 0.75000000
|
|
0.00000000 0.50000000 0.75000000
|
|
0.50000000 0.50000000 0.75000000
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
0.00000000 0.00000000 0.00000000
|
|
5.69030148 0.00000000 0.00000000
|
|
0.00000000 5.69030148 0.00000000
|
|
5.69030148 5.69030148 0.00000000
|
|
0.00000000 0.00000000 5.69030148
|
|
5.69030148 0.00000000 5.69030148
|
|
0.00000000 5.69030148 5.69030148
|
|
5.69030148 5.69030148 5.69030148
|
|
0.00000000 2.84515074 2.84515074
|
|
5.69030148 2.84515074 2.84515074
|
|
0.00000000 8.53545221 2.84515074
|
|
5.69030148 8.53545221 2.84515074
|
|
0.00000000 2.84515074 8.53545221
|
|
5.69030148 2.84515074 8.53545221
|
|
0.00000000 8.53545221 8.53545221
|
|
5.69030148 8.53545221 8.53545221
|
|
2.84515074 0.00000000 2.84515074
|
|
8.53545221 0.00000000 2.84515074
|
|
2.84515074 5.69030148 2.84515074
|
|
8.53545221 5.69030148 2.84515074
|
|
2.84515074 0.00000000 8.53545221
|
|
8.53545221 0.00000000 8.53545221
|
|
2.84515074 5.69030148 8.53545221
|
|
8.53545221 5.69030148 8.53545221
|
|
2.84515074 2.84515074 0.00000000
|
|
8.53545221 2.84515074 0.00000000
|
|
2.84515074 8.53545221 0.00000000
|
|
8.53545221 8.53545221 0.00000000
|
|
2.84515074 2.84515074 5.69030148
|
|
8.53545221 2.84515074 5.69030148
|
|
2.84515074 8.53545221 5.69030148
|
|
8.53545221 8.53545221 5.69030148
|
|
2.84515074 2.84515074 2.84515074
|
|
8.53545221 2.84515074 2.84515074
|
|
2.84515074 8.53545221 2.84515074
|
|
8.53545221 8.53545221 2.84515074
|
|
2.84515074 2.84515074 8.53545221
|
|
8.53545221 2.84515074 8.53545221
|
|
2.84515074 8.53545221 8.53545221
|
|
8.53545221 8.53545221 8.53545221
|
|
2.84515074 0.00000000 0.00000000
|
|
8.53545221 0.00000000 0.00000000
|
|
2.84515074 5.69030148 0.00000000
|
|
8.53545221 5.69030148 0.00000000
|
|
2.84515074 0.00000000 5.69030148
|
|
8.53545221 0.00000000 5.69030148
|
|
2.84515074 5.69030148 5.69030148
|
|
8.53545221 5.69030148 5.69030148
|
|
0.00000000 2.84515074 0.00000000
|
|
5.69030148 2.84515074 0.00000000
|
|
0.00000000 8.53545221 0.00000000
|
|
5.69030148 8.53545221 0.00000000
|
|
0.00000000 2.84515074 5.69030148
|
|
5.69030148 2.84515074 5.69030148
|
|
0.00000000 8.53545221 5.69030148
|
|
5.69030148 8.53545221 5.69030148
|
|
0.00000000 0.00000000 2.84515074
|
|
5.69030148 0.00000000 2.84515074
|
|
0.00000000 5.69030148 2.84515074
|
|
5.69030148 5.69030148 2.84515074
|
|
0.00000000 0.00000000 8.53545221
|
|
5.69030148 0.00000000 8.53545221
|
|
0.00000000 5.69030148 8.53545221
|
|
5.69030148 5.69030148 8.53545221
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.25000.25000.2500 plane waves: 17422
|
|
|
|
maximum and minimum number of plane-waves per node : 17422 17422
|
|
|
|
maximum number of plane-waves: 17422
|
|
maximum index in each direction:
|
|
IXMAX= 15 IYMAX= 15 IZMAX= 15
|
|
IXMIN= -16 IYMIN= -16 IZMIN= -16
|
|
|
|
NGX is ok and might be reduce to 64
|
|
NGY is ok and might be reduce to 64
|
|
NGZ is ok and might be reduce to 64
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP on root node 124982. kBytes
|
|
========================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 20072. kBytes
|
|
fftplans : 39562. kBytes
|
|
grid : 25395. kBytes
|
|
one-center: 196. kBytes
|
|
wavefun : 9757. kBytes
|
|
|
|
Broyden mixing: mesh for mixing (old mesh)
|
|
NGX = 33 NGY = 33 NGZ = 33
|
|
(NGX =128 NGY =128 NGZ =128)
|
|
gives a total of 35937 points
|
|
|
|
initial charge density was supplied:
|
|
charge density of overlapping atoms calculated
|
|
number of electron 448.0000000 magnetization
|
|
keeping initial charge density in first step
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Maximum index for augmentation-charges 4993 (set IRDMAX)
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
First call to EWALD: gamma= 0.156
|
|
Maximum number of real-space cells 3x 3x 3
|
|
Maximum number of reciprocal cells 3x 3x 3
|
|
|
|
FEWALD: cpu time 0.02: real time 0.02
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.72: real time 0.73
|
|
SETDIJ: cpu time 0.48: real time 0.47
|
|
EDDAV: cpu time 7.52: real time 7.56
|
|
DOS: cpu time 0.00: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 8.72: real time 8.78
|
|
|
|
eigenvalue-minimisations : 600
|
|
total energy-change (2. order) : 0.4081242E+04 (-0.1636403E+05)
|
|
number of electron 448.0000000 magnetization
|
|
augmentation part 448.0000000 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9185.63326179
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1431.91611847
|
|
PAW double counting = 21065.31730818 -23903.28520446
|
|
entropy T*S EENTRO = -0.21481369
|
|
eigenvalues EBANDS = -1102.68485878
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = 4081.24164692 eV
|
|
|
|
energy without entropy = 4081.45646060 energy(sigma->0) = 4081.34905376
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 15.5570 XC(G=0): -8.3739 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -16.7007 2.00000
|
|
2 -16.5045 2.00000
|
|
3 -16.3696 2.00000
|
|
4 -16.1517 2.00000
|
|
5 -16.1051 2.00000
|
|
6 -16.0673 2.00000
|
|
7 -15.9541 2.00000
|
|
8 -15.8718 2.00000
|
|
9 -15.7586 2.00000
|
|
10 -15.6526 2.00000
|
|
11 -15.5767 2.00000
|
|
12 -15.5308 2.00000
|
|
13 -15.4756 2.00000
|
|
14 -15.4204 2.00000
|
|
15 -15.3368 2.00000
|
|
16 -15.2668 2.00000
|
|
17 -15.1825 2.00000
|
|
18 -15.0934 2.00000
|
|
19 -15.0404 2.00000
|
|
20 -14.9916 2.00000
|
|
21 -14.9353 2.00000
|
|
22 -14.8033 2.00000
|
|
23 -14.7883 2.00000
|
|
24 -14.7139 2.00000
|
|
25 -14.6603 2.00000
|
|
26 -14.5919 2.00000
|
|
27 -14.4940 2.00000
|
|
28 -14.4725 2.00000
|
|
29 -14.4045 2.00000
|
|
30 -14.3019 2.00000
|
|
31 -14.2793 2.00000
|
|
32 -14.2449 2.00000
|
|
33 -14.1731 2.00000
|
|
34 -14.1575 2.00000
|
|
35 -14.0711 2.00000
|
|
36 -13.9730 2.00000
|
|
37 -13.9130 2.00000
|
|
38 -13.8574 2.00000
|
|
39 -13.8456 2.00000
|
|
40 -13.7534 2.00000
|
|
41 -13.7080 2.00000
|
|
42 -13.6656 2.00000
|
|
43 -13.6107 2.00000
|
|
44 -13.5174 2.00000
|
|
45 -13.4622 2.00000
|
|
46 -13.4289 2.00000
|
|
47 -13.3279 2.00000
|
|
48 -13.2005 2.00000
|
|
49 -13.1650 2.00000
|
|
50 -13.1266 2.00000
|
|
51 -13.0027 2.00000
|
|
52 -12.9743 2.00000
|
|
53 -12.8300 2.00000
|
|
54 -12.7981 2.00000
|
|
55 -12.7345 2.00000
|
|
56 -12.6910 2.00000
|
|
57 -12.6334 2.00000
|
|
58 -12.5162 2.00000
|
|
59 -12.4557 2.00000
|
|
60 -12.3817 2.00000
|
|
61 -12.3075 2.00000
|
|
62 -12.2573 2.00000
|
|
63 -12.2132 2.00000
|
|
64 -12.1142 2.00000
|
|
65 -12.0821 2.00000
|
|
66 -11.9927 2.00000
|
|
67 -11.9268 2.00000
|
|
68 -11.8623 2.00000
|
|
69 -11.7753 2.00000
|
|
70 -11.6822 2.00000
|
|
71 -11.6130 2.00000
|
|
72 -11.5590 2.00000
|
|
73 -11.4705 2.00000
|
|
74 -11.4409 2.00000
|
|
75 -11.3356 2.00000
|
|
76 -11.2602 2.00000
|
|
77 -11.1912 2.00000
|
|
78 -11.1252 2.00000
|
|
79 -11.0050 2.00000
|
|
80 -10.9257 2.00000
|
|
81 -10.8506 2.00000
|
|
82 -10.7352 2.00000
|
|
83 -10.6075 2.00000
|
|
84 -10.5654 2.00000
|
|
85 -10.4997 2.00000
|
|
86 -10.4409 2.00000
|
|
87 -10.3057 2.00000
|
|
88 -10.1937 2.00000
|
|
89 -10.1106 2.00000
|
|
90 -10.0328 2.00000
|
|
91 -9.9831 2.00000
|
|
92 -9.8562 2.00000
|
|
93 -9.6495 2.00000
|
|
94 -9.5215 2.00000
|
|
95 -9.3795 2.00000
|
|
96 -8.9899 2.00000
|
|
97 -6.2606 2.00000
|
|
98 -5.5842 2.00000
|
|
99 -5.3795 2.00000
|
|
100 -5.2771 2.00000
|
|
101 -5.0882 2.00000
|
|
102 -4.8931 2.00000
|
|
103 -4.6782 2.00000
|
|
104 -4.5862 2.00000
|
|
105 -4.4248 2.00000
|
|
106 -4.1718 2.00000
|
|
107 -3.9553 2.00000
|
|
108 -3.7278 2.00000
|
|
109 -3.5809 2.00000
|
|
110 -3.3308 2.00000
|
|
111 -3.0894 2.00000
|
|
112 -2.8737 2.00000
|
|
113 -2.7953 2.00000
|
|
114 -2.5704 2.00000
|
|
115 -2.2965 2.00000
|
|
116 -2.1785 2.00000
|
|
117 -1.8869 2.00000
|
|
118 -1.6742 2.00000
|
|
119 -1.5563 2.00000
|
|
120 -1.4680 2.00000
|
|
121 -1.2370 2.00000
|
|
122 -1.1048 2.00000
|
|
123 -0.6679 2.00000
|
|
124 -0.3308 2.00000
|
|
125 0.0629 2.00000
|
|
126 0.3348 2.00000
|
|
127 0.5186 2.00000
|
|
128 1.0355 2.00000
|
|
129 1.7970 2.00000
|
|
130 1.8808 2.00000
|
|
131 2.1686 2.00000
|
|
132 2.2656 2.00000
|
|
133 2.3761 2.00000
|
|
134 2.4536 2.00000
|
|
135 2.6556 2.00000
|
|
136 2.9324 2.00000
|
|
137 3.0333 2.00000
|
|
138 3.1052 2.00000
|
|
139 3.2049 2.00000
|
|
140 3.3269 2.00000
|
|
141 3.4042 2.00000
|
|
142 3.6006 2.00000
|
|
143 3.7520 2.00000
|
|
144 3.8482 2.00000
|
|
145 3.9446 2.00000
|
|
146 4.0649 2.00000
|
|
147 4.1371 2.00000
|
|
148 4.3303 2.00000
|
|
149 4.4522 2.00000
|
|
150 4.4977 2.00000
|
|
151 4.5955 2.00000
|
|
152 4.7167 2.00000
|
|
153 4.8221 2.00000
|
|
154 4.9811 2.00000
|
|
155 5.0722 2.00000
|
|
156 5.2701 2.00000
|
|
157 5.3475 2.00000
|
|
158 5.5037 2.00000
|
|
159 5.5529 2.00000
|
|
160 5.6560 2.00000
|
|
161 5.8329 2.00000
|
|
162 5.9443 2.00000
|
|
163 5.9860 2.00000
|
|
164 6.1417 2.00000
|
|
165 6.3322 2.00000
|
|
166 6.4948 2.00000
|
|
167 6.6332 2.00000
|
|
168 6.7923 2.00000
|
|
169 6.8675 2.00000
|
|
170 7.0983 2.00000
|
|
171 7.2402 2.00000
|
|
172 7.3441 2.00000
|
|
173 7.5228 2.00000
|
|
174 7.5849 2.00000
|
|
175 7.7961 2.00000
|
|
176 7.8514 2.00000
|
|
177 7.9697 2.00000
|
|
178 8.1784 2.00000
|
|
179 8.2571 2.00000
|
|
180 8.4536 2.00000
|
|
181 8.6216 2.00000
|
|
182 8.6720 2.00000
|
|
183 8.8266 2.00000
|
|
184 9.0752 2.00000
|
|
185 9.1076 2.00000
|
|
186 9.4142 2.00000
|
|
187 9.5067 2.00000
|
|
188 9.6879 2.00000
|
|
189 9.8578 2.00000
|
|
190 10.0925 2.00000
|
|
191 10.1629 2.00000
|
|
192 10.4242 2.00000
|
|
193 10.5274 2.00000
|
|
194 10.6919 2.00000
|
|
195 10.7852 2.00000
|
|
196 11.0427 2.00000
|
|
197 11.1891 2.00000
|
|
198 11.2766 2.00000
|
|
199 11.4072 2.00000
|
|
200 11.5383 2.00000
|
|
201 11.7765 2.00000
|
|
202 11.8412 2.00000
|
|
203 12.0797 2.00000
|
|
204 12.2444 2.00000
|
|
205 12.3604 2.00000
|
|
206 12.4930 2.00000
|
|
207 12.6947 2.00000
|
|
208 12.8681 2.00000
|
|
209 12.9883 2.00000
|
|
210 13.2990 2.00000
|
|
211 13.4525 2.00000
|
|
212 13.6381 2.00000
|
|
213 13.7892 2.00000
|
|
214 13.9291 2.00000
|
|
215 14.0651 2.00000
|
|
216 14.2681 2.00000
|
|
217 14.3038 2.00000
|
|
218 14.4557 2.00000
|
|
219 14.6827 2.00000
|
|
220 14.7614 2.00000
|
|
221 15.0227 1.99984
|
|
222 15.1235 1.99783
|
|
223 15.3247 1.89951
|
|
224 15.4434 1.57809
|
|
225 15.6564 0.48201
|
|
226 15.8440 0.04246
|
|
227 16.0731 0.00026
|
|
228 16.3319 0.00000
|
|
229 16.4994 0.00000
|
|
230 16.6427 0.00000
|
|
231 16.7897 0.00000
|
|
232 17.0492 0.00000
|
|
233 17.1896 0.00000
|
|
234 17.4048 0.00000
|
|
235 17.5790 0.00000
|
|
236 17.7011 0.00000
|
|
237 17.8735 0.00000
|
|
238 18.1331 0.00000
|
|
239 18.4041 0.00000
|
|
240 18.7329 0.00000
|
|
241 18.7865 0.00000
|
|
242 18.9132 0.00000
|
|
243 19.2558 0.00000
|
|
244 19.6335 0.00000
|
|
245 19.8064 0.00000
|
|
246 19.9343 0.00000
|
|
247 20.1430 0.00000
|
|
248 20.6223 0.00000
|
|
249 20.9625 0.00000
|
|
250 21.4010 0.00000
|
|
251 21.6042 0.00000
|
|
252 22.1982 0.00000
|
|
253 22.4678 0.00000
|
|
254 22.7532 0.00000
|
|
255 23.5895 0.00000
|
|
256 24.0348 0.00000
|
|
257 24.2810 0.00000
|
|
258 24.8153 0.00000
|
|
259 25.4174 0.00000
|
|
260 25.7274 0.00000
|
|
261 26.1741 0.00000
|
|
262 26.5720 0.00000
|
|
263 27.1658 0.00000
|
|
264 28.2246 0.00000
|
|
265 29.1519 0.00000
|
|
266 30.1385 0.00000
|
|
267 30.3920 0.00000
|
|
268 31.2776 0.00000
|
|
269 32.3249 0.00000
|
|
270 33.6885 0.00000
|
|
271 34.3446 0.00000
|
|
272 35.4904 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
EDDAV: cpu time 7.80: real time 7.84
|
|
DOS: cpu time 0.01: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 7.82: real time 7.85
|
|
|
|
eigenvalue-minimisations : 624
|
|
total energy-change (2. order) :-0.3801645E+04 (-0.3667033E+04)
|
|
number of electron 448.0000000 magnetization
|
|
augmentation part 448.0000000 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9185.63326179
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1431.91611847
|
|
PAW double counting = 21065.31730818 -23903.28520446
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -4904.54508908
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = 279.59623030 eV
|
|
|
|
energy without entropy = 279.59623030 energy(sigma->0) = 279.59623030
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 3.2610 XC(G=0): -8.3739 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -20.7707 2.00000
|
|
2 -20.7616 2.00000
|
|
3 -20.7601 2.00000
|
|
4 -20.7532 2.00000
|
|
5 -20.7504 2.00000
|
|
6 -20.7416 2.00000
|
|
7 -20.7394 2.00000
|
|
8 -20.7309 2.00000
|
|
9 -20.7276 2.00000
|
|
10 -20.7235 2.00000
|
|
11 -20.7200 2.00000
|
|
12 -20.7181 2.00000
|
|
13 -20.7151 2.00000
|
|
14 -20.7088 2.00000
|
|
15 -20.7051 2.00000
|
|
16 -20.7015 2.00000
|
|
17 -20.6949 2.00000
|
|
18 -20.6929 2.00000
|
|
19 -20.6864 2.00000
|
|
20 -20.6814 2.00000
|
|
21 -20.6777 2.00000
|
|
22 -20.6750 2.00000
|
|
23 -20.6684 2.00000
|
|
24 -20.6628 2.00000
|
|
25 -20.6569 2.00000
|
|
26 -20.6530 2.00000
|
|
27 -20.6507 2.00000
|
|
28 -20.6432 2.00000
|
|
29 -20.6347 2.00000
|
|
30 -20.6298 2.00000
|
|
31 -20.6263 2.00000
|
|
32 -20.6243 2.00000
|
|
33 -20.6171 2.00000
|
|
34 -20.6131 2.00000
|
|
35 -20.6069 2.00000
|
|
36 -20.5970 2.00000
|
|
37 -20.5932 2.00000
|
|
38 -20.5864 2.00000
|
|
39 -20.5809 2.00000
|
|
40 -20.5738 2.00000
|
|
41 -20.5694 2.00000
|
|
42 -20.5655 2.00000
|
|
43 -20.5526 2.00000
|
|
44 -20.5471 2.00000
|
|
45 -20.5403 2.00000
|
|
46 -20.5293 2.00000
|
|
47 -20.5235 2.00000
|
|
48 -20.5139 2.00000
|
|
49 -20.5067 2.00000
|
|
50 -20.4976 2.00000
|
|
51 -20.4853 2.00000
|
|
52 -20.4827 2.00000
|
|
53 -20.4748 2.00000
|
|
54 -20.4683 2.00000
|
|
55 -20.4574 2.00000
|
|
56 -20.4474 2.00000
|
|
57 -20.4299 2.00000
|
|
58 -20.4209 2.00000
|
|
59 -20.4075 2.00000
|
|
60 -20.3967 2.00000
|
|
61 -20.3915 2.00000
|
|
62 -20.3704 2.00000
|
|
63 -20.3618 2.00000
|
|
64 -20.3488 2.00000
|
|
65 -20.3310 2.00000
|
|
66 -20.3192 2.00000
|
|
67 -20.3023 2.00000
|
|
68 -20.2925 2.00000
|
|
69 -20.2736 2.00000
|
|
70 -20.2663 2.00000
|
|
71 -20.2514 2.00000
|
|
72 -20.2333 2.00000
|
|
73 -20.2154 2.00000
|
|
74 -20.2024 2.00000
|
|
75 -20.1860 2.00000
|
|
76 -20.1789 2.00000
|
|
77 -20.1610 2.00000
|
|
78 -20.1501 2.00000
|
|
79 -20.1181 2.00000
|
|
80 -20.1070 2.00000
|
|
81 -20.0712 2.00000
|
|
82 -20.0555 2.00000
|
|
83 -20.0414 2.00000
|
|
84 -20.0215 2.00000
|
|
85 -20.0072 2.00000
|
|
86 -19.9569 2.00000
|
|
87 -19.9443 2.00000
|
|
88 -19.9299 2.00000
|
|
89 -19.8663 2.00000
|
|
90 -19.8322 2.00000
|
|
91 -19.8080 2.00000
|
|
92 -19.7791 2.00000
|
|
93 -19.7585 2.00000
|
|
94 -19.7129 2.00000
|
|
95 -19.6653 2.00000
|
|
96 -19.6445 2.00000
|
|
97 -13.4390 2.00000
|
|
98 -13.3078 2.00000
|
|
99 -13.2149 2.00000
|
|
100 -13.1765 2.00000
|
|
101 -13.1636 2.00000
|
|
102 -13.1382 2.00000
|
|
103 -13.0933 2.00000
|
|
104 -13.0369 2.00000
|
|
105 -13.0054 2.00000
|
|
106 -12.9550 2.00000
|
|
107 -12.9315 2.00000
|
|
108 -12.8614 2.00000
|
|
109 -12.8013 2.00000
|
|
110 -12.7657 2.00000
|
|
111 -12.7314 2.00000
|
|
112 -12.6891 2.00000
|
|
113 -12.6411 2.00000
|
|
114 -12.5839 2.00000
|
|
115 -12.5641 2.00000
|
|
116 -12.4725 2.00000
|
|
117 -12.4008 2.00000
|
|
118 -12.3288 2.00000
|
|
119 -12.3128 2.00000
|
|
120 -12.1686 2.00000
|
|
121 -12.0390 2.00000
|
|
122 -11.9876 2.00000
|
|
123 -11.9455 2.00000
|
|
124 -11.8039 2.00000
|
|
125 -11.7612 2.00000
|
|
126 -11.6083 2.00000
|
|
127 -11.4793 2.00000
|
|
128 -11.1995 2.00000
|
|
129 -2.4792 2.00000
|
|
130 -2.4430 2.00000
|
|
131 -2.3974 2.00000
|
|
132 -2.3246 2.00000
|
|
133 -2.3153 2.00000
|
|
134 -2.2713 2.00000
|
|
135 -2.2464 2.00000
|
|
136 -2.2335 2.00000
|
|
137 -2.1877 2.00000
|
|
138 -2.1600 2.00000
|
|
139 -2.1206 2.00000
|
|
140 -2.0995 2.00000
|
|
141 -2.0664 2.00000
|
|
142 -2.0237 2.00000
|
|
143 -1.9922 2.00000
|
|
144 -1.9610 2.00000
|
|
145 -1.9484 2.00000
|
|
146 -1.9204 2.00000
|
|
147 -1.8946 2.00000
|
|
148 -1.8633 2.00000
|
|
149 -1.8397 2.00000
|
|
150 -1.7892 2.00000
|
|
151 -1.7497 2.00000
|
|
152 -1.7220 2.00000
|
|
153 -1.6903 2.00000
|
|
154 -1.6844 2.00000
|
|
155 -1.6564 2.00000
|
|
156 -1.6243 2.00000
|
|
157 -1.6025 2.00000
|
|
158 -1.5740 2.00000
|
|
159 -1.5287 2.00000
|
|
160 -1.4898 2.00000
|
|
161 -1.4691 2.00000
|
|
162 -1.4508 2.00000
|
|
163 -1.4225 2.00000
|
|
164 -1.3897 2.00000
|
|
165 -1.3712 2.00000
|
|
166 -1.3294 2.00000
|
|
167 -1.3042 2.00000
|
|
168 -1.2800 2.00000
|
|
169 -1.2448 2.00000
|
|
170 -1.2318 2.00000
|
|
171 -1.2127 2.00000
|
|
172 -1.1960 2.00000
|
|
173 -1.1632 2.00000
|
|
174 -1.1305 2.00000
|
|
175 -1.1140 2.00000
|
|
176 -1.0616 2.00000
|
|
177 -1.0527 2.00000
|
|
178 -1.0273 2.00000
|
|
179 -1.0080 2.00000
|
|
180 -0.9841 2.00000
|
|
181 -0.9691 2.00000
|
|
182 -0.9333 2.00000
|
|
183 -0.8665 2.00000
|
|
184 -0.8489 2.00000
|
|
185 -0.8234 2.00000
|
|
186 -0.8145 2.00000
|
|
187 -0.7973 2.00000
|
|
188 -0.7534 2.00000
|
|
189 -0.7164 2.00000
|
|
190 -0.6835 2.00000
|
|
191 -0.6513 2.00000
|
|
192 -0.6198 2.00000
|
|
193 -0.5805 2.00000
|
|
194 -0.5723 2.00000
|
|
195 -0.5336 2.00000
|
|
196 -0.4987 2.00000
|
|
197 -0.4876 2.00000
|
|
198 -0.4219 2.00000
|
|
199 -0.3675 2.00000
|
|
200 -0.3459 2.00000
|
|
201 -0.3318 2.00000
|
|
202 -0.2828 2.00000
|
|
203 -0.2678 2.00000
|
|
204 -0.2028 2.00000
|
|
205 -0.1732 2.00000
|
|
206 -0.1016 2.00000
|
|
207 -0.0710 2.00000
|
|
208 -0.0094 2.00000
|
|
209 0.0185 2.00000
|
|
210 0.0477 2.00000
|
|
211 0.1423 2.00000
|
|
212 0.1979 2.00000
|
|
213 0.2286 2.00000
|
|
214 0.3401 2.00000
|
|
215 0.4572 2.00000
|
|
216 0.4966 2.00000
|
|
217 0.5465 2.00000
|
|
218 0.7586 2.00000
|
|
219 0.8495 2.00000
|
|
220 0.9256 2.00000
|
|
221 0.9939 2.00000
|
|
222 1.2898 2.00000
|
|
223 1.8007 2.00000
|
|
224 2.3371 2.00000
|
|
225 6.5860 0.00000
|
|
226 7.2529 0.00000
|
|
227 7.4694 0.00000
|
|
228 7.6283 0.00000
|
|
229 7.7959 0.00000
|
|
230 7.8477 0.00000
|
|
231 7.9263 0.00000
|
|
232 8.0554 0.00000
|
|
233 8.1807 0.00000
|
|
234 8.3521 0.00000
|
|
235 8.4079 0.00000
|
|
236 8.4964 0.00000
|
|
237 8.5710 0.00000
|
|
238 8.6115 0.00000
|
|
239 8.8117 0.00000
|
|
240 8.9300 0.00000
|
|
241 9.0183 0.00000
|
|
242 9.1751 0.00000
|
|
243 9.2691 0.00000
|
|
244 9.4608 0.00000
|
|
245 9.5030 0.00000
|
|
246 9.6041 0.00000
|
|
247 9.7431 0.00000
|
|
248 9.9000 0.00000
|
|
249 10.2237 0.00000
|
|
250 10.3573 0.00000
|
|
251 10.4589 0.00000
|
|
252 10.6386 0.00000
|
|
253 10.7523 0.00000
|
|
254 10.8980 0.00000
|
|
255 11.0158 0.00000
|
|
256 11.3095 0.00000
|
|
257 11.4340 0.00000
|
|
258 11.6731 0.00000
|
|
259 11.8021 0.00000
|
|
260 11.9786 0.00000
|
|
261 12.0456 0.00000
|
|
262 12.3652 0.00000
|
|
263 12.5071 0.00000
|
|
264 13.0292 0.00000
|
|
265 13.1554 0.00000
|
|
266 13.3415 0.00000
|
|
267 13.6568 0.00000
|
|
268 13.8204 0.00000
|
|
269 14.1541 0.00000
|
|
270 14.8750 0.00000
|
|
271 15.1190 0.00000
|
|
272 15.4813 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
EDDAV: cpu time 7.79: real time 7.83
|
|
DOS: cpu time 0.00: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 7.79: real time 7.83
|
|
|
|
eigenvalue-minimisations : 624
|
|
total energy-change (2. order) :-0.4823483E+03 (-0.4794872E+03)
|
|
number of electron 448.0000000 magnetization
|
|
augmentation part 448.0000000 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9185.63326179
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1431.91611847
|
|
PAW double counting = 21065.31730818 -23903.28520446
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5386.89337122
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -202.75205184 eV
|
|
|
|
energy without entropy = -202.75205184 energy(sigma->0) = -202.75205184
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : -0.8336 XC(G=0): -8.3739 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -20.9410 2.00000
|
|
2 -20.9399 2.00000
|
|
3 -20.9397 2.00000
|
|
4 -20.9382 2.00000
|
|
5 -20.9362 2.00000
|
|
6 -20.9353 2.00000
|
|
7 -20.9351 2.00000
|
|
8 -20.9348 2.00000
|
|
9 -20.9343 2.00000
|
|
10 -20.9338 2.00000
|
|
11 -20.9335 2.00000
|
|
12 -20.9333 2.00000
|
|
13 -20.9326 2.00000
|
|
14 -20.9320 2.00000
|
|
15 -20.9316 2.00000
|
|
16 -20.9313 2.00000
|
|
17 -20.9311 2.00000
|
|
18 -20.9307 2.00000
|
|
19 -20.9304 2.00000
|
|
20 -20.9302 2.00000
|
|
21 -20.9294 2.00000
|
|
22 -20.9290 2.00000
|
|
23 -20.9286 2.00000
|
|
24 -20.9280 2.00000
|
|
25 -20.9275 2.00000
|
|
26 -20.9269 2.00000
|
|
27 -20.9264 2.00000
|
|
28 -20.9257 2.00000
|
|
29 -20.9249 2.00000
|
|
30 -20.9244 2.00000
|
|
31 -20.9240 2.00000
|
|
32 -20.9238 2.00000
|
|
33 -20.9234 2.00000
|
|
34 -20.9230 2.00000
|
|
35 -20.9228 2.00000
|
|
36 -20.9225 2.00000
|
|
37 -20.9221 2.00000
|
|
38 -20.9218 2.00000
|
|
39 -20.9215 2.00000
|
|
40 -20.9211 2.00000
|
|
41 -20.9208 2.00000
|
|
42 -20.9206 2.00000
|
|
43 -20.9203 2.00000
|
|
44 -20.9201 2.00000
|
|
45 -20.9197 2.00000
|
|
46 -20.9195 2.00000
|
|
47 -20.9194 2.00000
|
|
48 -20.9190 2.00000
|
|
49 -20.9188 2.00000
|
|
50 -20.9184 2.00000
|
|
51 -20.9182 2.00000
|
|
52 -20.9179 2.00000
|
|
53 -20.9176 2.00000
|
|
54 -20.9173 2.00000
|
|
55 -20.9168 2.00000
|
|
56 -20.9166 2.00000
|
|
57 -20.9163 2.00000
|
|
58 -20.9161 2.00000
|
|
59 -20.9158 2.00000
|
|
60 -20.9157 2.00000
|
|
61 -20.9152 2.00000
|
|
62 -20.9149 2.00000
|
|
63 -20.9146 2.00000
|
|
64 -20.9143 2.00000
|
|
65 -20.9138 2.00000
|
|
66 -20.9131 2.00000
|
|
67 -20.9128 2.00000
|
|
68 -20.9124 2.00000
|
|
69 -20.9118 2.00000
|
|
70 -20.9117 2.00000
|
|
71 -20.9112 2.00000
|
|
72 -20.9110 2.00000
|
|
73 -20.9103 2.00000
|
|
74 -20.9099 2.00000
|
|
75 -20.9096 2.00000
|
|
76 -20.9094 2.00000
|
|
77 -20.9082 2.00000
|
|
78 -20.9080 2.00000
|
|
79 -20.9069 2.00000
|
|
80 -20.9060 2.00000
|
|
81 -20.9051 2.00000
|
|
82 -20.9042 2.00000
|
|
83 -20.9037 2.00000
|
|
84 -20.9029 2.00000
|
|
85 -20.9015 2.00000
|
|
86 -20.9000 2.00000
|
|
87 -20.8991 2.00000
|
|
88 -20.8967 2.00000
|
|
89 -20.8955 2.00000
|
|
90 -20.8931 2.00000
|
|
91 -20.8905 2.00000
|
|
92 -20.8899 2.00000
|
|
93 -20.8874 2.00000
|
|
94 -20.8858 2.00000
|
|
95 -20.8837 2.00000
|
|
96 -20.8798 2.00000
|
|
97 -14.4325 2.00000
|
|
98 -14.3367 2.00000
|
|
99 -14.3340 2.00000
|
|
100 -14.3168 2.00000
|
|
101 -14.2759 2.00000
|
|
102 -14.2626 2.00000
|
|
103 -14.2558 2.00000
|
|
104 -14.2314 2.00000
|
|
105 -14.2279 2.00000
|
|
106 -14.2220 2.00000
|
|
107 -14.2097 2.00000
|
|
108 -14.2044 2.00000
|
|
109 -14.1947 2.00000
|
|
110 -14.1895 2.00000
|
|
111 -14.1854 2.00000
|
|
112 -14.1804 2.00000
|
|
113 -14.1788 2.00000
|
|
114 -14.1715 2.00000
|
|
115 -14.1689 2.00000
|
|
116 -14.1655 2.00000
|
|
117 -14.1592 2.00000
|
|
118 -14.1556 2.00000
|
|
119 -14.1496 2.00000
|
|
120 -14.1440 2.00000
|
|
121 -14.1356 2.00000
|
|
122 -14.1314 2.00000
|
|
123 -14.1235 2.00000
|
|
124 -14.1182 2.00000
|
|
125 -14.1157 2.00000
|
|
126 -14.1031 2.00000
|
|
127 -14.0932 2.00000
|
|
128 -14.0781 2.00000
|
|
129 -3.2555 2.00000
|
|
130 -3.2515 2.00000
|
|
131 -3.2335 2.00000
|
|
132 -3.1650 2.00000
|
|
133 -3.0729 2.00000
|
|
134 -3.0637 2.00000
|
|
135 -3.0570 2.00000
|
|
136 -3.0403 2.00000
|
|
137 -3.0385 2.00000
|
|
138 -3.0309 2.00000
|
|
139 -3.0226 2.00000
|
|
140 -3.0165 2.00000
|
|
141 -3.0111 2.00000
|
|
142 -3.0040 2.00000
|
|
143 -3.0006 2.00000
|
|
144 -2.9840 2.00000
|
|
145 -2.9384 2.00000
|
|
146 -2.9292 2.00000
|
|
147 -2.9233 2.00000
|
|
148 -2.9171 2.00000
|
|
149 -2.9103 2.00000
|
|
150 -2.9033 2.00000
|
|
151 -2.8973 2.00000
|
|
152 -2.8867 2.00000
|
|
153 -2.8751 2.00000
|
|
154 -2.8445 2.00000
|
|
155 -2.8367 2.00000
|
|
156 -2.8196 2.00000
|
|
157 -2.5849 2.00000
|
|
158 -2.5754 2.00000
|
|
159 -2.5709 2.00000
|
|
160 -2.5615 2.00000
|
|
161 -2.5555 2.00000
|
|
162 -2.5497 2.00000
|
|
163 -2.5283 2.00000
|
|
164 -2.5156 2.00000
|
|
165 -2.5098 2.00000
|
|
166 -2.5020 2.00000
|
|
167 -2.4973 2.00000
|
|
168 -2.4864 2.00000
|
|
169 -2.3506 2.00000
|
|
170 -2.3444 2.00000
|
|
171 -2.3376 2.00000
|
|
172 -2.3216 2.00000
|
|
173 -2.3134 2.00000
|
|
174 -2.3040 2.00000
|
|
175 -2.2954 2.00000
|
|
176 -2.2905 2.00000
|
|
177 -2.2845 2.00000
|
|
178 -2.2406 2.00000
|
|
179 -2.2351 2.00000
|
|
180 -2.2276 2.00000
|
|
181 -2.2232 2.00000
|
|
182 -2.2142 2.00000
|
|
183 -2.2061 2.00000
|
|
184 -2.2010 2.00000
|
|
185 -2.1955 2.00000
|
|
186 -2.1842 2.00000
|
|
187 -2.1515 2.00000
|
|
188 -2.1356 2.00000
|
|
189 -2.1318 2.00000
|
|
190 -2.1201 2.00000
|
|
191 -2.1139 2.00000
|
|
192 -2.1023 2.00000
|
|
193 -2.0902 2.00000
|
|
194 -2.0842 2.00000
|
|
195 -2.0765 2.00000
|
|
196 -2.0742 2.00000
|
|
197 -2.0695 2.00000
|
|
198 -2.0670 2.00000
|
|
199 -2.0623 2.00000
|
|
200 -2.0576 2.00000
|
|
201 -2.0523 2.00000
|
|
202 -2.0477 2.00000
|
|
203 -2.0438 2.00000
|
|
204 -2.0379 2.00000
|
|
205 -2.0337 2.00000
|
|
206 -2.0257 2.00000
|
|
207 -2.0182 2.00000
|
|
208 -2.0110 2.00000
|
|
209 -2.0034 2.00000
|
|
210 -1.9936 2.00000
|
|
211 -1.9807 2.00000
|
|
212 -1.9323 2.00000
|
|
213 -1.9242 2.00000
|
|
214 -1.9161 2.00000
|
|
215 -1.9075 2.00000
|
|
216 -1.9043 2.00000
|
|
217 -1.9014 2.00000
|
|
218 -1.8919 2.00000
|
|
219 -1.8882 2.00000
|
|
220 -1.8785 2.00000
|
|
221 -1.8674 2.00000
|
|
222 -1.8410 2.00000
|
|
223 -1.7716 2.00000
|
|
224 -1.7595 2.00000
|
|
225 4.4385 0.00000
|
|
226 5.3747 0.00000
|
|
227 5.4682 0.00000
|
|
228 5.5078 0.00000
|
|
229 5.9969 0.00000
|
|
230 6.0431 0.00000
|
|
231 6.0898 0.00000
|
|
232 6.2141 0.00000
|
|
233 6.5112 0.00000
|
|
234 6.5406 0.00000
|
|
235 6.6641 0.00000
|
|
236 6.7139 0.00000
|
|
237 6.7834 0.00000
|
|
238 6.8676 0.00000
|
|
239 6.9462 0.00000
|
|
240 7.0022 0.00000
|
|
241 7.0360 0.00000
|
|
242 7.1214 0.00000
|
|
243 7.1622 0.00000
|
|
244 7.1885 0.00000
|
|
245 7.2539 0.00000
|
|
246 7.3611 0.00000
|
|
247 7.4277 0.00000
|
|
248 7.5825 0.00000
|
|
249 7.6354 0.00000
|
|
250 7.7634 0.00000
|
|
251 7.7973 0.00000
|
|
252 7.9234 0.00000
|
|
253 8.0096 0.00000
|
|
254 8.0864 0.00000
|
|
255 8.1409 0.00000
|
|
256 8.2704 0.00000
|
|
257 8.3525 0.00000
|
|
258 8.4732 0.00000
|
|
259 8.5591 0.00000
|
|
260 8.6062 0.00000
|
|
261 8.7656 0.00000
|
|
262 8.8079 0.00000
|
|
263 8.8513 0.00000
|
|
264 8.9302 0.00000
|
|
265 9.0166 0.00000
|
|
266 9.1420 0.00000
|
|
267 9.1738 0.00000
|
|
268 9.2821 0.00000
|
|
269 9.3980 0.00000
|
|
270 9.5706 0.00000
|
|
271 9.6443 0.00000
|
|
272 9.7798 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
EDDAV: cpu time 7.86: real time 7.91
|
|
DOS: cpu time 0.00: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 7.87: real time 7.92
|
|
|
|
eigenvalue-minimisations : 632
|
|
total energy-change (2. order) :-0.1963608E+02 (-0.1954831E+02)
|
|
number of electron 448.0000000 magnetization
|
|
augmentation part 448.0000000 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9185.63326179
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1431.91611847
|
|
PAW double counting = 21065.31730818 -23903.28520446
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5406.52945119
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -222.38813181 eV
|
|
|
|
energy without entropy = -222.38813181 energy(sigma->0) = -222.38813181
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : -0.8382 XC(G=0): -8.3739 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -20.9472 2.00000
|
|
2 -20.9472 2.00000
|
|
3 -20.9470 2.00000
|
|
4 -20.9454 2.00000
|
|
5 -20.9413 2.00000
|
|
6 -20.9412 2.00000
|
|
7 -20.9412 2.00000
|
|
8 -20.9411 2.00000
|
|
9 -20.9410 2.00000
|
|
10 -20.9409 2.00000
|
|
11 -20.9408 2.00000
|
|
12 -20.9408 2.00000
|
|
13 -20.9406 2.00000
|
|
14 -20.9379 2.00000
|
|
15 -20.9378 2.00000
|
|
16 -20.9378 2.00000
|
|
17 -20.9375 2.00000
|
|
18 -20.9373 2.00000
|
|
19 -20.9372 2.00000
|
|
20 -20.9370 2.00000
|
|
21 -20.9370 2.00000
|
|
22 -20.9369 2.00000
|
|
23 -20.9368 2.00000
|
|
24 -20.9368 2.00000
|
|
25 -20.9367 2.00000
|
|
26 -20.9365 2.00000
|
|
27 -20.9363 2.00000
|
|
28 -20.9363 2.00000
|
|
29 -20.9303 2.00000
|
|
30 -20.9303 2.00000
|
|
31 -20.9302 2.00000
|
|
32 -20.9300 2.00000
|
|
33 -20.9300 2.00000
|
|
34 -20.9299 2.00000
|
|
35 -20.9298 2.00000
|
|
36 -20.9297 2.00000
|
|
37 -20.9297 2.00000
|
|
38 -20.9286 2.00000
|
|
39 -20.9285 2.00000
|
|
40 -20.9283 2.00000
|
|
41 -20.9275 2.00000
|
|
42 -20.9274 2.00000
|
|
43 -20.9273 2.00000
|
|
44 -20.9254 2.00000
|
|
45 -20.9254 2.00000
|
|
46 -20.9253 2.00000
|
|
47 -20.9253 2.00000
|
|
48 -20.9252 2.00000
|
|
49 -20.9252 2.00000
|
|
50 -20.9251 2.00000
|
|
51 -20.9250 2.00000
|
|
52 -20.9250 2.00000
|
|
53 -20.9249 2.00000
|
|
54 -20.9249 2.00000
|
|
55 -20.9248 2.00000
|
|
56 -20.9247 2.00000
|
|
57 -20.9247 2.00000
|
|
58 -20.9246 2.00000
|
|
59 -20.9234 2.00000
|
|
60 -20.9233 2.00000
|
|
61 -20.9232 2.00000
|
|
62 -20.9228 2.00000
|
|
63 -20.9227 2.00000
|
|
64 -20.9226 2.00000
|
|
65 -20.9222 2.00000
|
|
66 -20.9219 2.00000
|
|
67 -20.9219 2.00000
|
|
68 -20.9218 2.00000
|
|
69 -20.9217 2.00000
|
|
70 -20.9217 2.00000
|
|
71 -20.9215 2.00000
|
|
72 -20.9213 2.00000
|
|
73 -20.9213 2.00000
|
|
74 -20.9212 2.00000
|
|
75 -20.9211 2.00000
|
|
76 -20.9211 2.00000
|
|
77 -20.9210 2.00000
|
|
78 -20.9210 2.00000
|
|
79 -20.9208 2.00000
|
|
80 -20.9208 2.00000
|
|
81 -20.9205 2.00000
|
|
82 -20.9204 2.00000
|
|
83 -20.9203 2.00000
|
|
84 -20.9199 2.00000
|
|
85 -20.9198 2.00000
|
|
86 -20.9197 2.00000
|
|
87 -20.9194 2.00000
|
|
88 -20.9193 2.00000
|
|
89 -20.9192 2.00000
|
|
90 -20.9191 2.00000
|
|
91 -20.9190 2.00000
|
|
92 -20.9184 2.00000
|
|
93 -20.9183 2.00000
|
|
94 -20.9182 2.00000
|
|
95 -20.9178 2.00000
|
|
96 -20.9175 2.00000
|
|
97 -14.4820 2.00000
|
|
98 -14.3947 2.00000
|
|
99 -14.3945 2.00000
|
|
100 -14.3940 2.00000
|
|
101 -14.3285 2.00000
|
|
102 -14.3279 2.00000
|
|
103 -14.3276 2.00000
|
|
104 -14.2839 2.00000
|
|
105 -14.2836 2.00000
|
|
106 -14.2834 2.00000
|
|
107 -14.2831 2.00000
|
|
108 -14.2492 2.00000
|
|
109 -14.2489 2.00000
|
|
110 -14.2485 2.00000
|
|
111 -14.2484 2.00000
|
|
112 -14.2482 2.00000
|
|
113 -14.2478 2.00000
|
|
114 -14.2369 2.00000
|
|
115 -14.2366 2.00000
|
|
116 -14.2363 2.00000
|
|
117 -14.2156 2.00000
|
|
118 -14.2154 2.00000
|
|
119 -14.2151 2.00000
|
|
120 -14.2148 2.00000
|
|
121 -14.2146 2.00000
|
|
122 -14.2142 2.00000
|
|
123 -14.2040 2.00000
|
|
124 -14.2037 2.00000
|
|
125 -14.2036 2.00000
|
|
126 -14.2034 2.00000
|
|
127 -14.2029 2.00000
|
|
128 -14.2026 2.00000
|
|
129 -3.3281 2.00000
|
|
130 -3.3274 2.00000
|
|
131 -3.3265 2.00000
|
|
132 -3.2334 2.00000
|
|
133 -3.1329 2.00000
|
|
134 -3.1324 2.00000
|
|
135 -3.1315 2.00000
|
|
136 -3.0999 2.00000
|
|
137 -3.0984 2.00000
|
|
138 -3.0977 2.00000
|
|
139 -3.0929 2.00000
|
|
140 -3.0927 2.00000
|
|
141 -3.0923 2.00000
|
|
142 -3.0916 2.00000
|
|
143 -3.0914 2.00000
|
|
144 -3.0909 2.00000
|
|
145 -2.9991 2.00000
|
|
146 -2.9985 2.00000
|
|
147 -2.9982 2.00000
|
|
148 -2.9979 2.00000
|
|
149 -2.9974 2.00000
|
|
150 -2.9963 2.00000
|
|
151 -2.9668 2.00000
|
|
152 -2.9658 2.00000
|
|
153 -2.9650 2.00000
|
|
154 -2.9086 2.00000
|
|
155 -2.9081 2.00000
|
|
156 -2.9072 2.00000
|
|
157 -2.6375 2.00000
|
|
158 -2.6367 2.00000
|
|
159 -2.6364 2.00000
|
|
160 -2.6361 2.00000
|
|
161 -2.6357 2.00000
|
|
162 -2.6348 2.00000
|
|
163 -2.5883 2.00000
|
|
164 -2.5877 2.00000
|
|
165 -2.5873 2.00000
|
|
166 -2.5660 2.00000
|
|
167 -2.5652 2.00000
|
|
168 -2.5645 2.00000
|
|
169 -2.4052 2.00000
|
|
170 -2.4045 2.00000
|
|
171 -2.4041 2.00000
|
|
172 -2.3693 2.00000
|
|
173 -2.3688 2.00000
|
|
174 -2.3683 2.00000
|
|
175 -2.3678 2.00000
|
|
176 -2.3674 2.00000
|
|
177 -2.3666 2.00000
|
|
178 -2.2862 2.00000
|
|
179 -2.2859 2.00000
|
|
180 -2.2855 2.00000
|
|
181 -2.2850 2.00000
|
|
182 -2.2846 2.00000
|
|
183 -2.2841 2.00000
|
|
184 -2.2609 2.00000
|
|
185 -2.2602 2.00000
|
|
186 -2.2594 2.00000
|
|
187 -2.2079 2.00000
|
|
188 -2.2069 2.00000
|
|
189 -2.2063 2.00000
|
|
190 -2.1732 2.00000
|
|
191 -2.1730 2.00000
|
|
192 -2.1727 2.00000
|
|
193 -2.1428 2.00000
|
|
194 -2.1422 2.00000
|
|
195 -2.1417 2.00000
|
|
196 -2.1237 2.00000
|
|
197 -2.1232 2.00000
|
|
198 -2.1221 2.00000
|
|
199 -2.1171 2.00000
|
|
200 -2.1167 2.00000
|
|
201 -2.1160 2.00000
|
|
202 -2.1002 2.00000
|
|
203 -2.0996 2.00000
|
|
204 -2.0992 2.00000
|
|
205 -2.0988 2.00000
|
|
206 -2.0987 2.00000
|
|
207 -2.0981 2.00000
|
|
208 -2.0979 2.00000
|
|
209 -2.0654 2.00000
|
|
210 -2.0648 2.00000
|
|
211 -2.0643 2.00000
|
|
212 -1.9906 2.00000
|
|
213 -1.9902 2.00000
|
|
214 -1.9664 2.00000
|
|
215 -1.9657 2.00000
|
|
216 -1.9652 2.00000
|
|
217 -1.9582 2.00000
|
|
218 -1.9576 2.00000
|
|
219 -1.9573 2.00000
|
|
220 -1.9381 2.00000
|
|
221 -1.9377 2.00000
|
|
222 -1.9371 2.00000
|
|
223 -1.8322 2.00000
|
|
224 -1.8319 2.00000
|
|
225 4.2389 0.00000
|
|
226 5.1855 0.00000
|
|
227 5.1876 0.00000
|
|
228 5.1922 0.00000
|
|
229 5.8139 0.00000
|
|
230 5.8182 0.00000
|
|
231 5.8327 0.00000
|
|
232 5.8649 0.00000
|
|
233 6.3586 0.00000
|
|
234 6.3609 0.00000
|
|
235 6.3726 0.00000
|
|
236 6.3910 0.00000
|
|
237 6.4142 0.00000
|
|
238 6.4177 0.00000
|
|
239 6.7161 0.00000
|
|
240 6.7310 0.00000
|
|
241 6.7408 0.00000
|
|
242 6.7951 0.00000
|
|
243 6.8005 0.00000
|
|
244 6.8155 0.00000
|
|
245 6.8284 0.00000
|
|
246 6.8465 0.00000
|
|
247 6.9086 0.00000
|
|
248 7.1774 0.00000
|
|
249 7.1913 0.00000
|
|
250 7.2051 0.00000
|
|
251 7.2443 0.00000
|
|
252 7.2724 0.00000
|
|
253 7.3088 0.00000
|
|
254 7.4451 0.00000
|
|
255 7.4764 0.00000
|
|
256 7.5089 0.00000
|
|
257 7.5602 0.00000
|
|
258 7.5981 0.00000
|
|
259 7.6692 0.00000
|
|
260 7.7354 0.00000
|
|
261 7.8526 0.00000
|
|
262 7.9407 0.00000
|
|
263 8.0021 0.00000
|
|
264 8.1030 0.00000
|
|
265 8.1610 0.00000
|
|
266 8.2263 0.00000
|
|
267 8.2782 0.00000
|
|
268 8.4339 0.00000
|
|
269 8.5222 0.00000
|
|
270 8.5654 0.00000
|
|
271 8.6476 0.00000
|
|
272 8.7201 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
EDDAV: cpu time 9.55: real time 9.59
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.08: real time 1.08
|
|
MIXING: cpu time 0.00: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.64: real time 10.68
|
|
|
|
eigenvalue-minimisations : 816
|
|
total energy-change (2. order) :-0.9282608E+00 (-0.9281479E+00)
|
|
number of electron 447.9999923 magnetization
|
|
augmentation part 111.8540059 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10569E+01 rms(broyden)= 0.10565E+01
|
|
rms(prec ) = 0.15931E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9185.63326179
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1431.91611847
|
|
PAW double counting = 21065.31730818 -23903.28520446
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5407.45771200
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -223.31639262 eV
|
|
|
|
energy without entropy = -223.31639262 energy(sigma->0) = -223.31639262
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : -0.8236 XC(G=0): -8.3739 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -20.9477 2.00000
|
|
2 -20.9477 2.00000
|
|
3 -20.9476 2.00000
|
|
4 -20.9458 2.00000
|
|
5 -20.9417 2.00000
|
|
6 -20.9417 2.00000
|
|
7 -20.9417 2.00000
|
|
8 -20.9414 2.00000
|
|
9 -20.9414 2.00000
|
|
10 -20.9414 2.00000
|
|
11 -20.9414 2.00000
|
|
12 -20.9414 2.00000
|
|
13 -20.9414 2.00000
|
|
14 -20.9383 2.00000
|
|
15 -20.9383 2.00000
|
|
16 -20.9383 2.00000
|
|
17 -20.9378 2.00000
|
|
18 -20.9378 2.00000
|
|
19 -20.9378 2.00000
|
|
20 -20.9373 2.00000
|
|
21 -20.9373 2.00000
|
|
22 -20.9373 2.00000
|
|
23 -20.9373 2.00000
|
|
24 -20.9373 2.00000
|
|
25 -20.9373 2.00000
|
|
26 -20.9369 2.00000
|
|
27 -20.9369 2.00000
|
|
28 -20.9369 2.00000
|
|
29 -20.9307 2.00000
|
|
30 -20.9307 2.00000
|
|
31 -20.9307 2.00000
|
|
32 -20.9304 2.00000
|
|
33 -20.9304 2.00000
|
|
34 -20.9304 2.00000
|
|
35 -20.9304 2.00000
|
|
36 -20.9304 2.00000
|
|
37 -20.9304 2.00000
|
|
38 -20.9290 2.00000
|
|
39 -20.9290 2.00000
|
|
40 -20.9290 2.00000
|
|
41 -20.9278 2.00000
|
|
42 -20.9278 2.00000
|
|
43 -20.9278 2.00000
|
|
44 -20.9258 2.00000
|
|
45 -20.9258 2.00000
|
|
46 -20.9258 2.00000
|
|
47 -20.9258 2.00000
|
|
48 -20.9258 2.00000
|
|
49 -20.9258 2.00000
|
|
50 -20.9254 2.00000
|
|
51 -20.9254 2.00000
|
|
52 -20.9254 2.00000
|
|
53 -20.9254 2.00000
|
|
54 -20.9254 2.00000
|
|
55 -20.9254 2.00000
|
|
56 -20.9253 2.00000
|
|
57 -20.9253 2.00000
|
|
58 -20.9253 2.00000
|
|
59 -20.9238 2.00000
|
|
60 -20.9238 2.00000
|
|
61 -20.9238 2.00000
|
|
62 -20.9232 2.00000
|
|
63 -20.9232 2.00000
|
|
64 -20.9232 2.00000
|
|
65 -20.9228 2.00000
|
|
66 -20.9223 2.00000
|
|
67 -20.9223 2.00000
|
|
68 -20.9223 2.00000
|
|
69 -20.9221 2.00000
|
|
70 -20.9221 2.00000
|
|
71 -20.9221 2.00000
|
|
72 -20.9218 2.00000
|
|
73 -20.9218 2.00000
|
|
74 -20.9218 2.00000
|
|
75 -20.9215 2.00000
|
|
76 -20.9215 2.00000
|
|
77 -20.9215 2.00000
|
|
78 -20.9215 2.00000
|
|
79 -20.9215 2.00000
|
|
80 -20.9215 2.00000
|
|
81 -20.9209 2.00000
|
|
82 -20.9209 2.00000
|
|
83 -20.9209 2.00000
|
|
84 -20.9203 2.00000
|
|
85 -20.9203 2.00000
|
|
86 -20.9203 2.00000
|
|
87 -20.9198 2.00000
|
|
88 -20.9198 2.00000
|
|
89 -20.9198 2.00000
|
|
90 -20.9197 2.00000
|
|
91 -20.9197 2.00000
|
|
92 -20.9189 2.00000
|
|
93 -20.9189 2.00000
|
|
94 -20.9189 2.00000
|
|
95 -20.9183 2.00000
|
|
96 -20.9183 2.00000
|
|
97 -14.4838 2.00000
|
|
98 -14.3966 2.00000
|
|
99 -14.3966 2.00000
|
|
100 -14.3966 2.00000
|
|
101 -14.3303 2.00000
|
|
102 -14.3302 2.00000
|
|
103 -14.3302 2.00000
|
|
104 -14.2858 2.00000
|
|
105 -14.2858 2.00000
|
|
106 -14.2858 2.00000
|
|
107 -14.2857 2.00000
|
|
108 -14.2508 2.00000
|
|
109 -14.2508 2.00000
|
|
110 -14.2508 2.00000
|
|
111 -14.2508 2.00000
|
|
112 -14.2508 2.00000
|
|
113 -14.2508 2.00000
|
|
114 -14.2388 2.00000
|
|
115 -14.2388 2.00000
|
|
116 -14.2388 2.00000
|
|
117 -14.2175 2.00000
|
|
118 -14.2174 2.00000
|
|
119 -14.2174 2.00000
|
|
120 -14.2170 2.00000
|
|
121 -14.2170 2.00000
|
|
122 -14.2170 2.00000
|
|
123 -14.2056 2.00000
|
|
124 -14.2056 2.00000
|
|
125 -14.2056 2.00000
|
|
126 -14.2056 2.00000
|
|
127 -14.2055 2.00000
|
|
128 -14.2055 2.00000
|
|
129 -3.3324 2.00000
|
|
130 -3.3324 2.00000
|
|
131 -3.3324 2.00000
|
|
132 -3.2375 2.00000
|
|
133 -3.1361 2.00000
|
|
134 -3.1360 2.00000
|
|
135 -3.1360 2.00000
|
|
136 -3.1037 2.00000
|
|
137 -3.1037 2.00000
|
|
138 -3.1036 2.00000
|
|
139 -3.0962 2.00000
|
|
140 -3.0962 2.00000
|
|
141 -3.0962 2.00000
|
|
142 -3.0962 2.00000
|
|
143 -3.0962 2.00000
|
|
144 -3.0962 2.00000
|
|
145 -3.0021 2.00000
|
|
146 -3.0021 2.00000
|
|
147 -3.0020 2.00000
|
|
148 -3.0020 2.00000
|
|
149 -3.0020 2.00000
|
|
150 -3.0020 2.00000
|
|
151 -2.9698 2.00000
|
|
152 -2.9698 2.00000
|
|
153 -2.9698 2.00000
|
|
154 -2.9118 2.00000
|
|
155 -2.9117 2.00000
|
|
156 -2.9117 2.00000
|
|
157 -2.6402 2.00000
|
|
158 -2.6402 2.00000
|
|
159 -2.6402 2.00000
|
|
160 -2.6402 2.00000
|
|
161 -2.6401 2.00000
|
|
162 -2.6401 2.00000
|
|
163 -2.5917 2.00000
|
|
164 -2.5917 2.00000
|
|
165 -2.5916 2.00000
|
|
166 -2.5687 2.00000
|
|
167 -2.5687 2.00000
|
|
168 -2.5687 2.00000
|
|
169 -2.4078 2.00000
|
|
170 -2.4078 2.00000
|
|
171 -2.4078 2.00000
|
|
172 -2.3715 2.00000
|
|
173 -2.3715 2.00000
|
|
174 -2.3715 2.00000
|
|
175 -2.3715 2.00000
|
|
176 -2.3715 2.00000
|
|
177 -2.3714 2.00000
|
|
178 -2.2886 2.00000
|
|
179 -2.2886 2.00000
|
|
180 -2.2885 2.00000
|
|
181 -2.2885 2.00000
|
|
182 -2.2885 2.00000
|
|
183 -2.2885 2.00000
|
|
184 -2.2633 2.00000
|
|
185 -2.2632 2.00000
|
|
186 -2.2632 2.00000
|
|
187 -2.2108 2.00000
|
|
188 -2.2107 2.00000
|
|
189 -2.2107 2.00000
|
|
190 -2.1760 2.00000
|
|
191 -2.1760 2.00000
|
|
192 -2.1760 2.00000
|
|
193 -2.1456 2.00000
|
|
194 -2.1455 2.00000
|
|
195 -2.1455 2.00000
|
|
196 -2.1266 2.00000
|
|
197 -2.1266 2.00000
|
|
198 -2.1266 2.00000
|
|
199 -2.1194 2.00000
|
|
200 -2.1194 2.00000
|
|
201 -2.1194 2.00000
|
|
202 -2.1027 2.00000
|
|
203 -2.1020 2.00000
|
|
204 -2.1020 2.00000
|
|
205 -2.1020 2.00000
|
|
206 -2.1019 2.00000
|
|
207 -2.1019 2.00000
|
|
208 -2.1019 2.00000
|
|
209 -2.0679 2.00000
|
|
210 -2.0678 2.00000
|
|
211 -2.0678 2.00000
|
|
212 -1.9937 2.00000
|
|
213 -1.9936 2.00000
|
|
214 -1.9688 2.00000
|
|
215 -1.9688 2.00000
|
|
216 -1.9687 2.00000
|
|
217 -1.9608 2.00000
|
|
218 -1.9608 2.00000
|
|
219 -1.9608 2.00000
|
|
220 -1.9404 2.00000
|
|
221 -1.9403 2.00000
|
|
222 -1.9403 2.00000
|
|
223 -1.8351 2.00000
|
|
224 -1.8350 2.00000
|
|
225 4.2355 0.00000
|
|
226 5.1794 0.00000
|
|
227 5.1794 0.00000
|
|
228 5.1796 0.00000
|
|
229 5.8023 0.00000
|
|
230 5.8026 0.00000
|
|
231 5.8032 0.00000
|
|
232 5.8560 0.00000
|
|
233 6.3499 0.00000
|
|
234 6.3502 0.00000
|
|
235 6.3505 0.00000
|
|
236 6.3695 0.00000
|
|
237 6.3706 0.00000
|
|
238 6.3715 0.00000
|
|
239 6.7065 0.00000
|
|
240 6.7073 0.00000
|
|
241 6.7081 0.00000
|
|
242 6.7727 0.00000
|
|
243 6.7734 0.00000
|
|
244 6.7740 0.00000
|
|
245 6.7750 0.00000
|
|
246 6.7769 0.00000
|
|
247 6.7822 0.00000
|
|
248 7.1463 0.00000
|
|
249 7.1484 0.00000
|
|
250 7.1534 0.00000
|
|
251 7.1728 0.00000
|
|
252 7.1791 0.00000
|
|
253 7.1845 0.00000
|
|
254 7.3916 0.00000
|
|
255 7.3973 0.00000
|
|
256 7.4021 0.00000
|
|
257 7.4128 0.00000
|
|
258 7.4198 0.00000
|
|
259 7.4355 0.00000
|
|
260 7.6481 0.00000
|
|
261 7.6725 0.00000
|
|
262 7.6982 0.00000
|
|
263 7.8648 0.00000
|
|
264 7.8914 0.00000
|
|
265 7.9275 0.00000
|
|
266 7.9519 0.00000
|
|
267 7.9876 0.00000
|
|
268 8.1766 0.00000
|
|
269 8.3019 0.00000
|
|
270 8.3525 0.00000
|
|
271 8.4220 0.00000
|
|
272 8.5723 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.71: real time 0.72
|
|
SETDIJ: cpu time 0.48: real time 0.48
|
|
EDDAV: cpu time 7.66: real time 7.69
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.08: real time 1.07
|
|
MIXING: cpu time 0.21: real time 0.22
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.15: real time 10.20
|
|
|
|
eigenvalue-minimisations : 616
|
|
total energy-change (2. order) : 0.6320661E+01 (-0.1521289E+01)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 112.7066975 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.47069E+00 rms(broyden)= 0.47054E+00
|
|
rms(prec ) = 0.67257E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.2876
|
|
1.2876
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9282.79579574
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1443.46952710
|
|
PAW double counting = 21459.12058427 -24296.43204403
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5316.18436171
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.99573113 eV
|
|
|
|
energy without entropy = -216.99573113 energy(sigma->0) = -216.99573113
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : -0.1895 XC(G=0): -8.2457 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.3105 2.00000
|
|
2 -21.3105 2.00000
|
|
3 -21.3105 2.00000
|
|
4 -21.3088 2.00000
|
|
5 -21.3055 2.00000
|
|
6 -21.3054 2.00000
|
|
7 -21.3054 2.00000
|
|
8 -21.3051 2.00000
|
|
9 -21.3051 2.00000
|
|
10 -21.3051 2.00000
|
|
11 -21.3051 2.00000
|
|
12 -21.3051 2.00000
|
|
13 -21.3051 2.00000
|
|
14 -21.3028 2.00000
|
|
15 -21.3028 2.00000
|
|
16 -21.3028 2.00000
|
|
17 -21.3021 2.00000
|
|
18 -21.3021 2.00000
|
|
19 -21.3021 2.00000
|
|
20 -21.3020 2.00000
|
|
21 -21.3020 2.00000
|
|
22 -21.3020 2.00000
|
|
23 -21.3020 2.00000
|
|
24 -21.3020 2.00000
|
|
25 -21.3020 2.00000
|
|
26 -21.3013 2.00000
|
|
27 -21.3013 2.00000
|
|
28 -21.3013 2.00000
|
|
29 -21.2959 2.00000
|
|
30 -21.2959 2.00000
|
|
31 -21.2959 2.00000
|
|
32 -21.2959 2.00000
|
|
33 -21.2959 2.00000
|
|
34 -21.2959 2.00000
|
|
35 -21.2955 2.00000
|
|
36 -21.2955 2.00000
|
|
37 -21.2955 2.00000
|
|
38 -21.2947 2.00000
|
|
39 -21.2947 2.00000
|
|
40 -21.2947 2.00000
|
|
41 -21.2935 2.00000
|
|
42 -21.2935 2.00000
|
|
43 -21.2935 2.00000
|
|
44 -21.2917 2.00000
|
|
45 -21.2917 2.00000
|
|
46 -21.2917 2.00000
|
|
47 -21.2917 2.00000
|
|
48 -21.2917 2.00000
|
|
49 -21.2917 2.00000
|
|
50 -21.2913 2.00000
|
|
51 -21.2913 2.00000
|
|
52 -21.2913 2.00000
|
|
53 -21.2913 2.00000
|
|
54 -21.2913 2.00000
|
|
55 -21.2913 2.00000
|
|
56 -21.2913 2.00000
|
|
57 -21.2913 2.00000
|
|
58 -21.2913 2.00000
|
|
59 -21.2899 2.00000
|
|
60 -21.2899 2.00000
|
|
61 -21.2899 2.00000
|
|
62 -21.2893 2.00000
|
|
63 -21.2893 2.00000
|
|
64 -21.2893 2.00000
|
|
65 -21.2886 2.00000
|
|
66 -21.2885 2.00000
|
|
67 -21.2885 2.00000
|
|
68 -21.2885 2.00000
|
|
69 -21.2884 2.00000
|
|
70 -21.2884 2.00000
|
|
71 -21.2884 2.00000
|
|
72 -21.2881 2.00000
|
|
73 -21.2881 2.00000
|
|
74 -21.2881 2.00000
|
|
75 -21.2878 2.00000
|
|
76 -21.2878 2.00000
|
|
77 -21.2878 2.00000
|
|
78 -21.2878 2.00000
|
|
79 -21.2878 2.00000
|
|
80 -21.2878 2.00000
|
|
81 -21.2872 2.00000
|
|
82 -21.2872 2.00000
|
|
83 -21.2872 2.00000
|
|
84 -21.2866 2.00000
|
|
85 -21.2866 2.00000
|
|
86 -21.2866 2.00000
|
|
87 -21.2861 2.00000
|
|
88 -21.2861 2.00000
|
|
89 -21.2861 2.00000
|
|
90 -21.2861 2.00000
|
|
91 -21.2861 2.00000
|
|
92 -21.2853 2.00000
|
|
93 -21.2853 2.00000
|
|
94 -21.2853 2.00000
|
|
95 -21.2847 2.00000
|
|
96 -21.2847 2.00000
|
|
97 -13.7491 2.00000
|
|
98 -13.6546 2.00000
|
|
99 -13.6546 2.00000
|
|
100 -13.6546 2.00000
|
|
101 -13.5828 2.00000
|
|
102 -13.5828 2.00000
|
|
103 -13.5828 2.00000
|
|
104 -13.5350 2.00000
|
|
105 -13.5322 2.00000
|
|
106 -13.5322 2.00000
|
|
107 -13.5322 2.00000
|
|
108 -13.4949 2.00000
|
|
109 -13.4949 2.00000
|
|
110 -13.4949 2.00000
|
|
111 -13.4949 2.00000
|
|
112 -13.4949 2.00000
|
|
113 -13.4949 2.00000
|
|
114 -13.4830 2.00000
|
|
115 -13.4830 2.00000
|
|
116 -13.4830 2.00000
|
|
117 -13.4578 2.00000
|
|
118 -13.4578 2.00000
|
|
119 -13.4578 2.00000
|
|
120 -13.4543 2.00000
|
|
121 -13.4543 2.00000
|
|
122 -13.4543 2.00000
|
|
123 -13.4431 2.00000
|
|
124 -13.4431 2.00000
|
|
125 -13.4431 2.00000
|
|
126 -13.4431 2.00000
|
|
127 -13.4431 2.00000
|
|
128 -13.4431 2.00000
|
|
129 -2.8245 2.00000
|
|
130 -2.8245 2.00000
|
|
131 -2.8244 2.00000
|
|
132 -2.7228 2.00000
|
|
133 -2.6098 2.00000
|
|
134 -2.6097 2.00000
|
|
135 -2.6097 2.00000
|
|
136 -2.5770 2.00000
|
|
137 -2.5769 2.00000
|
|
138 -2.5768 2.00000
|
|
139 -2.5689 2.00000
|
|
140 -2.5689 2.00000
|
|
141 -2.5689 2.00000
|
|
142 -2.5689 2.00000
|
|
143 -2.5689 2.00000
|
|
144 -2.5688 2.00000
|
|
145 -2.4653 2.00000
|
|
146 -2.4653 2.00000
|
|
147 -2.4653 2.00000
|
|
148 -2.4653 2.00000
|
|
149 -2.4652 2.00000
|
|
150 -2.4650 2.00000
|
|
151 -2.4314 2.00000
|
|
152 -2.4314 2.00000
|
|
153 -2.4314 2.00000
|
|
154 -2.3705 2.00000
|
|
155 -2.3705 2.00000
|
|
156 -2.3704 2.00000
|
|
157 -2.0698 2.00000
|
|
158 -2.0698 2.00000
|
|
159 -2.0697 2.00000
|
|
160 -2.0697 2.00000
|
|
161 -2.0697 2.00000
|
|
162 -2.0697 2.00000
|
|
163 -2.0168 2.00000
|
|
164 -2.0167 2.00000
|
|
165 -2.0167 2.00000
|
|
166 -1.9975 2.00000
|
|
167 -1.9975 2.00000
|
|
168 -1.9975 2.00000
|
|
169 -1.8126 2.00000
|
|
170 -1.8126 2.00000
|
|
171 -1.8126 2.00000
|
|
172 -1.7742 2.00000
|
|
173 -1.7742 2.00000
|
|
174 -1.7742 2.00000
|
|
175 -1.7741 2.00000
|
|
176 -1.7741 2.00000
|
|
177 -1.7741 2.00000
|
|
178 -1.6797 2.00000
|
|
179 -1.6797 2.00000
|
|
180 -1.6797 2.00000
|
|
181 -1.6797 2.00000
|
|
182 -1.6797 2.00000
|
|
183 -1.6797 2.00000
|
|
184 -1.6506 2.00000
|
|
185 -1.6506 2.00000
|
|
186 -1.6506 2.00000
|
|
187 -1.5956 2.00000
|
|
188 -1.5956 2.00000
|
|
189 -1.5956 2.00000
|
|
190 -1.5556 2.00000
|
|
191 -1.5556 2.00000
|
|
192 -1.5556 2.00000
|
|
193 -1.5221 2.00000
|
|
194 -1.5221 2.00000
|
|
195 -1.5221 2.00000
|
|
196 -1.5035 2.00000
|
|
197 -1.5035 2.00000
|
|
198 -1.5035 2.00000
|
|
199 -1.4904 2.00000
|
|
200 -1.4903 2.00000
|
|
201 -1.4903 2.00000
|
|
202 -1.4839 2.00000
|
|
203 -1.4723 2.00000
|
|
204 -1.4722 2.00000
|
|
205 -1.4722 2.00000
|
|
206 -1.4722 2.00000
|
|
207 -1.4722 2.00000
|
|
208 -1.4722 2.00000
|
|
209 -1.4335 2.00000
|
|
210 -1.4335 2.00000
|
|
211 -1.4335 2.00000
|
|
212 -1.3518 2.00000
|
|
213 -1.3518 2.00000
|
|
214 -1.3280 2.00000
|
|
215 -1.3280 2.00000
|
|
216 -1.3280 2.00000
|
|
217 -1.3192 2.00000
|
|
218 -1.3192 2.00000
|
|
219 -1.3191 2.00000
|
|
220 -1.2932 2.00000
|
|
221 -1.2932 2.00000
|
|
222 -1.2932 2.00000
|
|
223 -1.1804 2.00000
|
|
224 -1.1804 2.00000
|
|
225 4.4351 0.00000
|
|
226 5.4097 0.00000
|
|
227 5.4097 0.00000
|
|
228 5.4098 0.00000
|
|
229 6.0297 0.00000
|
|
230 6.0298 0.00000
|
|
231 6.0298 0.00000
|
|
232 6.0376 0.00000
|
|
233 6.5290 0.00000
|
|
234 6.5291 0.00000
|
|
235 6.5292 0.00000
|
|
236 6.5809 0.00000
|
|
237 6.5810 0.00000
|
|
238 6.5812 0.00000
|
|
239 6.8157 0.00000
|
|
240 6.8159 0.00000
|
|
241 6.8160 0.00000
|
|
242 6.9938 0.00000
|
|
243 6.9939 0.00000
|
|
244 6.9940 0.00000
|
|
245 6.9942 0.00000
|
|
246 6.9946 0.00000
|
|
247 6.9951 0.00000
|
|
248 7.3401 0.00000
|
|
249 7.3404 0.00000
|
|
250 7.3408 0.00000
|
|
251 7.3413 0.00000
|
|
252 7.3418 0.00000
|
|
253 7.3434 0.00000
|
|
254 7.5357 0.00000
|
|
255 7.5367 0.00000
|
|
256 7.5373 0.00000
|
|
257 7.5385 0.00000
|
|
258 7.5406 0.00000
|
|
259 7.5444 0.00000
|
|
260 7.8127 0.00000
|
|
261 7.8182 0.00000
|
|
262 7.8258 0.00000
|
|
263 8.0484 0.00000
|
|
264 8.0554 0.00000
|
|
265 8.0658 0.00000
|
|
266 8.0738 0.00000
|
|
267 8.0981 0.00000
|
|
268 8.2056 0.00000
|
|
269 8.4484 0.00000
|
|
270 8.4804 0.00000
|
|
271 8.5381 0.00000
|
|
272 8.6896 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.76: real time 0.78
|
|
SETDIJ: cpu time 0.49: real time 0.49
|
|
EDDAV: cpu time 8.03: real time 8.06
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.06: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.36: real time 10.42
|
|
|
|
eigenvalue-minimisations : 656
|
|
total energy-change (2. order) : 0.3641354E+00 (-0.2961655E+00)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0662167 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.25982E+00 rms(broyden)= 0.25974E+00
|
|
rms(prec ) = 0.32157E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0455
|
|
1.4018 2.6893
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9318.36726352
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1449.87287294
|
|
PAW double counting = 21631.05634590 -24472.67628558
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5282.34362443
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.63159571 eV
|
|
|
|
energy without entropy = -216.63159571 energy(sigma->0) = -216.63159571
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.1168 XC(G=0): -8.1485 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.5175 2.00000
|
|
2 -21.5175 2.00000
|
|
3 -21.5175 2.00000
|
|
4 -21.5159 2.00000
|
|
5 -21.5129 2.00000
|
|
6 -21.5129 2.00000
|
|
7 -21.5129 2.00000
|
|
8 -21.5125 2.00000
|
|
9 -21.5125 2.00000
|
|
10 -21.5125 2.00000
|
|
11 -21.5125 2.00000
|
|
12 -21.5125 2.00000
|
|
13 -21.5125 2.00000
|
|
14 -21.5107 2.00000
|
|
15 -21.5107 2.00000
|
|
16 -21.5107 2.00000
|
|
17 -21.5098 2.00000
|
|
18 -21.5098 2.00000
|
|
19 -21.5098 2.00000
|
|
20 -21.5098 2.00000
|
|
21 -21.5098 2.00000
|
|
22 -21.5098 2.00000
|
|
23 -21.5096 2.00000
|
|
24 -21.5096 2.00000
|
|
25 -21.5096 2.00000
|
|
26 -21.5090 2.00000
|
|
27 -21.5090 2.00000
|
|
28 -21.5090 2.00000
|
|
29 -21.5041 2.00000
|
|
30 -21.5041 2.00000
|
|
31 -21.5041 2.00000
|
|
32 -21.5041 2.00000
|
|
33 -21.5041 2.00000
|
|
34 -21.5041 2.00000
|
|
35 -21.5035 2.00000
|
|
36 -21.5035 2.00000
|
|
37 -21.5035 2.00000
|
|
38 -21.5029 2.00000
|
|
39 -21.5029 2.00000
|
|
40 -21.5029 2.00000
|
|
41 -21.5017 2.00000
|
|
42 -21.5017 2.00000
|
|
43 -21.5017 2.00000
|
|
44 -21.5001 2.00000
|
|
45 -21.5001 2.00000
|
|
46 -21.5001 2.00000
|
|
47 -21.5001 2.00000
|
|
48 -21.5001 2.00000
|
|
49 -21.5001 2.00000
|
|
50 -21.4997 2.00000
|
|
51 -21.4997 2.00000
|
|
52 -21.4997 2.00000
|
|
53 -21.4996 2.00000
|
|
54 -21.4996 2.00000
|
|
55 -21.4996 2.00000
|
|
56 -21.4996 2.00000
|
|
57 -21.4996 2.00000
|
|
58 -21.4996 2.00000
|
|
59 -21.4983 2.00000
|
|
60 -21.4983 2.00000
|
|
61 -21.4983 2.00000
|
|
62 -21.4978 2.00000
|
|
63 -21.4978 2.00000
|
|
64 -21.4978 2.00000
|
|
65 -21.4970 2.00000
|
|
66 -21.4970 2.00000
|
|
67 -21.4970 2.00000
|
|
68 -21.4970 2.00000
|
|
69 -21.4969 2.00000
|
|
70 -21.4969 2.00000
|
|
71 -21.4969 2.00000
|
|
72 -21.4966 2.00000
|
|
73 -21.4966 2.00000
|
|
74 -21.4966 2.00000
|
|
75 -21.4963 2.00000
|
|
76 -21.4963 2.00000
|
|
77 -21.4963 2.00000
|
|
78 -21.4963 2.00000
|
|
79 -21.4963 2.00000
|
|
80 -21.4963 2.00000
|
|
81 -21.4958 2.00000
|
|
82 -21.4958 2.00000
|
|
83 -21.4958 2.00000
|
|
84 -21.4951 2.00000
|
|
85 -21.4951 2.00000
|
|
86 -21.4951 2.00000
|
|
87 -21.4947 2.00000
|
|
88 -21.4947 2.00000
|
|
89 -21.4947 2.00000
|
|
90 -21.4947 2.00000
|
|
91 -21.4947 2.00000
|
|
92 -21.4940 2.00000
|
|
93 -21.4940 2.00000
|
|
94 -21.4940 2.00000
|
|
95 -21.4933 2.00000
|
|
96 -21.4933 2.00000
|
|
97 -13.4161 2.00000
|
|
98 -13.3187 2.00000
|
|
99 -13.3187 2.00000
|
|
100 -13.3187 2.00000
|
|
101 -13.2446 2.00000
|
|
102 -13.2446 2.00000
|
|
103 -13.2446 2.00000
|
|
104 -13.1954 2.00000
|
|
105 -13.1913 2.00000
|
|
106 -13.1913 2.00000
|
|
107 -13.1913 2.00000
|
|
108 -13.1531 2.00000
|
|
109 -13.1531 2.00000
|
|
110 -13.1531 2.00000
|
|
111 -13.1531 2.00000
|
|
112 -13.1531 2.00000
|
|
113 -13.1531 2.00000
|
|
114 -13.1413 2.00000
|
|
115 -13.1413 2.00000
|
|
116 -13.1413 2.00000
|
|
117 -13.1145 2.00000
|
|
118 -13.1145 2.00000
|
|
119 -13.1145 2.00000
|
|
120 -13.1096 2.00000
|
|
121 -13.1096 2.00000
|
|
122 -13.1096 2.00000
|
|
123 -13.0985 2.00000
|
|
124 -13.0985 2.00000
|
|
125 -13.0985 2.00000
|
|
126 -13.0985 2.00000
|
|
127 -13.0985 2.00000
|
|
128 -13.0985 2.00000
|
|
129 -2.5859 2.00000
|
|
130 -2.5859 2.00000
|
|
131 -2.5859 2.00000
|
|
132 -2.4815 2.00000
|
|
133 -2.3624 2.00000
|
|
134 -2.3624 2.00000
|
|
135 -2.3623 2.00000
|
|
136 -2.3312 2.00000
|
|
137 -2.3312 2.00000
|
|
138 -2.3312 2.00000
|
|
139 -2.3227 2.00000
|
|
140 -2.3227 2.00000
|
|
141 -2.3227 2.00000
|
|
142 -2.3227 2.00000
|
|
143 -2.3227 2.00000
|
|
144 -2.3227 2.00000
|
|
145 -2.2148 2.00000
|
|
146 -2.2148 2.00000
|
|
147 -2.2148 2.00000
|
|
148 -2.2148 2.00000
|
|
149 -2.2148 2.00000
|
|
150 -2.2148 2.00000
|
|
151 -2.1800 2.00000
|
|
152 -2.1800 2.00000
|
|
153 -2.1800 2.00000
|
|
154 -2.1188 2.00000
|
|
155 -2.1188 2.00000
|
|
156 -2.1188 2.00000
|
|
157 -1.8065 2.00000
|
|
158 -1.8065 2.00000
|
|
159 -1.8065 2.00000
|
|
160 -1.8065 2.00000
|
|
161 -1.8065 2.00000
|
|
162 -1.8065 2.00000
|
|
163 -1.7516 2.00000
|
|
164 -1.7516 2.00000
|
|
165 -1.7516 2.00000
|
|
166 -1.7338 2.00000
|
|
167 -1.7338 2.00000
|
|
168 -1.7338 2.00000
|
|
169 -1.5403 2.00000
|
|
170 -1.5403 2.00000
|
|
171 -1.5402 2.00000
|
|
172 -1.5003 2.00000
|
|
173 -1.5003 2.00000
|
|
174 -1.5003 2.00000
|
|
175 -1.5003 2.00000
|
|
176 -1.5003 2.00000
|
|
177 -1.5003 2.00000
|
|
178 -1.4021 2.00000
|
|
179 -1.4021 2.00000
|
|
180 -1.4021 2.00000
|
|
181 -1.4021 2.00000
|
|
182 -1.4021 2.00000
|
|
183 -1.4021 2.00000
|
|
184 -1.3713 2.00000
|
|
185 -1.3713 2.00000
|
|
186 -1.3713 2.00000
|
|
187 -1.3150 2.00000
|
|
188 -1.3150 2.00000
|
|
189 -1.3150 2.00000
|
|
190 -1.2725 2.00000
|
|
191 -1.2725 2.00000
|
|
192 -1.2725 2.00000
|
|
193 -1.2383 2.00000
|
|
194 -1.2383 2.00000
|
|
195 -1.2383 2.00000
|
|
196 -1.2197 2.00000
|
|
197 -1.2197 2.00000
|
|
198 -1.2197 2.00000
|
|
199 -1.2041 2.00000
|
|
200 -1.2041 2.00000
|
|
201 -1.2041 2.00000
|
|
202 -1.2017 2.00000
|
|
203 -1.1858 2.00000
|
|
204 -1.1858 2.00000
|
|
205 -1.1858 2.00000
|
|
206 -1.1858 2.00000
|
|
207 -1.1858 2.00000
|
|
208 -1.1858 2.00000
|
|
209 -1.1450 2.00000
|
|
210 -1.1450 2.00000
|
|
211 -1.1450 2.00000
|
|
212 -1.0602 2.00000
|
|
213 -1.0602 2.00000
|
|
214 -1.0371 2.00000
|
|
215 -1.0371 2.00000
|
|
216 -1.0371 2.00000
|
|
217 -1.0278 2.00000
|
|
218 -1.0278 2.00000
|
|
219 -1.0278 2.00000
|
|
220 -0.9995 2.00000
|
|
221 -0.9995 2.00000
|
|
222 -0.9995 2.00000
|
|
223 -0.8836 2.00000
|
|
224 -0.8836 2.00000
|
|
225 4.5802 0.00000
|
|
226 5.5669 0.00000
|
|
227 5.5669 0.00000
|
|
228 5.5669 0.00000
|
|
229 6.1792 0.00000
|
|
230 6.1874 0.00000
|
|
231 6.1874 0.00000
|
|
232 6.1874 0.00000
|
|
233 6.6722 0.00000
|
|
234 6.6723 0.00000
|
|
235 6.6723 0.00000
|
|
236 6.7187 0.00000
|
|
237 6.7188 0.00000
|
|
238 6.7188 0.00000
|
|
239 6.8950 0.00000
|
|
240 6.8951 0.00000
|
|
241 6.8952 0.00000
|
|
242 7.1486 0.00000
|
|
243 7.1486 0.00000
|
|
244 7.1487 0.00000
|
|
245 7.1487 0.00000
|
|
246 7.1487 0.00000
|
|
247 7.1488 0.00000
|
|
248 7.4804 0.00000
|
|
249 7.4805 0.00000
|
|
250 7.4805 0.00000
|
|
251 7.4889 0.00000
|
|
252 7.4889 0.00000
|
|
253 7.4891 0.00000
|
|
254 7.6372 0.00000
|
|
255 7.6375 0.00000
|
|
256 7.6377 0.00000
|
|
257 7.6378 0.00000
|
|
258 7.6381 0.00000
|
|
259 7.6390 0.00000
|
|
260 7.9523 0.00000
|
|
261 7.9537 0.00000
|
|
262 7.9555 0.00000
|
|
263 8.1885 0.00000
|
|
264 8.1906 0.00000
|
|
265 8.1942 0.00000
|
|
266 8.1978 0.00000
|
|
267 8.2085 0.00000
|
|
268 8.2576 0.00000
|
|
269 8.5640 0.00000
|
|
270 8.5870 0.00000
|
|
271 8.6222 0.00000
|
|
272 8.7339 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.72: real time 0.73
|
|
SETDIJ: cpu time 0.47: real time 0.48
|
|
EDDAV: cpu time 7.43: real time 7.46
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.07: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 9.71: real time 9.76
|
|
|
|
eigenvalue-minimisations : 592
|
|
total energy-change (2. order) :-0.1886510E+00 (-0.3237876E-01)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0466808 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24973E-01 rms(broyden)= 0.24969E-01
|
|
rms(prec ) = 0.30634E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5998
|
|
2.6912 1.3888 0.7193
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.17972447
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.79651873
|
|
PAW double counting = 21642.27941831 -24490.83984251
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.70297576
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82024671 eV
|
|
|
|
energy without entropy = -216.82024671 energy(sigma->0) = -216.82024671
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.2152 XC(G=0): -8.0661 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6311 2.00000
|
|
2 -21.6311 2.00000
|
|
3 -21.6311 2.00000
|
|
4 -21.6295 2.00000
|
|
5 -21.6266 2.00000
|
|
6 -21.6266 2.00000
|
|
7 -21.6266 2.00000
|
|
8 -21.6263 2.00000
|
|
9 -21.6263 2.00000
|
|
10 -21.6263 2.00000
|
|
11 -21.6263 2.00000
|
|
12 -21.6263 2.00000
|
|
13 -21.6263 2.00000
|
|
14 -21.6245 2.00000
|
|
15 -21.6245 2.00000
|
|
16 -21.6245 2.00000
|
|
17 -21.6236 2.00000
|
|
18 -21.6236 2.00000
|
|
19 -21.6236 2.00000
|
|
20 -21.6236 2.00000
|
|
21 -21.6236 2.00000
|
|
22 -21.6236 2.00000
|
|
23 -21.6235 2.00000
|
|
24 -21.6235 2.00000
|
|
25 -21.6235 2.00000
|
|
26 -21.6229 2.00000
|
|
27 -21.6229 2.00000
|
|
28 -21.6229 2.00000
|
|
29 -21.6181 2.00000
|
|
30 -21.6181 2.00000
|
|
31 -21.6181 2.00000
|
|
32 -21.6181 2.00000
|
|
33 -21.6181 2.00000
|
|
34 -21.6181 2.00000
|
|
35 -21.6175 2.00000
|
|
36 -21.6175 2.00000
|
|
37 -21.6175 2.00000
|
|
38 -21.6170 2.00000
|
|
39 -21.6170 2.00000
|
|
40 -21.6170 2.00000
|
|
41 -21.6159 2.00000
|
|
42 -21.6159 2.00000
|
|
43 -21.6159 2.00000
|
|
44 -21.6142 2.00000
|
|
45 -21.6142 2.00000
|
|
46 -21.6142 2.00000
|
|
47 -21.6142 2.00000
|
|
48 -21.6142 2.00000
|
|
49 -21.6142 2.00000
|
|
50 -21.6138 2.00000
|
|
51 -21.6138 2.00000
|
|
52 -21.6138 2.00000
|
|
53 -21.6138 2.00000
|
|
54 -21.6138 2.00000
|
|
55 -21.6138 2.00000
|
|
56 -21.6138 2.00000
|
|
57 -21.6138 2.00000
|
|
58 -21.6138 2.00000
|
|
59 -21.6125 2.00000
|
|
60 -21.6125 2.00000
|
|
61 -21.6125 2.00000
|
|
62 -21.6120 2.00000
|
|
63 -21.6120 2.00000
|
|
64 -21.6120 2.00000
|
|
65 -21.6112 2.00000
|
|
66 -21.6112 2.00000
|
|
67 -21.6112 2.00000
|
|
68 -21.6112 2.00000
|
|
69 -21.6111 2.00000
|
|
70 -21.6111 2.00000
|
|
71 -21.6111 2.00000
|
|
72 -21.6108 2.00000
|
|
73 -21.6108 2.00000
|
|
74 -21.6108 2.00000
|
|
75 -21.6105 2.00000
|
|
76 -21.6105 2.00000
|
|
77 -21.6105 2.00000
|
|
78 -21.6105 2.00000
|
|
79 -21.6105 2.00000
|
|
80 -21.6105 2.00000
|
|
81 -21.6100 2.00000
|
|
82 -21.6100 2.00000
|
|
83 -21.6100 2.00000
|
|
84 -21.6094 2.00000
|
|
85 -21.6094 2.00000
|
|
86 -21.6094 2.00000
|
|
87 -21.6090 2.00000
|
|
88 -21.6090 2.00000
|
|
89 -21.6090 2.00000
|
|
90 -21.6090 2.00000
|
|
91 -21.6090 2.00000
|
|
92 -21.6083 2.00000
|
|
93 -21.6083 2.00000
|
|
94 -21.6083 2.00000
|
|
95 -21.6076 2.00000
|
|
96 -21.6076 2.00000
|
|
97 -13.3488 2.00000
|
|
98 -13.2518 2.00000
|
|
99 -13.2518 2.00000
|
|
100 -13.2518 2.00000
|
|
101 -13.1781 2.00000
|
|
102 -13.1781 2.00000
|
|
103 -13.1781 2.00000
|
|
104 -13.1291 2.00000
|
|
105 -13.1248 2.00000
|
|
106 -13.1248 2.00000
|
|
107 -13.1248 2.00000
|
|
108 -13.0868 2.00000
|
|
109 -13.0868 2.00000
|
|
110 -13.0868 2.00000
|
|
111 -13.0868 2.00000
|
|
112 -13.0868 2.00000
|
|
113 -13.0868 2.00000
|
|
114 -13.0752 2.00000
|
|
115 -13.0752 2.00000
|
|
116 -13.0752 2.00000
|
|
117 -13.0483 2.00000
|
|
118 -13.0483 2.00000
|
|
119 -13.0483 2.00000
|
|
120 -13.0433 2.00000
|
|
121 -13.0433 2.00000
|
|
122 -13.0433 2.00000
|
|
123 -13.0323 2.00000
|
|
124 -13.0323 2.00000
|
|
125 -13.0323 2.00000
|
|
126 -13.0323 2.00000
|
|
127 -13.0323 2.00000
|
|
128 -13.0323 2.00000
|
|
129 -2.5173 2.00000
|
|
130 -2.5173 2.00000
|
|
131 -2.5173 2.00000
|
|
132 -2.4131 2.00000
|
|
133 -2.2921 2.00000
|
|
134 -2.2921 2.00000
|
|
135 -2.2921 2.00000
|
|
136 -2.2637 2.00000
|
|
137 -2.2637 2.00000
|
|
138 -2.2637 2.00000
|
|
139 -2.2547 2.00000
|
|
140 -2.2547 2.00000
|
|
141 -2.2547 2.00000
|
|
142 -2.2547 2.00000
|
|
143 -2.2547 2.00000
|
|
144 -2.2547 2.00000
|
|
145 -2.1466 2.00000
|
|
146 -2.1466 2.00000
|
|
147 -2.1466 2.00000
|
|
148 -2.1466 2.00000
|
|
149 -2.1466 2.00000
|
|
150 -2.1466 2.00000
|
|
151 -2.1113 2.00000
|
|
152 -2.1113 2.00000
|
|
153 -2.1113 2.00000
|
|
154 -2.0516 2.00000
|
|
155 -2.0516 2.00000
|
|
156 -2.0516 2.00000
|
|
157 -1.7411 2.00000
|
|
158 -1.7411 2.00000
|
|
159 -1.7411 2.00000
|
|
160 -1.7411 2.00000
|
|
161 -1.7411 2.00000
|
|
162 -1.7411 2.00000
|
|
163 -1.6859 2.00000
|
|
164 -1.6859 2.00000
|
|
165 -1.6859 2.00000
|
|
166 -1.6676 2.00000
|
|
167 -1.6676 2.00000
|
|
168 -1.6676 2.00000
|
|
169 -1.4778 2.00000
|
|
170 -1.4778 2.00000
|
|
171 -1.4778 2.00000
|
|
172 -1.4365 2.00000
|
|
173 -1.4365 2.00000
|
|
174 -1.4365 2.00000
|
|
175 -1.4365 2.00000
|
|
176 -1.4365 2.00000
|
|
177 -1.4365 2.00000
|
|
178 -1.3406 2.00000
|
|
179 -1.3406 2.00000
|
|
180 -1.3406 2.00000
|
|
181 -1.3406 2.00000
|
|
182 -1.3406 2.00000
|
|
183 -1.3406 2.00000
|
|
184 -1.3099 2.00000
|
|
185 -1.3099 2.00000
|
|
186 -1.3099 2.00000
|
|
187 -1.2530 2.00000
|
|
188 -1.2530 2.00000
|
|
189 -1.2530 2.00000
|
|
190 -1.2102 2.00000
|
|
191 -1.2102 2.00000
|
|
192 -1.2102 2.00000
|
|
193 -1.1773 2.00000
|
|
194 -1.1773 2.00000
|
|
195 -1.1773 2.00000
|
|
196 -1.1578 2.00000
|
|
197 -1.1578 2.00000
|
|
198 -1.1578 2.00000
|
|
199 -1.1432 2.00000
|
|
200 -1.1432 2.00000
|
|
201 -1.1432 2.00000
|
|
202 -1.1388 2.00000
|
|
203 -1.1248 2.00000
|
|
204 -1.1248 2.00000
|
|
205 -1.1248 2.00000
|
|
206 -1.1248 2.00000
|
|
207 -1.1248 2.00000
|
|
208 -1.1248 2.00000
|
|
209 -1.0842 2.00000
|
|
210 -1.0842 2.00000
|
|
211 -1.0842 2.00000
|
|
212 -0.9996 2.00000
|
|
213 -0.9996 2.00000
|
|
214 -0.9765 2.00000
|
|
215 -0.9765 2.00000
|
|
216 -0.9765 2.00000
|
|
217 -0.9669 2.00000
|
|
218 -0.9669 2.00000
|
|
219 -0.9669 2.00000
|
|
220 -0.9390 2.00000
|
|
221 -0.9390 2.00000
|
|
222 -0.9390 2.00000
|
|
223 -0.8234 2.00000
|
|
224 -0.8234 2.00000
|
|
225 4.6948 0.00000
|
|
226 5.6789 0.00000
|
|
227 5.6789 0.00000
|
|
228 5.6789 0.00000
|
|
229 6.3041 0.00000
|
|
230 6.3041 0.00000
|
|
231 6.3041 0.00000
|
|
232 6.3046 0.00000
|
|
233 6.8015 0.00000
|
|
234 6.8015 0.00000
|
|
235 6.8016 0.00000
|
|
236 6.8133 0.00000
|
|
237 6.8134 0.00000
|
|
238 6.8134 0.00000
|
|
239 6.9598 0.00000
|
|
240 6.9599 0.00000
|
|
241 6.9602 0.00000
|
|
242 7.2659 0.00000
|
|
243 7.2659 0.00000
|
|
244 7.2660 0.00000
|
|
245 7.2660 0.00000
|
|
246 7.2661 0.00000
|
|
247 7.2662 0.00000
|
|
248 7.6146 0.00000
|
|
249 7.6146 0.00000
|
|
250 7.6147 0.00000
|
|
251 7.6153 0.00000
|
|
252 7.6154 0.00000
|
|
253 7.6155 0.00000
|
|
254 7.7144 0.00000
|
|
255 7.7146 0.00000
|
|
256 7.7146 0.00000
|
|
257 7.7148 0.00000
|
|
258 7.7149 0.00000
|
|
259 7.7152 0.00000
|
|
260 8.0847 0.00000
|
|
261 8.0851 0.00000
|
|
262 8.0855 0.00000
|
|
263 8.3026 0.00000
|
|
264 8.3035 0.00000
|
|
265 8.3050 0.00000
|
|
266 8.3064 0.00000
|
|
267 8.3110 0.00000
|
|
268 8.3325 0.00000
|
|
269 8.6363 0.00000
|
|
270 8.6577 0.00000
|
|
271 8.6844 0.00000
|
|
272 8.7613 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.72: real time 0.72
|
|
SETDIJ: cpu time 0.47: real time 0.48
|
|
EDDAV: cpu time 9.03: real time 9.07
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.07: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 11.30: real time 11.36
|
|
|
|
eigenvalue-minimisations : 768
|
|
total energy-change (2. order) :-0.3856762E-02 (-0.1318245E-02)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0551671 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17176E-01 rms(broyden)= 0.17174E-01
|
|
rms(prec ) = 0.20112E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8908
|
|
1.1443 1.3338 2.8175 2.2678
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.68744335
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.87602787
|
|
PAW double counting = 21640.84812625 -24489.21857815
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.46859508
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82410347 eV
|
|
|
|
energy without entropy = -216.82410347 energy(sigma->0) = -216.82410347
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.1796 XC(G=0): -8.0627 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6393 2.00000
|
|
2 -21.6393 2.00000
|
|
3 -21.6393 2.00000
|
|
4 -21.6377 2.00000
|
|
5 -21.6348 2.00000
|
|
6 -21.6348 2.00000
|
|
7 -21.6348 2.00000
|
|
8 -21.6345 2.00000
|
|
9 -21.6345 2.00000
|
|
10 -21.6345 2.00000
|
|
11 -21.6345 2.00000
|
|
12 -21.6345 2.00000
|
|
13 -21.6345 2.00000
|
|
14 -21.6328 2.00000
|
|
15 -21.6328 2.00000
|
|
16 -21.6328 2.00000
|
|
17 -21.6319 2.00000
|
|
18 -21.6319 2.00000
|
|
19 -21.6319 2.00000
|
|
20 -21.6319 2.00000
|
|
21 -21.6319 2.00000
|
|
22 -21.6319 2.00000
|
|
23 -21.6317 2.00000
|
|
24 -21.6317 2.00000
|
|
25 -21.6317 2.00000
|
|
26 -21.6311 2.00000
|
|
27 -21.6311 2.00000
|
|
28 -21.6311 2.00000
|
|
29 -21.6264 2.00000
|
|
30 -21.6264 2.00000
|
|
31 -21.6264 2.00000
|
|
32 -21.6264 2.00000
|
|
33 -21.6264 2.00000
|
|
34 -21.6264 2.00000
|
|
35 -21.6257 2.00000
|
|
36 -21.6257 2.00000
|
|
37 -21.6257 2.00000
|
|
38 -21.6252 2.00000
|
|
39 -21.6252 2.00000
|
|
40 -21.6252 2.00000
|
|
41 -21.6241 2.00000
|
|
42 -21.6241 2.00000
|
|
43 -21.6241 2.00000
|
|
44 -21.6225 2.00000
|
|
45 -21.6225 2.00000
|
|
46 -21.6225 2.00000
|
|
47 -21.6225 2.00000
|
|
48 -21.6225 2.00000
|
|
49 -21.6225 2.00000
|
|
50 -21.6221 2.00000
|
|
51 -21.6221 2.00000
|
|
52 -21.6221 2.00000
|
|
53 -21.6220 2.00000
|
|
54 -21.6220 2.00000
|
|
55 -21.6220 2.00000
|
|
56 -21.6220 2.00000
|
|
57 -21.6220 2.00000
|
|
58 -21.6220 2.00000
|
|
59 -21.6208 2.00000
|
|
60 -21.6208 2.00000
|
|
61 -21.6208 2.00000
|
|
62 -21.6203 2.00000
|
|
63 -21.6203 2.00000
|
|
64 -21.6203 2.00000
|
|
65 -21.6195 2.00000
|
|
66 -21.6195 2.00000
|
|
67 -21.6195 2.00000
|
|
68 -21.6194 2.00000
|
|
69 -21.6194 2.00000
|
|
70 -21.6194 2.00000
|
|
71 -21.6194 2.00000
|
|
72 -21.6191 2.00000
|
|
73 -21.6191 2.00000
|
|
74 -21.6191 2.00000
|
|
75 -21.6188 2.00000
|
|
76 -21.6188 2.00000
|
|
77 -21.6188 2.00000
|
|
78 -21.6188 2.00000
|
|
79 -21.6188 2.00000
|
|
80 -21.6188 2.00000
|
|
81 -21.6183 2.00000
|
|
82 -21.6183 2.00000
|
|
83 -21.6183 2.00000
|
|
84 -21.6177 2.00000
|
|
85 -21.6177 2.00000
|
|
86 -21.6177 2.00000
|
|
87 -21.6173 2.00000
|
|
88 -21.6173 2.00000
|
|
89 -21.6172 2.00000
|
|
90 -21.6172 2.00000
|
|
91 -21.6172 2.00000
|
|
92 -21.6165 2.00000
|
|
93 -21.6165 2.00000
|
|
94 -21.6165 2.00000
|
|
95 -21.6159 2.00000
|
|
96 -21.6159 2.00000
|
|
97 -13.3404 2.00000
|
|
98 -13.2434 2.00000
|
|
99 -13.2434 2.00000
|
|
100 -13.2434 2.00000
|
|
101 -13.1696 2.00000
|
|
102 -13.1696 2.00000
|
|
103 -13.1696 2.00000
|
|
104 -13.1206 2.00000
|
|
105 -13.1163 2.00000
|
|
106 -13.1163 2.00000
|
|
107 -13.1163 2.00000
|
|
108 -13.0783 2.00000
|
|
109 -13.0783 2.00000
|
|
110 -13.0783 2.00000
|
|
111 -13.0783 2.00000
|
|
112 -13.0783 2.00000
|
|
113 -13.0783 2.00000
|
|
114 -13.0666 2.00000
|
|
115 -13.0666 2.00000
|
|
116 -13.0666 2.00000
|
|
117 -13.0397 2.00000
|
|
118 -13.0397 2.00000
|
|
119 -13.0397 2.00000
|
|
120 -13.0346 2.00000
|
|
121 -13.0346 2.00000
|
|
122 -13.0346 2.00000
|
|
123 -13.0237 2.00000
|
|
124 -13.0237 2.00000
|
|
125 -13.0237 2.00000
|
|
126 -13.0237 2.00000
|
|
127 -13.0237 2.00000
|
|
128 -13.0237 2.00000
|
|
129 -2.5114 2.00000
|
|
130 -2.5114 2.00000
|
|
131 -2.5114 2.00000
|
|
132 -2.4071 2.00000
|
|
133 -2.2859 2.00000
|
|
134 -2.2859 2.00000
|
|
135 -2.2859 2.00000
|
|
136 -2.2576 2.00000
|
|
137 -2.2576 2.00000
|
|
138 -2.2576 2.00000
|
|
139 -2.2486 2.00000
|
|
140 -2.2486 2.00000
|
|
141 -2.2486 2.00000
|
|
142 -2.2486 2.00000
|
|
143 -2.2486 2.00000
|
|
144 -2.2486 2.00000
|
|
145 -2.1404 2.00000
|
|
146 -2.1404 2.00000
|
|
147 -2.1404 2.00000
|
|
148 -2.1404 2.00000
|
|
149 -2.1404 2.00000
|
|
150 -2.1404 2.00000
|
|
151 -2.1050 2.00000
|
|
152 -2.1050 2.00000
|
|
153 -2.1050 2.00000
|
|
154 -2.0453 2.00000
|
|
155 -2.0453 2.00000
|
|
156 -2.0453 2.00000
|
|
157 -1.7347 2.00000
|
|
158 -1.7347 2.00000
|
|
159 -1.7347 2.00000
|
|
160 -1.7347 2.00000
|
|
161 -1.7347 2.00000
|
|
162 -1.7347 2.00000
|
|
163 -1.6794 2.00000
|
|
164 -1.6794 2.00000
|
|
165 -1.6794 2.00000
|
|
166 -1.6611 2.00000
|
|
167 -1.6611 2.00000
|
|
168 -1.6611 2.00000
|
|
169 -1.4712 2.00000
|
|
170 -1.4712 2.00000
|
|
171 -1.4712 2.00000
|
|
172 -1.4298 2.00000
|
|
173 -1.4298 2.00000
|
|
174 -1.4298 2.00000
|
|
175 -1.4298 2.00000
|
|
176 -1.4298 2.00000
|
|
177 -1.4298 2.00000
|
|
178 -1.3339 2.00000
|
|
179 -1.3339 2.00000
|
|
180 -1.3339 2.00000
|
|
181 -1.3339 2.00000
|
|
182 -1.3339 2.00000
|
|
183 -1.3339 2.00000
|
|
184 -1.3032 2.00000
|
|
185 -1.3032 2.00000
|
|
186 -1.3032 2.00000
|
|
187 -1.2462 2.00000
|
|
188 -1.2462 2.00000
|
|
189 -1.2462 2.00000
|
|
190 -1.2033 2.00000
|
|
191 -1.2033 2.00000
|
|
192 -1.2033 2.00000
|
|
193 -1.1704 2.00000
|
|
194 -1.1704 2.00000
|
|
195 -1.1704 2.00000
|
|
196 -1.1509 2.00000
|
|
197 -1.1509 2.00000
|
|
198 -1.1509 2.00000
|
|
199 -1.1363 2.00000
|
|
200 -1.1363 2.00000
|
|
201 -1.1363 2.00000
|
|
202 -1.1318 2.00000
|
|
203 -1.1179 2.00000
|
|
204 -1.1179 2.00000
|
|
205 -1.1179 2.00000
|
|
206 -1.1179 2.00000
|
|
207 -1.1179 2.00000
|
|
208 -1.1179 2.00000
|
|
209 -1.0772 2.00000
|
|
210 -1.0772 2.00000
|
|
211 -1.0772 2.00000
|
|
212 -0.9926 2.00000
|
|
213 -0.9926 2.00000
|
|
214 -0.9694 2.00000
|
|
215 -0.9694 2.00000
|
|
216 -0.9694 2.00000
|
|
217 -0.9598 2.00000
|
|
218 -0.9598 2.00000
|
|
219 -0.9598 2.00000
|
|
220 -0.9319 2.00000
|
|
221 -0.9319 2.00000
|
|
222 -0.9319 2.00000
|
|
223 -0.8161 2.00000
|
|
224 -0.8161 2.00000
|
|
225 4.7004 0.00000
|
|
226 5.6847 0.00000
|
|
227 5.6847 0.00000
|
|
228 5.6847 0.00000
|
|
229 6.3099 0.00000
|
|
230 6.3099 0.00000
|
|
231 6.3099 0.00000
|
|
232 6.3102 0.00000
|
|
233 6.8073 0.00000
|
|
234 6.8073 0.00000
|
|
235 6.8073 0.00000
|
|
236 6.8178 0.00000
|
|
237 6.8178 0.00000
|
|
238 6.8178 0.00000
|
|
239 6.9614 0.00000
|
|
240 6.9614 0.00000
|
|
241 6.9615 0.00000
|
|
242 7.2713 0.00000
|
|
243 7.2713 0.00000
|
|
244 7.2713 0.00000
|
|
245 7.2713 0.00000
|
|
246 7.2713 0.00000
|
|
247 7.2714 0.00000
|
|
248 7.6204 0.00000
|
|
249 7.6204 0.00000
|
|
250 7.6205 0.00000
|
|
251 7.6209 0.00000
|
|
252 7.6209 0.00000
|
|
253 7.6210 0.00000
|
|
254 7.7161 0.00000
|
|
255 7.7162 0.00000
|
|
256 7.7163 0.00000
|
|
257 7.7164 0.00000
|
|
258 7.7165 0.00000
|
|
259 7.7167 0.00000
|
|
260 8.0903 0.00000
|
|
261 8.0904 0.00000
|
|
262 8.0905 0.00000
|
|
263 8.3051 0.00000
|
|
264 8.3065 0.00000
|
|
265 8.3077 0.00000
|
|
266 8.3080 0.00000
|
|
267 8.3104 0.00000
|
|
268 8.3209 0.00000
|
|
269 8.6124 0.00000
|
|
270 8.6246 0.00000
|
|
271 8.6655 0.00000
|
|
272 8.7136 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.70: real time 0.72
|
|
SETDIJ: cpu time 0.48: real time 0.48
|
|
EDDAV: cpu time 7.73: real time 7.75
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.07: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.00: real time 10.05
|
|
|
|
eigenvalue-minimisations : 624
|
|
total energy-change (2. order) :-0.4080947E-02 (-0.6721526E-03)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0690780 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38122E-02 rms(broyden)= 0.38088E-02
|
|
rms(prec ) = 0.47603E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7761
|
|
2.9946 2.5387 1.2754 1.1454 0.9262
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.51218142
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.89325613
|
|
PAW double counting = 21629.96698023 -24478.32762899
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.67496935
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82818442 eV
|
|
|
|
energy without entropy = -216.82818442 energy(sigma->0) = -216.82818442
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.1611 XC(G=0): -8.0566 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6498 2.00000
|
|
2 -21.6498 2.00000
|
|
3 -21.6498 2.00000
|
|
4 -21.6482 2.00000
|
|
5 -21.6453 2.00000
|
|
6 -21.6453 2.00000
|
|
7 -21.6453 2.00000
|
|
8 -21.6450 2.00000
|
|
9 -21.6450 2.00000
|
|
10 -21.6450 2.00000
|
|
11 -21.6450 2.00000
|
|
12 -21.6450 2.00000
|
|
13 -21.6450 2.00000
|
|
14 -21.6433 2.00000
|
|
15 -21.6433 2.00000
|
|
16 -21.6433 2.00000
|
|
17 -21.6424 2.00000
|
|
18 -21.6424 2.00000
|
|
19 -21.6424 2.00000
|
|
20 -21.6424 2.00000
|
|
21 -21.6424 2.00000
|
|
22 -21.6424 2.00000
|
|
23 -21.6422 2.00000
|
|
24 -21.6422 2.00000
|
|
25 -21.6422 2.00000
|
|
26 -21.6416 2.00000
|
|
27 -21.6416 2.00000
|
|
28 -21.6416 2.00000
|
|
29 -21.6369 2.00000
|
|
30 -21.6369 2.00000
|
|
31 -21.6369 2.00000
|
|
32 -21.6369 2.00000
|
|
33 -21.6369 2.00000
|
|
34 -21.6369 2.00000
|
|
35 -21.6362 2.00000
|
|
36 -21.6362 2.00000
|
|
37 -21.6362 2.00000
|
|
38 -21.6357 2.00000
|
|
39 -21.6357 2.00000
|
|
40 -21.6357 2.00000
|
|
41 -21.6346 2.00000
|
|
42 -21.6346 2.00000
|
|
43 -21.6346 2.00000
|
|
44 -21.6330 2.00000
|
|
45 -21.6330 2.00000
|
|
46 -21.6330 2.00000
|
|
47 -21.6330 2.00000
|
|
48 -21.6330 2.00000
|
|
49 -21.6330 2.00000
|
|
50 -21.6326 2.00000
|
|
51 -21.6326 2.00000
|
|
52 -21.6326 2.00000
|
|
53 -21.6325 2.00000
|
|
54 -21.6325 2.00000
|
|
55 -21.6325 2.00000
|
|
56 -21.6325 2.00000
|
|
57 -21.6325 2.00000
|
|
58 -21.6325 2.00000
|
|
59 -21.6313 2.00000
|
|
60 -21.6313 2.00000
|
|
61 -21.6313 2.00000
|
|
62 -21.6308 2.00000
|
|
63 -21.6308 2.00000
|
|
64 -21.6308 2.00000
|
|
65 -21.6300 2.00000
|
|
66 -21.6300 2.00000
|
|
67 -21.6300 2.00000
|
|
68 -21.6300 2.00000
|
|
69 -21.6299 2.00000
|
|
70 -21.6299 2.00000
|
|
71 -21.6299 2.00000
|
|
72 -21.6296 2.00000
|
|
73 -21.6296 2.00000
|
|
74 -21.6296 2.00000
|
|
75 -21.6293 2.00000
|
|
76 -21.6293 2.00000
|
|
77 -21.6293 2.00000
|
|
78 -21.6293 2.00000
|
|
79 -21.6293 2.00000
|
|
80 -21.6293 2.00000
|
|
81 -21.6288 2.00000
|
|
82 -21.6288 2.00000
|
|
83 -21.6288 2.00000
|
|
84 -21.6282 2.00000
|
|
85 -21.6282 2.00000
|
|
86 -21.6282 2.00000
|
|
87 -21.6278 2.00000
|
|
88 -21.6278 2.00000
|
|
89 -21.6278 2.00000
|
|
90 -21.6278 2.00000
|
|
91 -21.6278 2.00000
|
|
92 -21.6271 2.00000
|
|
93 -21.6271 2.00000
|
|
94 -21.6271 2.00000
|
|
95 -21.6264 2.00000
|
|
96 -21.6264 2.00000
|
|
97 -13.3321 2.00000
|
|
98 -13.2350 2.00000
|
|
99 -13.2350 2.00000
|
|
100 -13.2350 2.00000
|
|
101 -13.1612 2.00000
|
|
102 -13.1612 2.00000
|
|
103 -13.1612 2.00000
|
|
104 -13.1122 2.00000
|
|
105 -13.1079 2.00000
|
|
106 -13.1079 2.00000
|
|
107 -13.1079 2.00000
|
|
108 -13.0698 2.00000
|
|
109 -13.0698 2.00000
|
|
110 -13.0698 2.00000
|
|
111 -13.0698 2.00000
|
|
112 -13.0698 2.00000
|
|
113 -13.0698 2.00000
|
|
114 -13.0582 2.00000
|
|
115 -13.0582 2.00000
|
|
116 -13.0582 2.00000
|
|
117 -13.0313 2.00000
|
|
118 -13.0313 2.00000
|
|
119 -13.0313 2.00000
|
|
120 -13.0261 2.00000
|
|
121 -13.0261 2.00000
|
|
122 -13.0261 2.00000
|
|
123 -13.0152 2.00000
|
|
124 -13.0152 2.00000
|
|
125 -13.0152 2.00000
|
|
126 -13.0152 2.00000
|
|
127 -13.0152 2.00000
|
|
128 -13.0152 2.00000
|
|
129 -2.5050 2.00000
|
|
130 -2.5050 2.00000
|
|
131 -2.5050 2.00000
|
|
132 -2.4007 2.00000
|
|
133 -2.2793 2.00000
|
|
134 -2.2793 2.00000
|
|
135 -2.2793 2.00000
|
|
136 -2.2513 2.00000
|
|
137 -2.2513 2.00000
|
|
138 -2.2513 2.00000
|
|
139 -2.2421 2.00000
|
|
140 -2.2421 2.00000
|
|
141 -2.2421 2.00000
|
|
142 -2.2421 2.00000
|
|
143 -2.2421 2.00000
|
|
144 -2.2421 2.00000
|
|
145 -2.1338 2.00000
|
|
146 -2.1338 2.00000
|
|
147 -2.1338 2.00000
|
|
148 -2.1338 2.00000
|
|
149 -2.1338 2.00000
|
|
150 -2.1338 2.00000
|
|
151 -2.0983 2.00000
|
|
152 -2.0983 2.00000
|
|
153 -2.0983 2.00000
|
|
154 -2.0388 2.00000
|
|
155 -2.0388 2.00000
|
|
156 -2.0388 2.00000
|
|
157 -1.7281 2.00000
|
|
158 -1.7281 2.00000
|
|
159 -1.7281 2.00000
|
|
160 -1.7281 2.00000
|
|
161 -1.7281 2.00000
|
|
162 -1.7281 2.00000
|
|
163 -1.6727 2.00000
|
|
164 -1.6727 2.00000
|
|
165 -1.6727 2.00000
|
|
166 -1.6543 2.00000
|
|
167 -1.6543 2.00000
|
|
168 -1.6543 2.00000
|
|
169 -1.4647 2.00000
|
|
170 -1.4647 2.00000
|
|
171 -1.4647 2.00000
|
|
172 -1.4231 2.00000
|
|
173 -1.4231 2.00000
|
|
174 -1.4231 2.00000
|
|
175 -1.4231 2.00000
|
|
176 -1.4231 2.00000
|
|
177 -1.4231 2.00000
|
|
178 -1.3274 2.00000
|
|
179 -1.3274 2.00000
|
|
180 -1.3274 2.00000
|
|
181 -1.3274 2.00000
|
|
182 -1.3274 2.00000
|
|
183 -1.3274 2.00000
|
|
184 -1.2967 2.00000
|
|
185 -1.2967 2.00000
|
|
186 -1.2967 2.00000
|
|
187 -1.2396 2.00000
|
|
188 -1.2396 2.00000
|
|
189 -1.2396 2.00000
|
|
190 -1.1966 2.00000
|
|
191 -1.1966 2.00000
|
|
192 -1.1966 2.00000
|
|
193 -1.1638 2.00000
|
|
194 -1.1638 2.00000
|
|
195 -1.1638 2.00000
|
|
196 -1.1442 2.00000
|
|
197 -1.1442 2.00000
|
|
198 -1.1442 2.00000
|
|
199 -1.1296 2.00000
|
|
200 -1.1296 2.00000
|
|
201 -1.1296 2.00000
|
|
202 -1.1250 2.00000
|
|
203 -1.1112 2.00000
|
|
204 -1.1112 2.00000
|
|
205 -1.1112 2.00000
|
|
206 -1.1112 2.00000
|
|
207 -1.1112 2.00000
|
|
208 -1.1112 2.00000
|
|
209 -1.0705 2.00000
|
|
210 -1.0705 2.00000
|
|
211 -1.0705 2.00000
|
|
212 -0.9858 2.00000
|
|
213 -0.9858 2.00000
|
|
214 -0.9626 2.00000
|
|
215 -0.9626 2.00000
|
|
216 -0.9626 2.00000
|
|
217 -0.9530 2.00000
|
|
218 -0.9530 2.00000
|
|
219 -0.9530 2.00000
|
|
220 -0.9250 2.00000
|
|
221 -0.9250 2.00000
|
|
222 -0.9250 2.00000
|
|
223 -0.8092 2.00000
|
|
224 -0.8092 2.00000
|
|
225 4.7107 0.00000
|
|
226 5.6949 0.00000
|
|
227 5.6949 0.00000
|
|
228 5.6949 0.00000
|
|
229 6.3205 0.00000
|
|
230 6.3205 0.00000
|
|
231 6.3205 0.00000
|
|
232 6.3210 0.00000
|
|
233 6.8184 0.00000
|
|
234 6.8184 0.00000
|
|
235 6.8184 0.00000
|
|
236 6.8257 0.00000
|
|
237 6.8257 0.00000
|
|
238 6.8257 0.00000
|
|
239 6.9650 0.00000
|
|
240 6.9650 0.00000
|
|
241 6.9650 0.00000
|
|
242 7.2815 0.00000
|
|
243 7.2815 0.00000
|
|
244 7.2815 0.00000
|
|
245 7.2815 0.00000
|
|
246 7.2815 0.00000
|
|
247 7.2815 0.00000
|
|
248 7.6317 0.00000
|
|
249 7.6317 0.00000
|
|
250 7.6317 0.00000
|
|
251 7.6320 0.00000
|
|
252 7.6320 0.00000
|
|
253 7.6320 0.00000
|
|
254 7.7205 0.00000
|
|
255 7.7206 0.00000
|
|
256 7.7207 0.00000
|
|
257 7.7208 0.00000
|
|
258 7.7209 0.00000
|
|
259 7.7210 0.00000
|
|
260 8.1015 0.00000
|
|
261 8.1016 0.00000
|
|
262 8.1016 0.00000
|
|
263 8.3132 0.00000
|
|
264 8.3150 0.00000
|
|
265 8.3161 0.00000
|
|
266 8.3163 0.00000
|
|
267 8.3176 0.00000
|
|
268 8.3231 0.00000
|
|
269 8.5860 0.00000
|
|
270 8.6019 0.00000
|
|
271 8.6527 0.00000
|
|
272 8.6903 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.71: real time 0.72
|
|
SETDIJ: cpu time 0.47: real time 0.47
|
|
EDDAV: cpu time 8.61: real time 8.64
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.07: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.87: real time 10.92
|
|
|
|
eigenvalue-minimisations : 712
|
|
total energy-change (2. order) :-0.1043778E-03 (-0.2840770E-04)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0665644 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65532E-03 rms(broyden)= 0.65528E-03
|
|
rms(prec ) = 0.81273E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8328
|
|
3.0874 2.5131 1.9597 1.2495 1.2495 0.9373
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.10291405
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.86423594
|
|
PAW double counting = 21627.36571144 -24475.80992683
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.97175429
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82828880 eV
|
|
|
|
energy without entropy = -216.82828880 energy(sigma->0) = -216.82828880
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.1458 XC(G=0): -8.0558 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6493 2.00000
|
|
2 -21.6493 2.00000
|
|
3 -21.6493 2.00000
|
|
4 -21.6477 2.00000
|
|
5 -21.6449 2.00000
|
|
6 -21.6449 2.00000
|
|
7 -21.6449 2.00000
|
|
8 -21.6446 2.00000
|
|
9 -21.6446 2.00000
|
|
10 -21.6446 2.00000
|
|
11 -21.6446 2.00000
|
|
12 -21.6446 2.00000
|
|
13 -21.6446 2.00000
|
|
14 -21.6428 2.00000
|
|
15 -21.6428 2.00000
|
|
16 -21.6428 2.00000
|
|
17 -21.6419 2.00000
|
|
18 -21.6419 2.00000
|
|
19 -21.6419 2.00000
|
|
20 -21.6419 2.00000
|
|
21 -21.6419 2.00000
|
|
22 -21.6419 2.00000
|
|
23 -21.6417 2.00000
|
|
24 -21.6417 2.00000
|
|
25 -21.6417 2.00000
|
|
26 -21.6412 2.00000
|
|
27 -21.6412 2.00000
|
|
28 -21.6412 2.00000
|
|
29 -21.6364 2.00000
|
|
30 -21.6364 2.00000
|
|
31 -21.6364 2.00000
|
|
32 -21.6364 2.00000
|
|
33 -21.6364 2.00000
|
|
34 -21.6364 2.00000
|
|
35 -21.6358 2.00000
|
|
36 -21.6358 2.00000
|
|
37 -21.6358 2.00000
|
|
38 -21.6353 2.00000
|
|
39 -21.6353 2.00000
|
|
40 -21.6353 2.00000
|
|
41 -21.6342 2.00000
|
|
42 -21.6342 2.00000
|
|
43 -21.6342 2.00000
|
|
44 -21.6326 2.00000
|
|
45 -21.6326 2.00000
|
|
46 -21.6326 2.00000
|
|
47 -21.6326 2.00000
|
|
48 -21.6325 2.00000
|
|
49 -21.6325 2.00000
|
|
50 -21.6322 2.00000
|
|
51 -21.6322 2.00000
|
|
52 -21.6322 2.00000
|
|
53 -21.6321 2.00000
|
|
54 -21.6321 2.00000
|
|
55 -21.6321 2.00000
|
|
56 -21.6321 2.00000
|
|
57 -21.6321 2.00000
|
|
58 -21.6321 2.00000
|
|
59 -21.6308 2.00000
|
|
60 -21.6308 2.00000
|
|
61 -21.6308 2.00000
|
|
62 -21.6303 2.00000
|
|
63 -21.6303 2.00000
|
|
64 -21.6303 2.00000
|
|
65 -21.6295 2.00000
|
|
66 -21.6295 2.00000
|
|
67 -21.6295 2.00000
|
|
68 -21.6295 2.00000
|
|
69 -21.6294 2.00000
|
|
70 -21.6294 2.00000
|
|
71 -21.6294 2.00000
|
|
72 -21.6292 2.00000
|
|
73 -21.6292 2.00000
|
|
74 -21.6292 2.00000
|
|
75 -21.6289 2.00000
|
|
76 -21.6289 2.00000
|
|
77 -21.6289 2.00000
|
|
78 -21.6289 2.00000
|
|
79 -21.6289 2.00000
|
|
80 -21.6289 2.00000
|
|
81 -21.6284 2.00000
|
|
82 -21.6284 2.00000
|
|
83 -21.6284 2.00000
|
|
84 -21.6278 2.00000
|
|
85 -21.6278 2.00000
|
|
86 -21.6278 2.00000
|
|
87 -21.6273 2.00000
|
|
88 -21.6273 2.00000
|
|
89 -21.6273 2.00000
|
|
90 -21.6273 2.00000
|
|
91 -21.6273 2.00000
|
|
92 -21.6266 2.00000
|
|
93 -21.6266 2.00000
|
|
94 -21.6266 2.00000
|
|
95 -21.6260 2.00000
|
|
96 -21.6260 2.00000
|
|
97 -13.3339 2.00000
|
|
98 -13.2368 2.00000
|
|
99 -13.2368 2.00000
|
|
100 -13.2368 2.00000
|
|
101 -13.1631 2.00000
|
|
102 -13.1631 2.00000
|
|
103 -13.1631 2.00000
|
|
104 -13.1141 2.00000
|
|
105 -13.1098 2.00000
|
|
106 -13.1098 2.00000
|
|
107 -13.1098 2.00000
|
|
108 -13.0717 2.00000
|
|
109 -13.0717 2.00000
|
|
110 -13.0717 2.00000
|
|
111 -13.0717 2.00000
|
|
112 -13.0717 2.00000
|
|
113 -13.0717 2.00000
|
|
114 -13.0601 2.00000
|
|
115 -13.0601 2.00000
|
|
116 -13.0601 2.00000
|
|
117 -13.0332 2.00000
|
|
118 -13.0332 2.00000
|
|
119 -13.0332 2.00000
|
|
120 -13.0280 2.00000
|
|
121 -13.0280 2.00000
|
|
122 -13.0280 2.00000
|
|
123 -13.0171 2.00000
|
|
124 -13.0171 2.00000
|
|
125 -13.0171 2.00000
|
|
126 -13.0171 2.00000
|
|
127 -13.0171 2.00000
|
|
128 -13.0171 2.00000
|
|
129 -2.5060 2.00000
|
|
130 -2.5060 2.00000
|
|
131 -2.5060 2.00000
|
|
132 -2.4017 2.00000
|
|
133 -2.2803 2.00000
|
|
134 -2.2803 2.00000
|
|
135 -2.2803 2.00000
|
|
136 -2.2523 2.00000
|
|
137 -2.2523 2.00000
|
|
138 -2.2523 2.00000
|
|
139 -2.2432 2.00000
|
|
140 -2.2432 2.00000
|
|
141 -2.2432 2.00000
|
|
142 -2.2432 2.00000
|
|
143 -2.2432 2.00000
|
|
144 -2.2432 2.00000
|
|
145 -2.1349 2.00000
|
|
146 -2.1349 2.00000
|
|
147 -2.1349 2.00000
|
|
148 -2.1349 2.00000
|
|
149 -2.1349 2.00000
|
|
150 -2.1349 2.00000
|
|
151 -2.0994 2.00000
|
|
152 -2.0994 2.00000
|
|
153 -2.0994 2.00000
|
|
154 -2.0399 2.00000
|
|
155 -2.0399 2.00000
|
|
156 -2.0399 2.00000
|
|
157 -1.7294 2.00000
|
|
158 -1.7294 2.00000
|
|
159 -1.7294 2.00000
|
|
160 -1.7294 2.00000
|
|
161 -1.7294 2.00000
|
|
162 -1.7294 2.00000
|
|
163 -1.6740 2.00000
|
|
164 -1.6740 2.00000
|
|
165 -1.6740 2.00000
|
|
166 -1.6556 2.00000
|
|
167 -1.6556 2.00000
|
|
168 -1.6556 2.00000
|
|
169 -1.4661 2.00000
|
|
170 -1.4661 2.00000
|
|
171 -1.4661 2.00000
|
|
172 -1.4245 2.00000
|
|
173 -1.4245 2.00000
|
|
174 -1.4245 2.00000
|
|
175 -1.4245 2.00000
|
|
176 -1.4245 2.00000
|
|
177 -1.4245 2.00000
|
|
178 -1.3289 2.00000
|
|
179 -1.3289 2.00000
|
|
180 -1.3289 2.00000
|
|
181 -1.3289 2.00000
|
|
182 -1.3289 2.00000
|
|
183 -1.3289 2.00000
|
|
184 -1.2982 2.00000
|
|
185 -1.2982 2.00000
|
|
186 -1.2982 2.00000
|
|
187 -1.2411 2.00000
|
|
188 -1.2411 2.00000
|
|
189 -1.2411 2.00000
|
|
190 -1.1981 2.00000
|
|
191 -1.1981 2.00000
|
|
192 -1.1981 2.00000
|
|
193 -1.1653 2.00000
|
|
194 -1.1653 2.00000
|
|
195 -1.1653 2.00000
|
|
196 -1.1457 2.00000
|
|
197 -1.1457 2.00000
|
|
198 -1.1457 2.00000
|
|
199 -1.1312 2.00000
|
|
200 -1.1312 2.00000
|
|
201 -1.1312 2.00000
|
|
202 -1.1264 2.00000
|
|
203 -1.1128 2.00000
|
|
204 -1.1128 2.00000
|
|
205 -1.1128 2.00000
|
|
206 -1.1128 2.00000
|
|
207 -1.1128 2.00000
|
|
208 -1.1128 2.00000
|
|
209 -1.0721 2.00000
|
|
210 -1.0721 2.00000
|
|
211 -1.0721 2.00000
|
|
212 -0.9874 2.00000
|
|
213 -0.9874 2.00000
|
|
214 -0.9642 2.00000
|
|
215 -0.9642 2.00000
|
|
216 -0.9642 2.00000
|
|
217 -0.9546 2.00000
|
|
218 -0.9546 2.00000
|
|
219 -0.9546 2.00000
|
|
220 -0.9267 2.00000
|
|
221 -0.9267 2.00000
|
|
222 -0.9267 2.00000
|
|
223 -0.8109 2.00000
|
|
224 -0.8109 2.00000
|
|
225 4.7119 0.00000
|
|
226 5.6960 0.00000
|
|
227 5.6960 0.00000
|
|
228 5.6960 0.00000
|
|
229 6.3216 0.00000
|
|
230 6.3216 0.00000
|
|
231 6.3216 0.00000
|
|
232 6.3224 0.00000
|
|
233 6.8199 0.00000
|
|
234 6.8199 0.00000
|
|
235 6.8199 0.00000
|
|
236 6.8264 0.00000
|
|
237 6.8264 0.00000
|
|
238 6.8264 0.00000
|
|
239 6.9654 0.00000
|
|
240 6.9654 0.00000
|
|
241 6.9654 0.00000
|
|
242 7.2826 0.00000
|
|
243 7.2826 0.00000
|
|
244 7.2826 0.00000
|
|
245 7.2826 0.00000
|
|
246 7.2826 0.00000
|
|
247 7.2826 0.00000
|
|
248 7.6331 0.00000
|
|
249 7.6331 0.00000
|
|
250 7.6331 0.00000
|
|
251 7.6336 0.00000
|
|
252 7.6336 0.00000
|
|
253 7.6336 0.00000
|
|
254 7.7208 0.00000
|
|
255 7.7209 0.00000
|
|
256 7.7209 0.00000
|
|
257 7.7210 0.00000
|
|
258 7.7210 0.00000
|
|
259 7.7211 0.00000
|
|
260 8.1029 0.00000
|
|
261 8.1030 0.00000
|
|
262 8.1030 0.00000
|
|
263 8.3126 0.00000
|
|
264 8.3144 0.00000
|
|
265 8.3153 0.00000
|
|
266 8.3156 0.00000
|
|
267 8.3165 0.00000
|
|
268 8.3196 0.00000
|
|
269 8.5575 0.00000
|
|
270 8.5754 0.00000
|
|
271 8.6297 0.00000
|
|
272 8.6680 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.71: real time 0.72
|
|
SETDIJ: cpu time 0.48: real time 0.47
|
|
EDDAV: cpu time 8.60: real time 8.64
|
|
DOS: cpu time 0.01: real time 0.00
|
|
CHARGE: cpu time 1.05: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.86: real time 10.93
|
|
|
|
eigenvalue-minimisations : 712
|
|
total energy-change (2. order) :-0.6714312E-05 (-0.2507136E-05)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0653980 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.23822E-03 rms(broyden)= 0.23806E-03
|
|
rms(prec ) = 0.29226E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9290
|
|
3.2638 2.9671 2.1984 1.6382 1.3249 0.9591 1.1518
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.18938453
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.87060336
|
|
PAW double counting = 21627.91979199 -24476.39300190
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.86266342
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82829551 eV
|
|
|
|
energy without entropy = -216.82829551 energy(sigma->0) = -216.82829551
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.1317 XC(G=0): -8.0555 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6486 2.00000
|
|
2 -21.6486 2.00000
|
|
3 -21.6486 2.00000
|
|
4 -21.6470 2.00000
|
|
5 -21.6441 2.00000
|
|
6 -21.6441 2.00000
|
|
7 -21.6441 2.00000
|
|
8 -21.6438 2.00000
|
|
9 -21.6438 2.00000
|
|
10 -21.6438 2.00000
|
|
11 -21.6438 2.00000
|
|
12 -21.6438 2.00000
|
|
13 -21.6438 2.00000
|
|
14 -21.6421 2.00000
|
|
15 -21.6421 2.00000
|
|
16 -21.6421 2.00000
|
|
17 -21.6412 2.00000
|
|
18 -21.6412 2.00000
|
|
19 -21.6412 2.00000
|
|
20 -21.6412 2.00000
|
|
21 -21.6412 2.00000
|
|
22 -21.6412 2.00000
|
|
23 -21.6410 2.00000
|
|
24 -21.6410 2.00000
|
|
25 -21.6410 2.00000
|
|
26 -21.6405 2.00000
|
|
27 -21.6405 2.00000
|
|
28 -21.6405 2.00000
|
|
29 -21.6357 2.00000
|
|
30 -21.6357 2.00000
|
|
31 -21.6357 2.00000
|
|
32 -21.6357 2.00000
|
|
33 -21.6357 2.00000
|
|
34 -21.6357 2.00000
|
|
35 -21.6351 2.00000
|
|
36 -21.6351 2.00000
|
|
37 -21.6351 2.00000
|
|
38 -21.6346 2.00000
|
|
39 -21.6346 2.00000
|
|
40 -21.6346 2.00000
|
|
41 -21.6335 2.00000
|
|
42 -21.6335 2.00000
|
|
43 -21.6335 2.00000
|
|
44 -21.6318 2.00000
|
|
45 -21.6318 2.00000
|
|
46 -21.6318 2.00000
|
|
47 -21.6318 2.00000
|
|
48 -21.6318 2.00000
|
|
49 -21.6318 2.00000
|
|
50 -21.6314 2.00000
|
|
51 -21.6314 2.00000
|
|
52 -21.6314 2.00000
|
|
53 -21.6314 2.00000
|
|
54 -21.6314 2.00000
|
|
55 -21.6314 2.00000
|
|
56 -21.6314 2.00000
|
|
57 -21.6314 2.00000
|
|
58 -21.6314 2.00000
|
|
59 -21.6301 2.00000
|
|
60 -21.6301 2.00000
|
|
61 -21.6301 2.00000
|
|
62 -21.6296 2.00000
|
|
63 -21.6296 2.00000
|
|
64 -21.6296 2.00000
|
|
65 -21.6288 2.00000
|
|
66 -21.6288 2.00000
|
|
67 -21.6288 2.00000
|
|
68 -21.6288 2.00000
|
|
69 -21.6287 2.00000
|
|
70 -21.6287 2.00000
|
|
71 -21.6287 2.00000
|
|
72 -21.6284 2.00000
|
|
73 -21.6284 2.00000
|
|
74 -21.6284 2.00000
|
|
75 -21.6282 2.00000
|
|
76 -21.6282 2.00000
|
|
77 -21.6282 2.00000
|
|
78 -21.6282 2.00000
|
|
79 -21.6282 2.00000
|
|
80 -21.6282 2.00000
|
|
81 -21.6277 2.00000
|
|
82 -21.6277 2.00000
|
|
83 -21.6277 2.00000
|
|
84 -21.6270 2.00000
|
|
85 -21.6270 2.00000
|
|
86 -21.6270 2.00000
|
|
87 -21.6266 2.00000
|
|
88 -21.6266 2.00000
|
|
89 -21.6266 2.00000
|
|
90 -21.6266 2.00000
|
|
91 -21.6266 2.00000
|
|
92 -21.6259 2.00000
|
|
93 -21.6259 2.00000
|
|
94 -21.6259 2.00000
|
|
95 -21.6253 2.00000
|
|
96 -21.6253 2.00000
|
|
97 -13.3340 2.00000
|
|
98 -13.2370 2.00000
|
|
99 -13.2370 2.00000
|
|
100 -13.2370 2.00000
|
|
101 -13.1632 2.00000
|
|
102 -13.1632 2.00000
|
|
103 -13.1632 2.00000
|
|
104 -13.1142 2.00000
|
|
105 -13.1099 2.00000
|
|
106 -13.1099 2.00000
|
|
107 -13.1099 2.00000
|
|
108 -13.0719 2.00000
|
|
109 -13.0719 2.00000
|
|
110 -13.0719 2.00000
|
|
111 -13.0719 2.00000
|
|
112 -13.0719 2.00000
|
|
113 -13.0719 2.00000
|
|
114 -13.0602 2.00000
|
|
115 -13.0602 2.00000
|
|
116 -13.0602 2.00000
|
|
117 -13.0333 2.00000
|
|
118 -13.0333 2.00000
|
|
119 -13.0333 2.00000
|
|
120 -13.0282 2.00000
|
|
121 -13.0282 2.00000
|
|
122 -13.0282 2.00000
|
|
123 -13.0172 2.00000
|
|
124 -13.0172 2.00000
|
|
125 -13.0172 2.00000
|
|
126 -13.0172 2.00000
|
|
127 -13.0172 2.00000
|
|
128 -13.0172 2.00000
|
|
129 -2.5061 2.00000
|
|
130 -2.5061 2.00000
|
|
131 -2.5061 2.00000
|
|
132 -2.4017 2.00000
|
|
133 -2.2803 2.00000
|
|
134 -2.2803 2.00000
|
|
135 -2.2803 2.00000
|
|
136 -2.2524 2.00000
|
|
137 -2.2524 2.00000
|
|
138 -2.2524 2.00000
|
|
139 -2.2433 2.00000
|
|
140 -2.2433 2.00000
|
|
141 -2.2433 2.00000
|
|
142 -2.2433 2.00000
|
|
143 -2.2433 2.00000
|
|
144 -2.2433 2.00000
|
|
145 -2.1350 2.00000
|
|
146 -2.1350 2.00000
|
|
147 -2.1350 2.00000
|
|
148 -2.1350 2.00000
|
|
149 -2.1350 2.00000
|
|
150 -2.1350 2.00000
|
|
151 -2.0994 2.00000
|
|
152 -2.0994 2.00000
|
|
153 -2.0994 2.00000
|
|
154 -2.0399 2.00000
|
|
155 -2.0399 2.00000
|
|
156 -2.0399 2.00000
|
|
157 -1.7295 2.00000
|
|
158 -1.7295 2.00000
|
|
159 -1.7295 2.00000
|
|
160 -1.7295 2.00000
|
|
161 -1.7295 2.00000
|
|
162 -1.7295 2.00000
|
|
163 -1.6741 2.00000
|
|
164 -1.6741 2.00000
|
|
165 -1.6741 2.00000
|
|
166 -1.6556 2.00000
|
|
167 -1.6556 2.00000
|
|
168 -1.6556 2.00000
|
|
169 -1.4663 2.00000
|
|
170 -1.4663 2.00000
|
|
171 -1.4663 2.00000
|
|
172 -1.4246 2.00000
|
|
173 -1.4246 2.00000
|
|
174 -1.4246 2.00000
|
|
175 -1.4246 2.00000
|
|
176 -1.4246 2.00000
|
|
177 -1.4246 2.00000
|
|
178 -1.3290 2.00000
|
|
179 -1.3290 2.00000
|
|
180 -1.3290 2.00000
|
|
181 -1.3290 2.00000
|
|
182 -1.3290 2.00000
|
|
183 -1.3290 2.00000
|
|
184 -1.2983 2.00000
|
|
185 -1.2983 2.00000
|
|
186 -1.2983 2.00000
|
|
187 -1.2412 2.00000
|
|
188 -1.2412 2.00000
|
|
189 -1.2412 2.00000
|
|
190 -1.1982 2.00000
|
|
191 -1.1982 2.00000
|
|
192 -1.1982 2.00000
|
|
193 -1.1655 2.00000
|
|
194 -1.1655 2.00000
|
|
195 -1.1655 2.00000
|
|
196 -1.1458 2.00000
|
|
197 -1.1458 2.00000
|
|
198 -1.1458 2.00000
|
|
199 -1.1313 2.00000
|
|
200 -1.1313 2.00000
|
|
201 -1.1313 2.00000
|
|
202 -1.1265 2.00000
|
|
203 -1.1129 2.00000
|
|
204 -1.1129 2.00000
|
|
205 -1.1129 2.00000
|
|
206 -1.1129 2.00000
|
|
207 -1.1129 2.00000
|
|
208 -1.1129 2.00000
|
|
209 -1.0723 2.00000
|
|
210 -1.0723 2.00000
|
|
211 -1.0723 2.00000
|
|
212 -0.9875 2.00000
|
|
213 -0.9875 2.00000
|
|
214 -0.9644 2.00000
|
|
215 -0.9644 2.00000
|
|
216 -0.9644 2.00000
|
|
217 -0.9547 2.00000
|
|
218 -0.9547 2.00000
|
|
219 -0.9547 2.00000
|
|
220 -0.9268 2.00000
|
|
221 -0.9268 2.00000
|
|
222 -0.9268 2.00000
|
|
223 -0.8110 2.00000
|
|
224 -0.8110 2.00000
|
|
225 4.7123 0.00000
|
|
226 5.6963 0.00000
|
|
227 5.6963 0.00000
|
|
228 5.6963 0.00000
|
|
229 6.3220 0.00000
|
|
230 6.3220 0.00000
|
|
231 6.3220 0.00000
|
|
232 6.3229 0.00000
|
|
233 6.8204 0.00000
|
|
234 6.8204 0.00000
|
|
235 6.8204 0.00000
|
|
236 6.8267 0.00000
|
|
237 6.8267 0.00000
|
|
238 6.8267 0.00000
|
|
239 6.9655 0.00000
|
|
240 6.9655 0.00000
|
|
241 6.9655 0.00000
|
|
242 7.2830 0.00000
|
|
243 7.2830 0.00000
|
|
244 7.2830 0.00000
|
|
245 7.2830 0.00000
|
|
246 7.2830 0.00000
|
|
247 7.2830 0.00000
|
|
248 7.6336 0.00000
|
|
249 7.6336 0.00000
|
|
250 7.6336 0.00000
|
|
251 7.6341 0.00000
|
|
252 7.6341 0.00000
|
|
253 7.6341 0.00000
|
|
254 7.7209 0.00000
|
|
255 7.7209 0.00000
|
|
256 7.7210 0.00000
|
|
257 7.7210 0.00000
|
|
258 7.7210 0.00000
|
|
259 7.7211 0.00000
|
|
260 8.1033 0.00000
|
|
261 8.1034 0.00000
|
|
262 8.1034 0.00000
|
|
263 8.3114 0.00000
|
|
264 8.3133 0.00000
|
|
265 8.3140 0.00000
|
|
266 8.3144 0.00000
|
|
267 8.3150 0.00000
|
|
268 8.3171 0.00000
|
|
269 8.5319 0.00000
|
|
270 8.5487 0.00000
|
|
271 8.6036 0.00000
|
|
272 8.6474 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.72: real time 0.72
|
|
SETDIJ: cpu time 0.47: real time 0.47
|
|
EDDAV: cpu time 8.32: real time 8.35
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.06: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.59: real time 10.64
|
|
|
|
eigenvalue-minimisations : 680
|
|
total energy-change (2. order) :-0.3906847E-05 (-0.4620716E-06)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0658671 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.25721E-03 rms(broyden)= 0.25717E-03
|
|
rms(prec ) = 0.31165E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8167
|
|
3.2456 2.8663 2.4920 1.5826 1.2379 1.2379 0.9867 0.8843
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.23666952
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.87025888
|
|
PAW double counting = 21628.01556079 -24476.46315589
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.84065266
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82829942 eV
|
|
|
|
energy without entropy = -216.82829942 energy(sigma->0) = -216.82829942
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.2298 XC(G=0): -8.0554 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6486 2.00000
|
|
2 -21.6486 2.00000
|
|
3 -21.6486 2.00000
|
|
4 -21.6470 2.00000
|
|
5 -21.6442 2.00000
|
|
6 -21.6442 2.00000
|
|
7 -21.6442 2.00000
|
|
8 -21.6439 2.00000
|
|
9 -21.6439 2.00000
|
|
10 -21.6439 2.00000
|
|
11 -21.6439 2.00000
|
|
12 -21.6439 2.00000
|
|
13 -21.6439 2.00000
|
|
14 -21.6421 2.00000
|
|
15 -21.6421 2.00000
|
|
16 -21.6421 2.00000
|
|
17 -21.6412 2.00000
|
|
18 -21.6412 2.00000
|
|
19 -21.6412 2.00000
|
|
20 -21.6412 2.00000
|
|
21 -21.6412 2.00000
|
|
22 -21.6412 2.00000
|
|
23 -21.6410 2.00000
|
|
24 -21.6410 2.00000
|
|
25 -21.6410 2.00000
|
|
26 -21.6405 2.00000
|
|
27 -21.6405 2.00000
|
|
28 -21.6405 2.00000
|
|
29 -21.6357 2.00000
|
|
30 -21.6357 2.00000
|
|
31 -21.6357 2.00000
|
|
32 -21.6357 2.00000
|
|
33 -21.6357 2.00000
|
|
34 -21.6357 2.00000
|
|
35 -21.6351 2.00000
|
|
36 -21.6351 2.00000
|
|
37 -21.6351 2.00000
|
|
38 -21.6346 2.00000
|
|
39 -21.6346 2.00000
|
|
40 -21.6346 2.00000
|
|
41 -21.6335 2.00000
|
|
42 -21.6335 2.00000
|
|
43 -21.6335 2.00000
|
|
44 -21.6318 2.00000
|
|
45 -21.6318 2.00000
|
|
46 -21.6318 2.00000
|
|
47 -21.6318 2.00000
|
|
48 -21.6318 2.00000
|
|
49 -21.6318 2.00000
|
|
50 -21.6315 2.00000
|
|
51 -21.6315 2.00000
|
|
52 -21.6315 2.00000
|
|
53 -21.6314 2.00000
|
|
54 -21.6314 2.00000
|
|
55 -21.6314 2.00000
|
|
56 -21.6314 2.00000
|
|
57 -21.6314 2.00000
|
|
58 -21.6314 2.00000
|
|
59 -21.6301 2.00000
|
|
60 -21.6301 2.00000
|
|
61 -21.6301 2.00000
|
|
62 -21.6296 2.00000
|
|
63 -21.6296 2.00000
|
|
64 -21.6296 2.00000
|
|
65 -21.6288 2.00000
|
|
66 -21.6288 2.00000
|
|
67 -21.6288 2.00000
|
|
68 -21.6288 2.00000
|
|
69 -21.6287 2.00000
|
|
70 -21.6287 2.00000
|
|
71 -21.6287 2.00000
|
|
72 -21.6285 2.00000
|
|
73 -21.6285 2.00000
|
|
74 -21.6285 2.00000
|
|
75 -21.6282 2.00000
|
|
76 -21.6282 2.00000
|
|
77 -21.6282 2.00000
|
|
78 -21.6282 2.00000
|
|
79 -21.6282 2.00000
|
|
80 -21.6282 2.00000
|
|
81 -21.6277 2.00000
|
|
82 -21.6277 2.00000
|
|
83 -21.6277 2.00000
|
|
84 -21.6271 2.00000
|
|
85 -21.6271 2.00000
|
|
86 -21.6271 2.00000
|
|
87 -21.6266 2.00000
|
|
88 -21.6266 2.00000
|
|
89 -21.6266 2.00000
|
|
90 -21.6266 2.00000
|
|
91 -21.6266 2.00000
|
|
92 -21.6259 2.00000
|
|
93 -21.6259 2.00000
|
|
94 -21.6259 2.00000
|
|
95 -21.6253 2.00000
|
|
96 -21.6253 2.00000
|
|
97 -13.3339 2.00000
|
|
98 -13.2368 2.00000
|
|
99 -13.2368 2.00000
|
|
100 -13.2368 2.00000
|
|
101 -13.1631 2.00000
|
|
102 -13.1631 2.00000
|
|
103 -13.1631 2.00000
|
|
104 -13.1141 2.00000
|
|
105 -13.1098 2.00000
|
|
106 -13.1098 2.00000
|
|
107 -13.1098 2.00000
|
|
108 -13.0717 2.00000
|
|
109 -13.0717 2.00000
|
|
110 -13.0717 2.00000
|
|
111 -13.0717 2.00000
|
|
112 -13.0717 2.00000
|
|
113 -13.0717 2.00000
|
|
114 -13.0601 2.00000
|
|
115 -13.0601 2.00000
|
|
116 -13.0601 2.00000
|
|
117 -13.0332 2.00000
|
|
118 -13.0332 2.00000
|
|
119 -13.0332 2.00000
|
|
120 -13.0280 2.00000
|
|
121 -13.0280 2.00000
|
|
122 -13.0280 2.00000
|
|
123 -13.0171 2.00000
|
|
124 -13.0171 2.00000
|
|
125 -13.0171 2.00000
|
|
126 -13.0171 2.00000
|
|
127 -13.0171 2.00000
|
|
128 -13.0171 2.00000
|
|
129 -2.5060 2.00000
|
|
130 -2.5060 2.00000
|
|
131 -2.5060 2.00000
|
|
132 -2.4016 2.00000
|
|
133 -2.2802 2.00000
|
|
134 -2.2802 2.00000
|
|
135 -2.2802 2.00000
|
|
136 -2.2523 2.00000
|
|
137 -2.2523 2.00000
|
|
138 -2.2523 2.00000
|
|
139 -2.2432 2.00000
|
|
140 -2.2432 2.00000
|
|
141 -2.2432 2.00000
|
|
142 -2.2432 2.00000
|
|
143 -2.2432 2.00000
|
|
144 -2.2432 2.00000
|
|
145 -2.1349 2.00000
|
|
146 -2.1349 2.00000
|
|
147 -2.1349 2.00000
|
|
148 -2.1349 2.00000
|
|
149 -2.1349 2.00000
|
|
150 -2.1349 2.00000
|
|
151 -2.0993 2.00000
|
|
152 -2.0993 2.00000
|
|
153 -2.0993 2.00000
|
|
154 -2.0399 2.00000
|
|
155 -2.0399 2.00000
|
|
156 -2.0399 2.00000
|
|
157 -1.7294 2.00000
|
|
158 -1.7294 2.00000
|
|
159 -1.7294 2.00000
|
|
160 -1.7294 2.00000
|
|
161 -1.7294 2.00000
|
|
162 -1.7294 2.00000
|
|
163 -1.6740 2.00000
|
|
164 -1.6740 2.00000
|
|
165 -1.6740 2.00000
|
|
166 -1.6555 2.00000
|
|
167 -1.6555 2.00000
|
|
168 -1.6555 2.00000
|
|
169 -1.4662 2.00000
|
|
170 -1.4662 2.00000
|
|
171 -1.4662 2.00000
|
|
172 -1.4245 2.00000
|
|
173 -1.4245 2.00000
|
|
174 -1.4245 2.00000
|
|
175 -1.4245 2.00000
|
|
176 -1.4245 2.00000
|
|
177 -1.4245 2.00000
|
|
178 -1.3289 2.00000
|
|
179 -1.3289 2.00000
|
|
180 -1.3289 2.00000
|
|
181 -1.3289 2.00000
|
|
182 -1.3289 2.00000
|
|
183 -1.3289 2.00000
|
|
184 -1.2983 2.00000
|
|
185 -1.2983 2.00000
|
|
186 -1.2983 2.00000
|
|
187 -1.2411 2.00000
|
|
188 -1.2411 2.00000
|
|
189 -1.2411 2.00000
|
|
190 -1.1981 2.00000
|
|
191 -1.1981 2.00000
|
|
192 -1.1981 2.00000
|
|
193 -1.1654 2.00000
|
|
194 -1.1654 2.00000
|
|
195 -1.1654 2.00000
|
|
196 -1.1457 2.00000
|
|
197 -1.1457 2.00000
|
|
198 -1.1457 2.00000
|
|
199 -1.1312 2.00000
|
|
200 -1.1312 2.00000
|
|
201 -1.1312 2.00000
|
|
202 -1.1264 2.00000
|
|
203 -1.1128 2.00000
|
|
204 -1.1128 2.00000
|
|
205 -1.1128 2.00000
|
|
206 -1.1128 2.00000
|
|
207 -1.1128 2.00000
|
|
208 -1.1128 2.00000
|
|
209 -1.0722 2.00000
|
|
210 -1.0722 2.00000
|
|
211 -1.0722 2.00000
|
|
212 -0.9874 2.00000
|
|
213 -0.9874 2.00000
|
|
214 -0.9643 2.00000
|
|
215 -0.9643 2.00000
|
|
216 -0.9643 2.00000
|
|
217 -0.9546 2.00000
|
|
218 -0.9546 2.00000
|
|
219 -0.9546 2.00000
|
|
220 -0.9267 2.00000
|
|
221 -0.9267 2.00000
|
|
222 -0.9267 2.00000
|
|
223 -0.8109 2.00000
|
|
224 -0.8109 2.00000
|
|
225 4.7125 0.00000
|
|
226 5.6965 0.00000
|
|
227 5.6965 0.00000
|
|
228 5.6965 0.00000
|
|
229 6.3222 0.00000
|
|
230 6.3222 0.00000
|
|
231 6.3222 0.00000
|
|
232 6.3230 0.00000
|
|
233 6.8206 0.00000
|
|
234 6.8206 0.00000
|
|
235 6.8206 0.00000
|
|
236 6.8269 0.00000
|
|
237 6.8269 0.00000
|
|
238 6.8269 0.00000
|
|
239 6.9656 0.00000
|
|
240 6.9656 0.00000
|
|
241 6.9656 0.00000
|
|
242 7.2831 0.00000
|
|
243 7.2831 0.00000
|
|
244 7.2831 0.00000
|
|
245 7.2831 0.00000
|
|
246 7.2831 0.00000
|
|
247 7.2831 0.00000
|
|
248 7.6337 0.00000
|
|
249 7.6337 0.00000
|
|
250 7.6337 0.00000
|
|
251 7.6343 0.00000
|
|
252 7.6343 0.00000
|
|
253 7.6343 0.00000
|
|
254 7.7209 0.00000
|
|
255 7.7209 0.00000
|
|
256 7.7209 0.00000
|
|
257 7.7209 0.00000
|
|
258 7.7210 0.00000
|
|
259 7.7210 0.00000
|
|
260 8.1035 0.00000
|
|
261 8.1035 0.00000
|
|
262 8.1035 0.00000
|
|
263 8.3101 0.00000
|
|
264 8.3120 0.00000
|
|
265 8.3126 0.00000
|
|
266 8.3130 0.00000
|
|
267 8.3136 0.00000
|
|
268 8.3152 0.00000
|
|
269 8.5081 0.00000
|
|
270 8.5222 0.00000
|
|
271 8.5753 0.00000
|
|
272 8.6254 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.72: real time 0.72
|
|
SETDIJ: cpu time 0.47: real time 0.47
|
|
EDDAV: cpu time 7.86: real time 7.88
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.06: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.13: real time 10.17
|
|
|
|
eigenvalue-minimisations : 632
|
|
total energy-change (2. order) : 0.2903056E-05 (-0.1349019E-06)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0656007 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.57254E-04 rms(broyden)= 0.57143E-04
|
|
rms(prec ) = 0.75677E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8716
|
|
3.2299 2.8565 2.4263 2.4263 1.4855 0.9851 0.9851 1.2248 1.2248
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.22277563
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.86989955
|
|
PAW double counting = 21628.03515024 -24476.48514040
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.85178927
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82829652 eV
|
|
|
|
energy without entropy = -216.82829652 energy(sigma->0) = -216.82829652
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.2127 XC(G=0): -8.0554 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6485 2.00000
|
|
2 -21.6485 2.00000
|
|
3 -21.6485 2.00000
|
|
4 -21.6469 2.00000
|
|
5 -21.6441 2.00000
|
|
6 -21.6441 2.00000
|
|
7 -21.6441 2.00000
|
|
8 -21.6438 2.00000
|
|
9 -21.6438 2.00000
|
|
10 -21.6438 2.00000
|
|
11 -21.6438 2.00000
|
|
12 -21.6438 2.00000
|
|
13 -21.6438 2.00000
|
|
14 -21.6420 2.00000
|
|
15 -21.6420 2.00000
|
|
16 -21.6420 2.00000
|
|
17 -21.6411 2.00000
|
|
18 -21.6411 2.00000
|
|
19 -21.6411 2.00000
|
|
20 -21.6411 2.00000
|
|
21 -21.6411 2.00000
|
|
22 -21.6411 2.00000
|
|
23 -21.6409 2.00000
|
|
24 -21.6409 2.00000
|
|
25 -21.6409 2.00000
|
|
26 -21.6404 2.00000
|
|
27 -21.6404 2.00000
|
|
28 -21.6404 2.00000
|
|
29 -21.6356 2.00000
|
|
30 -21.6356 2.00000
|
|
31 -21.6356 2.00000
|
|
32 -21.6356 2.00000
|
|
33 -21.6356 2.00000
|
|
34 -21.6356 2.00000
|
|
35 -21.6350 2.00000
|
|
36 -21.6350 2.00000
|
|
37 -21.6350 2.00000
|
|
38 -21.6345 2.00000
|
|
39 -21.6345 2.00000
|
|
40 -21.6345 2.00000
|
|
41 -21.6334 2.00000
|
|
42 -21.6334 2.00000
|
|
43 -21.6334 2.00000
|
|
44 -21.6317 2.00000
|
|
45 -21.6317 2.00000
|
|
46 -21.6317 2.00000
|
|
47 -21.6317 2.00000
|
|
48 -21.6317 2.00000
|
|
49 -21.6317 2.00000
|
|
50 -21.6314 2.00000
|
|
51 -21.6314 2.00000
|
|
52 -21.6314 2.00000
|
|
53 -21.6313 2.00000
|
|
54 -21.6313 2.00000
|
|
55 -21.6313 2.00000
|
|
56 -21.6313 2.00000
|
|
57 -21.6313 2.00000
|
|
58 -21.6313 2.00000
|
|
59 -21.6300 2.00000
|
|
60 -21.6300 2.00000
|
|
61 -21.6300 2.00000
|
|
62 -21.6295 2.00000
|
|
63 -21.6295 2.00000
|
|
64 -21.6295 2.00000
|
|
65 -21.6287 2.00000
|
|
66 -21.6287 2.00000
|
|
67 -21.6287 2.00000
|
|
68 -21.6287 2.00000
|
|
69 -21.6286 2.00000
|
|
70 -21.6286 2.00000
|
|
71 -21.6286 2.00000
|
|
72 -21.6284 2.00000
|
|
73 -21.6284 2.00000
|
|
74 -21.6284 2.00000
|
|
75 -21.6281 2.00000
|
|
76 -21.6281 2.00000
|
|
77 -21.6281 2.00000
|
|
78 -21.6281 2.00000
|
|
79 -21.6281 2.00000
|
|
80 -21.6281 2.00000
|
|
81 -21.6276 2.00000
|
|
82 -21.6276 2.00000
|
|
83 -21.6276 2.00000
|
|
84 -21.6270 2.00000
|
|
85 -21.6270 2.00000
|
|
86 -21.6270 2.00000
|
|
87 -21.6265 2.00000
|
|
88 -21.6265 2.00000
|
|
89 -21.6265 2.00000
|
|
90 -21.6265 2.00000
|
|
91 -21.6265 2.00000
|
|
92 -21.6258 2.00000
|
|
93 -21.6258 2.00000
|
|
94 -21.6258 2.00000
|
|
95 -21.6252 2.00000
|
|
96 -21.6252 2.00000
|
|
97 -13.3341 2.00000
|
|
98 -13.2370 2.00000
|
|
99 -13.2370 2.00000
|
|
100 -13.2370 2.00000
|
|
101 -13.1632 2.00000
|
|
102 -13.1632 2.00000
|
|
103 -13.1632 2.00000
|
|
104 -13.1143 2.00000
|
|
105 -13.1099 2.00000
|
|
106 -13.1099 2.00000
|
|
107 -13.1099 2.00000
|
|
108 -13.0719 2.00000
|
|
109 -13.0719 2.00000
|
|
110 -13.0719 2.00000
|
|
111 -13.0719 2.00000
|
|
112 -13.0719 2.00000
|
|
113 -13.0719 2.00000
|
|
114 -13.0602 2.00000
|
|
115 -13.0602 2.00000
|
|
116 -13.0602 2.00000
|
|
117 -13.0333 2.00000
|
|
118 -13.0333 2.00000
|
|
119 -13.0333 2.00000
|
|
120 -13.0282 2.00000
|
|
121 -13.0282 2.00000
|
|
122 -13.0282 2.00000
|
|
123 -13.0172 2.00000
|
|
124 -13.0172 2.00000
|
|
125 -13.0172 2.00000
|
|
126 -13.0172 2.00000
|
|
127 -13.0172 2.00000
|
|
128 -13.0172 2.00000
|
|
129 -2.5061 2.00000
|
|
130 -2.5061 2.00000
|
|
131 -2.5061 2.00000
|
|
132 -2.4017 2.00000
|
|
133 -2.2803 2.00000
|
|
134 -2.2803 2.00000
|
|
135 -2.2803 2.00000
|
|
136 -2.2524 2.00000
|
|
137 -2.2524 2.00000
|
|
138 -2.2524 2.00000
|
|
139 -2.2433 2.00000
|
|
140 -2.2433 2.00000
|
|
141 -2.2433 2.00000
|
|
142 -2.2433 2.00000
|
|
143 -2.2433 2.00000
|
|
144 -2.2433 2.00000
|
|
145 -2.1350 2.00000
|
|
146 -2.1350 2.00000
|
|
147 -2.1350 2.00000
|
|
148 -2.1350 2.00000
|
|
149 -2.1350 2.00000
|
|
150 -2.1350 2.00000
|
|
151 -2.0994 2.00000
|
|
152 -2.0994 2.00000
|
|
153 -2.0994 2.00000
|
|
154 -2.0400 2.00000
|
|
155 -2.0400 2.00000
|
|
156 -2.0400 2.00000
|
|
157 -1.7295 2.00000
|
|
158 -1.7295 2.00000
|
|
159 -1.7295 2.00000
|
|
160 -1.7295 2.00000
|
|
161 -1.7295 2.00000
|
|
162 -1.7295 2.00000
|
|
163 -1.6741 2.00000
|
|
164 -1.6741 2.00000
|
|
165 -1.6741 2.00000
|
|
166 -1.6556 2.00000
|
|
167 -1.6556 2.00000
|
|
168 -1.6556 2.00000
|
|
169 -1.4663 2.00000
|
|
170 -1.4663 2.00000
|
|
171 -1.4663 2.00000
|
|
172 -1.4247 2.00000
|
|
173 -1.4247 2.00000
|
|
174 -1.4247 2.00000
|
|
175 -1.4247 2.00000
|
|
176 -1.4247 2.00000
|
|
177 -1.4247 2.00000
|
|
178 -1.3291 2.00000
|
|
179 -1.3291 2.00000
|
|
180 -1.3291 2.00000
|
|
181 -1.3291 2.00000
|
|
182 -1.3291 2.00000
|
|
183 -1.3291 2.00000
|
|
184 -1.2984 2.00000
|
|
185 -1.2984 2.00000
|
|
186 -1.2984 2.00000
|
|
187 -1.2412 2.00000
|
|
188 -1.2412 2.00000
|
|
189 -1.2412 2.00000
|
|
190 -1.1982 2.00000
|
|
191 -1.1982 2.00000
|
|
192 -1.1982 2.00000
|
|
193 -1.1655 2.00000
|
|
194 -1.1655 2.00000
|
|
195 -1.1655 2.00000
|
|
196 -1.1458 2.00000
|
|
197 -1.1458 2.00000
|
|
198 -1.1458 2.00000
|
|
199 -1.1314 2.00000
|
|
200 -1.1314 2.00000
|
|
201 -1.1314 2.00000
|
|
202 -1.1266 2.00000
|
|
203 -1.1130 2.00000
|
|
204 -1.1130 2.00000
|
|
205 -1.1130 2.00000
|
|
206 -1.1130 2.00000
|
|
207 -1.1130 2.00000
|
|
208 -1.1130 2.00000
|
|
209 -1.0723 2.00000
|
|
210 -1.0723 2.00000
|
|
211 -1.0723 2.00000
|
|
212 -0.9876 2.00000
|
|
213 -0.9876 2.00000
|
|
214 -0.9644 2.00000
|
|
215 -0.9644 2.00000
|
|
216 -0.9644 2.00000
|
|
217 -0.9548 2.00000
|
|
218 -0.9548 2.00000
|
|
219 -0.9548 2.00000
|
|
220 -0.9269 2.00000
|
|
221 -0.9269 2.00000
|
|
222 -0.9269 2.00000
|
|
223 -0.8111 2.00000
|
|
224 -0.8111 2.00000
|
|
225 4.7125 0.00000
|
|
226 5.6965 0.00000
|
|
227 5.6965 0.00000
|
|
228 5.6965 0.00000
|
|
229 6.3222 0.00000
|
|
230 6.3222 0.00000
|
|
231 6.3222 0.00000
|
|
232 6.3230 0.00000
|
|
233 6.8206 0.00000
|
|
234 6.8206 0.00000
|
|
235 6.8206 0.00000
|
|
236 6.8268 0.00000
|
|
237 6.8268 0.00000
|
|
238 6.8268 0.00000
|
|
239 6.9656 0.00000
|
|
240 6.9656 0.00000
|
|
241 6.9656 0.00000
|
|
242 7.2831 0.00000
|
|
243 7.2831 0.00000
|
|
244 7.2831 0.00000
|
|
245 7.2831 0.00000
|
|
246 7.2831 0.00000
|
|
247 7.2831 0.00000
|
|
248 7.6337 0.00000
|
|
249 7.6337 0.00000
|
|
250 7.6337 0.00000
|
|
251 7.6343 0.00000
|
|
252 7.6343 0.00000
|
|
253 7.6343 0.00000
|
|
254 7.7208 0.00000
|
|
255 7.7209 0.00000
|
|
256 7.7209 0.00000
|
|
257 7.7209 0.00000
|
|
258 7.7209 0.00000
|
|
259 7.7209 0.00000
|
|
260 8.1034 0.00000
|
|
261 8.1034 0.00000
|
|
262 8.1035 0.00000
|
|
263 8.3088 0.00000
|
|
264 8.3106 0.00000
|
|
265 8.3110 0.00000
|
|
266 8.3116 0.00000
|
|
267 8.3121 0.00000
|
|
268 8.3135 0.00000
|
|
269 8.4858 0.00000
|
|
270 8.4968 0.00000
|
|
271 8.5459 0.00000
|
|
272 8.6008 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.72: real time 0.72
|
|
SETDIJ: cpu time 0.47: real time 0.48
|
|
EDDAV: cpu time 7.42: real time 7.45
|
|
DOS: cpu time 0.01: real time 0.00
|
|
CHARGE: cpu time 1.05: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 9.68: real time 9.74
|
|
|
|
eigenvalue-minimisations : 584
|
|
total energy-change (2. order) :-0.6624759E-06 (-0.1555245E-07)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0656318 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24378E-04 rms(broyden)= 0.24372E-04
|
|
rms(prec ) = 0.31321E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8344
|
|
3.2920 3.0987 2.6307 2.4984 1.3277 1.3277 0.9609 0.9609 1.1235 1.1235
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.23316814
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.87059763
|
|
PAW double counting = 21628.02385179 -24476.47523532
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.84070212
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82829718 eV
|
|
|
|
energy without entropy = -216.82829718 energy(sigma->0) = -216.82829718
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.1940 XC(G=0): -8.0554 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6486 2.00000
|
|
2 -21.6486 2.00000
|
|
3 -21.6486 2.00000
|
|
4 -21.6469 2.00000
|
|
5 -21.6441 2.00000
|
|
6 -21.6441 2.00000
|
|
7 -21.6441 2.00000
|
|
8 -21.6438 2.00000
|
|
9 -21.6438 2.00000
|
|
10 -21.6438 2.00000
|
|
11 -21.6438 2.00000
|
|
12 -21.6438 2.00000
|
|
13 -21.6438 2.00000
|
|
14 -21.6420 2.00000
|
|
15 -21.6420 2.00000
|
|
16 -21.6420 2.00000
|
|
17 -21.6411 2.00000
|
|
18 -21.6411 2.00000
|
|
19 -21.6411 2.00000
|
|
20 -21.6411 2.00000
|
|
21 -21.6411 2.00000
|
|
22 -21.6411 2.00000
|
|
23 -21.6409 2.00000
|
|
24 -21.6409 2.00000
|
|
25 -21.6409 2.00000
|
|
26 -21.6404 2.00000
|
|
27 -21.6404 2.00000
|
|
28 -21.6404 2.00000
|
|
29 -21.6356 2.00000
|
|
30 -21.6356 2.00000
|
|
31 -21.6356 2.00000
|
|
32 -21.6356 2.00000
|
|
33 -21.6356 2.00000
|
|
34 -21.6356 2.00000
|
|
35 -21.6350 2.00000
|
|
36 -21.6350 2.00000
|
|
37 -21.6350 2.00000
|
|
38 -21.6345 2.00000
|
|
39 -21.6345 2.00000
|
|
40 -21.6345 2.00000
|
|
41 -21.6334 2.00000
|
|
42 -21.6334 2.00000
|
|
43 -21.6334 2.00000
|
|
44 -21.6317 2.00000
|
|
45 -21.6317 2.00000
|
|
46 -21.6317 2.00000
|
|
47 -21.6317 2.00000
|
|
48 -21.6317 2.00000
|
|
49 -21.6317 2.00000
|
|
50 -21.6314 2.00000
|
|
51 -21.6314 2.00000
|
|
52 -21.6314 2.00000
|
|
53 -21.6313 2.00000
|
|
54 -21.6313 2.00000
|
|
55 -21.6313 2.00000
|
|
56 -21.6313 2.00000
|
|
57 -21.6313 2.00000
|
|
58 -21.6313 2.00000
|
|
59 -21.6300 2.00000
|
|
60 -21.6300 2.00000
|
|
61 -21.6300 2.00000
|
|
62 -21.6295 2.00000
|
|
63 -21.6295 2.00000
|
|
64 -21.6295 2.00000
|
|
65 -21.6287 2.00000
|
|
66 -21.6287 2.00000
|
|
67 -21.6287 2.00000
|
|
68 -21.6287 2.00000
|
|
69 -21.6286 2.00000
|
|
70 -21.6286 2.00000
|
|
71 -21.6286 2.00000
|
|
72 -21.6284 2.00000
|
|
73 -21.6284 2.00000
|
|
74 -21.6284 2.00000
|
|
75 -21.6281 2.00000
|
|
76 -21.6281 2.00000
|
|
77 -21.6281 2.00000
|
|
78 -21.6281 2.00000
|
|
79 -21.6281 2.00000
|
|
80 -21.6281 2.00000
|
|
81 -21.6276 2.00000
|
|
82 -21.6276 2.00000
|
|
83 -21.6276 2.00000
|
|
84 -21.6270 2.00000
|
|
85 -21.6270 2.00000
|
|
86 -21.6270 2.00000
|
|
87 -21.6265 2.00000
|
|
88 -21.6265 2.00000
|
|
89 -21.6265 2.00000
|
|
90 -21.6265 2.00000
|
|
91 -21.6265 2.00000
|
|
92 -21.6258 2.00000
|
|
93 -21.6258 2.00000
|
|
94 -21.6258 2.00000
|
|
95 -21.6252 2.00000
|
|
96 -21.6252 2.00000
|
|
97 -13.3340 2.00000
|
|
98 -13.2369 2.00000
|
|
99 -13.2369 2.00000
|
|
100 -13.2369 2.00000
|
|
101 -13.1632 2.00000
|
|
102 -13.1632 2.00000
|
|
103 -13.1632 2.00000
|
|
104 -13.1142 2.00000
|
|
105 -13.1099 2.00000
|
|
106 -13.1099 2.00000
|
|
107 -13.1099 2.00000
|
|
108 -13.0718 2.00000
|
|
109 -13.0718 2.00000
|
|
110 -13.0718 2.00000
|
|
111 -13.0718 2.00000
|
|
112 -13.0718 2.00000
|
|
113 -13.0718 2.00000
|
|
114 -13.0602 2.00000
|
|
115 -13.0602 2.00000
|
|
116 -13.0602 2.00000
|
|
117 -13.0333 2.00000
|
|
118 -13.0333 2.00000
|
|
119 -13.0333 2.00000
|
|
120 -13.0281 2.00000
|
|
121 -13.0281 2.00000
|
|
122 -13.0281 2.00000
|
|
123 -13.0172 2.00000
|
|
124 -13.0172 2.00000
|
|
125 -13.0172 2.00000
|
|
126 -13.0172 2.00000
|
|
127 -13.0172 2.00000
|
|
128 -13.0172 2.00000
|
|
129 -2.5060 2.00000
|
|
130 -2.5060 2.00000
|
|
131 -2.5060 2.00000
|
|
132 -2.4017 2.00000
|
|
133 -2.2803 2.00000
|
|
134 -2.2803 2.00000
|
|
135 -2.2803 2.00000
|
|
136 -2.2524 2.00000
|
|
137 -2.2524 2.00000
|
|
138 -2.2524 2.00000
|
|
139 -2.2432 2.00000
|
|
140 -2.2432 2.00000
|
|
141 -2.2432 2.00000
|
|
142 -2.2432 2.00000
|
|
143 -2.2432 2.00000
|
|
144 -2.2432 2.00000
|
|
145 -2.1349 2.00000
|
|
146 -2.1349 2.00000
|
|
147 -2.1349 2.00000
|
|
148 -2.1349 2.00000
|
|
149 -2.1349 2.00000
|
|
150 -2.1349 2.00000
|
|
151 -2.0994 2.00000
|
|
152 -2.0994 2.00000
|
|
153 -2.0994 2.00000
|
|
154 -2.0399 2.00000
|
|
155 -2.0399 2.00000
|
|
156 -2.0399 2.00000
|
|
157 -1.7295 2.00000
|
|
158 -1.7295 2.00000
|
|
159 -1.7295 2.00000
|
|
160 -1.7295 2.00000
|
|
161 -1.7295 2.00000
|
|
162 -1.7295 2.00000
|
|
163 -1.6741 2.00000
|
|
164 -1.6741 2.00000
|
|
165 -1.6741 2.00000
|
|
166 -1.6556 2.00000
|
|
167 -1.6556 2.00000
|
|
168 -1.6556 2.00000
|
|
169 -1.4663 2.00000
|
|
170 -1.4663 2.00000
|
|
171 -1.4663 2.00000
|
|
172 -1.4246 2.00000
|
|
173 -1.4246 2.00000
|
|
174 -1.4246 2.00000
|
|
175 -1.4246 2.00000
|
|
176 -1.4246 2.00000
|
|
177 -1.4246 2.00000
|
|
178 -1.3290 2.00000
|
|
179 -1.3290 2.00000
|
|
180 -1.3290 2.00000
|
|
181 -1.3290 2.00000
|
|
182 -1.3290 2.00000
|
|
183 -1.3290 2.00000
|
|
184 -1.2983 2.00000
|
|
185 -1.2983 2.00000
|
|
186 -1.2983 2.00000
|
|
187 -1.2412 2.00000
|
|
188 -1.2412 2.00000
|
|
189 -1.2412 2.00000
|
|
190 -1.1982 2.00000
|
|
191 -1.1982 2.00000
|
|
192 -1.1982 2.00000
|
|
193 -1.1654 2.00000
|
|
194 -1.1654 2.00000
|
|
195 -1.1654 2.00000
|
|
196 -1.1458 2.00000
|
|
197 -1.1458 2.00000
|
|
198 -1.1458 2.00000
|
|
199 -1.1313 2.00000
|
|
200 -1.1313 2.00000
|
|
201 -1.1313 2.00000
|
|
202 -1.1265 2.00000
|
|
203 -1.1129 2.00000
|
|
204 -1.1129 2.00000
|
|
205 -1.1129 2.00000
|
|
206 -1.1129 2.00000
|
|
207 -1.1129 2.00000
|
|
208 -1.1129 2.00000
|
|
209 -1.0723 2.00000
|
|
210 -1.0723 2.00000
|
|
211 -1.0723 2.00000
|
|
212 -0.9875 2.00000
|
|
213 -0.9875 2.00000
|
|
214 -0.9644 2.00000
|
|
215 -0.9644 2.00000
|
|
216 -0.9644 2.00000
|
|
217 -0.9547 2.00000
|
|
218 -0.9547 2.00000
|
|
219 -0.9547 2.00000
|
|
220 -0.9268 2.00000
|
|
221 -0.9268 2.00000
|
|
222 -0.9268 2.00000
|
|
223 -0.8110 2.00000
|
|
224 -0.8110 2.00000
|
|
225 4.7125 0.00000
|
|
226 5.6965 0.00000
|
|
227 5.6965 0.00000
|
|
228 5.6965 0.00000
|
|
229 6.3222 0.00000
|
|
230 6.3222 0.00000
|
|
231 6.3222 0.00000
|
|
232 6.3230 0.00000
|
|
233 6.8206 0.00000
|
|
234 6.8206 0.00000
|
|
235 6.8206 0.00000
|
|
236 6.8268 0.00000
|
|
237 6.8268 0.00000
|
|
238 6.8268 0.00000
|
|
239 6.9656 0.00000
|
|
240 6.9656 0.00000
|
|
241 6.9656 0.00000
|
|
242 7.2831 0.00000
|
|
243 7.2831 0.00000
|
|
244 7.2831 0.00000
|
|
245 7.2831 0.00000
|
|
246 7.2831 0.00000
|
|
247 7.2831 0.00000
|
|
248 7.6337 0.00000
|
|
249 7.6337 0.00000
|
|
250 7.6337 0.00000
|
|
251 7.6343 0.00000
|
|
252 7.6343 0.00000
|
|
253 7.6343 0.00000
|
|
254 7.7208 0.00000
|
|
255 7.7208 0.00000
|
|
256 7.7208 0.00000
|
|
257 7.7208 0.00000
|
|
258 7.7209 0.00000
|
|
259 7.7209 0.00000
|
|
260 8.1034 0.00000
|
|
261 8.1034 0.00000
|
|
262 8.1034 0.00000
|
|
263 8.3077 0.00000
|
|
264 8.3093 0.00000
|
|
265 8.3096 0.00000
|
|
266 8.3103 0.00000
|
|
267 8.3108 0.00000
|
|
268 8.3120 0.00000
|
|
269 8.4648 0.00000
|
|
270 8.4733 0.00000
|
|
271 8.5168 0.00000
|
|
272 8.5739 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.71: real time 0.72
|
|
SETDIJ: cpu time 0.48: real time 0.48
|
|
EDDAV: cpu time 6.46: real time 6.49
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.10: real time 1.10
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 8.77: real time 8.80
|
|
|
|
eigenvalue-minimisations : 480
|
|
total energy-change (2. order) : 0.2088782E-06 (-0.1940745E-08)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0656222 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41186E-05 rms(broyden)= 0.41084E-05
|
|
rms(prec ) = 0.54128E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7736
|
|
3.2779 3.0686 2.5553 2.5553 1.5168 1.3141 1.2198 1.2198 0.9349 0.9349
|
|
0.9126
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.23085296
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.87037698
|
|
PAW double counting = 21628.00896909 -24476.46024767
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.84290139
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82829697 eV
|
|
|
|
energy without entropy = -216.82829697 energy(sigma->0) = -216.82829697
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.1745 XC(G=0): -8.0554 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6485 2.00000
|
|
2 -21.6485 2.00000
|
|
3 -21.6485 2.00000
|
|
4 -21.6469 2.00000
|
|
5 -21.6441 2.00000
|
|
6 -21.6441 2.00000
|
|
7 -21.6441 2.00000
|
|
8 -21.6437 2.00000
|
|
9 -21.6437 2.00000
|
|
10 -21.6437 2.00000
|
|
11 -21.6437 2.00000
|
|
12 -21.6437 2.00000
|
|
13 -21.6437 2.00000
|
|
14 -21.6420 2.00000
|
|
15 -21.6420 2.00000
|
|
16 -21.6420 2.00000
|
|
17 -21.6411 2.00000
|
|
18 -21.6411 2.00000
|
|
19 -21.6411 2.00000
|
|
20 -21.6411 2.00000
|
|
21 -21.6411 2.00000
|
|
22 -21.6411 2.00000
|
|
23 -21.6409 2.00000
|
|
24 -21.6409 2.00000
|
|
25 -21.6409 2.00000
|
|
26 -21.6404 2.00000
|
|
27 -21.6404 2.00000
|
|
28 -21.6404 2.00000
|
|
29 -21.6356 2.00000
|
|
30 -21.6356 2.00000
|
|
31 -21.6356 2.00000
|
|
32 -21.6356 2.00000
|
|
33 -21.6356 2.00000
|
|
34 -21.6356 2.00000
|
|
35 -21.6350 2.00000
|
|
36 -21.6350 2.00000
|
|
37 -21.6350 2.00000
|
|
38 -21.6345 2.00000
|
|
39 -21.6345 2.00000
|
|
40 -21.6345 2.00000
|
|
41 -21.6334 2.00000
|
|
42 -21.6334 2.00000
|
|
43 -21.6334 2.00000
|
|
44 -21.6317 2.00000
|
|
45 -21.6317 2.00000
|
|
46 -21.6317 2.00000
|
|
47 -21.6317 2.00000
|
|
48 -21.6317 2.00000
|
|
49 -21.6317 2.00000
|
|
50 -21.6314 2.00000
|
|
51 -21.6314 2.00000
|
|
52 -21.6314 2.00000
|
|
53 -21.6313 2.00000
|
|
54 -21.6313 2.00000
|
|
55 -21.6313 2.00000
|
|
56 -21.6313 2.00000
|
|
57 -21.6313 2.00000
|
|
58 -21.6313 2.00000
|
|
59 -21.6300 2.00000
|
|
60 -21.6300 2.00000
|
|
61 -21.6300 2.00000
|
|
62 -21.6295 2.00000
|
|
63 -21.6295 2.00000
|
|
64 -21.6295 2.00000
|
|
65 -21.6287 2.00000
|
|
66 -21.6287 2.00000
|
|
67 -21.6287 2.00000
|
|
68 -21.6287 2.00000
|
|
69 -21.6286 2.00000
|
|
70 -21.6286 2.00000
|
|
71 -21.6286 2.00000
|
|
72 -21.6284 2.00000
|
|
73 -21.6284 2.00000
|
|
74 -21.6284 2.00000
|
|
75 -21.6281 2.00000
|
|
76 -21.6281 2.00000
|
|
77 -21.6281 2.00000
|
|
78 -21.6281 2.00000
|
|
79 -21.6281 2.00000
|
|
80 -21.6281 2.00000
|
|
81 -21.6276 2.00000
|
|
82 -21.6276 2.00000
|
|
83 -21.6276 2.00000
|
|
84 -21.6270 2.00000
|
|
85 -21.6270 2.00000
|
|
86 -21.6270 2.00000
|
|
87 -21.6265 2.00000
|
|
88 -21.6265 2.00000
|
|
89 -21.6265 2.00000
|
|
90 -21.6265 2.00000
|
|
91 -21.6265 2.00000
|
|
92 -21.6258 2.00000
|
|
93 -21.6258 2.00000
|
|
94 -21.6258 2.00000
|
|
95 -21.6252 2.00000
|
|
96 -21.6252 2.00000
|
|
97 -13.3340 2.00000
|
|
98 -13.2370 2.00000
|
|
99 -13.2370 2.00000
|
|
100 -13.2370 2.00000
|
|
101 -13.1632 2.00000
|
|
102 -13.1632 2.00000
|
|
103 -13.1632 2.00000
|
|
104 -13.1142 2.00000
|
|
105 -13.1099 2.00000
|
|
106 -13.1099 2.00000
|
|
107 -13.1099 2.00000
|
|
108 -13.0718 2.00000
|
|
109 -13.0718 2.00000
|
|
110 -13.0718 2.00000
|
|
111 -13.0718 2.00000
|
|
112 -13.0718 2.00000
|
|
113 -13.0718 2.00000
|
|
114 -13.0602 2.00000
|
|
115 -13.0602 2.00000
|
|
116 -13.0602 2.00000
|
|
117 -13.0333 2.00000
|
|
118 -13.0333 2.00000
|
|
119 -13.0333 2.00000
|
|
120 -13.0282 2.00000
|
|
121 -13.0282 2.00000
|
|
122 -13.0282 2.00000
|
|
123 -13.0172 2.00000
|
|
124 -13.0172 2.00000
|
|
125 -13.0172 2.00000
|
|
126 -13.0172 2.00000
|
|
127 -13.0172 2.00000
|
|
128 -13.0172 2.00000
|
|
129 -2.5060 2.00000
|
|
130 -2.5060 2.00000
|
|
131 -2.5060 2.00000
|
|
132 -2.4017 2.00000
|
|
133 -2.2803 2.00000
|
|
134 -2.2803 2.00000
|
|
135 -2.2803 2.00000
|
|
136 -2.2524 2.00000
|
|
137 -2.2524 2.00000
|
|
138 -2.2524 2.00000
|
|
139 -2.2432 2.00000
|
|
140 -2.2432 2.00000
|
|
141 -2.2432 2.00000
|
|
142 -2.2432 2.00000
|
|
143 -2.2432 2.00000
|
|
144 -2.2432 2.00000
|
|
145 -2.1350 2.00000
|
|
146 -2.1350 2.00000
|
|
147 -2.1350 2.00000
|
|
148 -2.1350 2.00000
|
|
149 -2.1350 2.00000
|
|
150 -2.1350 2.00000
|
|
151 -2.0994 2.00000
|
|
152 -2.0994 2.00000
|
|
153 -2.0994 2.00000
|
|
154 -2.0399 2.00000
|
|
155 -2.0399 2.00000
|
|
156 -2.0399 2.00000
|
|
157 -1.7295 2.00000
|
|
158 -1.7295 2.00000
|
|
159 -1.7295 2.00000
|
|
160 -1.7295 2.00000
|
|
161 -1.7295 2.00000
|
|
162 -1.7295 2.00000
|
|
163 -1.6741 2.00000
|
|
164 -1.6741 2.00000
|
|
165 -1.6741 2.00000
|
|
166 -1.6556 2.00000
|
|
167 -1.6556 2.00000
|
|
168 -1.6556 2.00000
|
|
169 -1.4663 2.00000
|
|
170 -1.4663 2.00000
|
|
171 -1.4663 2.00000
|
|
172 -1.4246 2.00000
|
|
173 -1.4246 2.00000
|
|
174 -1.4246 2.00000
|
|
175 -1.4246 2.00000
|
|
176 -1.4246 2.00000
|
|
177 -1.4246 2.00000
|
|
178 -1.3290 2.00000
|
|
179 -1.3290 2.00000
|
|
180 -1.3290 2.00000
|
|
181 -1.3290 2.00000
|
|
182 -1.3290 2.00000
|
|
183 -1.3290 2.00000
|
|
184 -1.2983 2.00000
|
|
185 -1.2983 2.00000
|
|
186 -1.2983 2.00000
|
|
187 -1.2412 2.00000
|
|
188 -1.2412 2.00000
|
|
189 -1.2412 2.00000
|
|
190 -1.1982 2.00000
|
|
191 -1.1982 2.00000
|
|
192 -1.1982 2.00000
|
|
193 -1.1655 2.00000
|
|
194 -1.1655 2.00000
|
|
195 -1.1655 2.00000
|
|
196 -1.1458 2.00000
|
|
197 -1.1458 2.00000
|
|
198 -1.1458 2.00000
|
|
199 -1.1313 2.00000
|
|
200 -1.1313 2.00000
|
|
201 -1.1313 2.00000
|
|
202 -1.1265 2.00000
|
|
203 -1.1129 2.00000
|
|
204 -1.1129 2.00000
|
|
205 -1.1129 2.00000
|
|
206 -1.1129 2.00000
|
|
207 -1.1129 2.00000
|
|
208 -1.1129 2.00000
|
|
209 -1.0723 2.00000
|
|
210 -1.0723 2.00000
|
|
211 -1.0723 2.00000
|
|
212 -0.9875 2.00000
|
|
213 -0.9875 2.00000
|
|
214 -0.9644 2.00000
|
|
215 -0.9644 2.00000
|
|
216 -0.9644 2.00000
|
|
217 -0.9547 2.00000
|
|
218 -0.9547 2.00000
|
|
219 -0.9547 2.00000
|
|
220 -0.9268 2.00000
|
|
221 -0.9268 2.00000
|
|
222 -0.9268 2.00000
|
|
223 -0.8110 2.00000
|
|
224 -0.8110 2.00000
|
|
225 4.7125 0.00000
|
|
226 5.6965 0.00000
|
|
227 5.6965 0.00000
|
|
228 5.6965 0.00000
|
|
229 6.3222 0.00000
|
|
230 6.3222 0.00000
|
|
231 6.3222 0.00000
|
|
232 6.3230 0.00000
|
|
233 6.8206 0.00000
|
|
234 6.8206 0.00000
|
|
235 6.8206 0.00000
|
|
236 6.8268 0.00000
|
|
237 6.8268 0.00000
|
|
238 6.8268 0.00000
|
|
239 6.9656 0.00000
|
|
240 6.9656 0.00000
|
|
241 6.9656 0.00000
|
|
242 7.2831 0.00000
|
|
243 7.2831 0.00000
|
|
244 7.2831 0.00000
|
|
245 7.2831 0.00000
|
|
246 7.2831 0.00000
|
|
247 7.2831 0.00000
|
|
248 7.6337 0.00000
|
|
249 7.6337 0.00000
|
|
250 7.6337 0.00000
|
|
251 7.6343 0.00000
|
|
252 7.6343 0.00000
|
|
253 7.6343 0.00000
|
|
254 7.7208 0.00000
|
|
255 7.7208 0.00000
|
|
256 7.7208 0.00000
|
|
257 7.7208 0.00000
|
|
258 7.7208 0.00000
|
|
259 7.7208 0.00000
|
|
260 8.1033 0.00000
|
|
261 8.1034 0.00000
|
|
262 8.1034 0.00000
|
|
263 8.3066 0.00000
|
|
264 8.3080 0.00000
|
|
265 8.3083 0.00000
|
|
266 8.3091 0.00000
|
|
267 8.3096 0.00000
|
|
268 8.3106 0.00000
|
|
269 8.4458 0.00000
|
|
270 8.4522 0.00000
|
|
271 8.4896 0.00000
|
|
272 8.5459 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.73: real time 0.74
|
|
SETDIJ: cpu time 0.48: real time 0.48
|
|
EDDAV: cpu time 5.89: real time 5.91
|
|
DOS: cpu time 0.00: real time 0.00
|
|
CHARGE: cpu time 1.08: real time 1.07
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 8.19: real time 8.23
|
|
|
|
eigenvalue-minimisations : 416
|
|
total energy-change (2. order) :-0.2987508E-07 ( 0.7843926E-10)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0656126 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16247E-05 rms(broyden)= 0.16237E-05
|
|
rms(prec ) = 0.19056E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8062
|
|
3.2715 2.7624 2.7624 2.7193 2.4265 1.5257 1.2279 1.2279 0.9918 0.9417
|
|
0.9417 0.8751
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.23151712
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.87043466
|
|
PAW double counting = 21628.01129743 -24476.46288576
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.84198519
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82829700 eV
|
|
|
|
energy without entropy = -216.82829700 energy(sigma->0) = -216.82829700
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
E-fermi : 0.1560 XC(G=0): -8.0554 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6485 2.00000
|
|
2 -21.6485 2.00000
|
|
3 -21.6485 2.00000
|
|
4 -21.6469 2.00000
|
|
5 -21.6441 2.00000
|
|
6 -21.6441 2.00000
|
|
7 -21.6441 2.00000
|
|
8 -21.6437 2.00000
|
|
9 -21.6437 2.00000
|
|
10 -21.6437 2.00000
|
|
11 -21.6437 2.00000
|
|
12 -21.6437 2.00000
|
|
13 -21.6437 2.00000
|
|
14 -21.6420 2.00000
|
|
15 -21.6420 2.00000
|
|
16 -21.6420 2.00000
|
|
17 -21.6411 2.00000
|
|
18 -21.6411 2.00000
|
|
19 -21.6411 2.00000
|
|
20 -21.6411 2.00000
|
|
21 -21.6411 2.00000
|
|
22 -21.6411 2.00000
|
|
23 -21.6409 2.00000
|
|
24 -21.6409 2.00000
|
|
25 -21.6409 2.00000
|
|
26 -21.6404 2.00000
|
|
27 -21.6404 2.00000
|
|
28 -21.6404 2.00000
|
|
29 -21.6356 2.00000
|
|
30 -21.6356 2.00000
|
|
31 -21.6356 2.00000
|
|
32 -21.6356 2.00000
|
|
33 -21.6356 2.00000
|
|
34 -21.6356 2.00000
|
|
35 -21.6350 2.00000
|
|
36 -21.6350 2.00000
|
|
37 -21.6350 2.00000
|
|
38 -21.6345 2.00000
|
|
39 -21.6345 2.00000
|
|
40 -21.6345 2.00000
|
|
41 -21.6334 2.00000
|
|
42 -21.6334 2.00000
|
|
43 -21.6334 2.00000
|
|
44 -21.6317 2.00000
|
|
45 -21.6317 2.00000
|
|
46 -21.6317 2.00000
|
|
47 -21.6317 2.00000
|
|
48 -21.6317 2.00000
|
|
49 -21.6317 2.00000
|
|
50 -21.6314 2.00000
|
|
51 -21.6314 2.00000
|
|
52 -21.6314 2.00000
|
|
53 -21.6313 2.00000
|
|
54 -21.6313 2.00000
|
|
55 -21.6313 2.00000
|
|
56 -21.6313 2.00000
|
|
57 -21.6313 2.00000
|
|
58 -21.6313 2.00000
|
|
59 -21.6300 2.00000
|
|
60 -21.6300 2.00000
|
|
61 -21.6300 2.00000
|
|
62 -21.6295 2.00000
|
|
63 -21.6295 2.00000
|
|
64 -21.6295 2.00000
|
|
65 -21.6287 2.00000
|
|
66 -21.6287 2.00000
|
|
67 -21.6287 2.00000
|
|
68 -21.6287 2.00000
|
|
69 -21.6286 2.00000
|
|
70 -21.6286 2.00000
|
|
71 -21.6286 2.00000
|
|
72 -21.6284 2.00000
|
|
73 -21.6284 2.00000
|
|
74 -21.6284 2.00000
|
|
75 -21.6281 2.00000
|
|
76 -21.6281 2.00000
|
|
77 -21.6281 2.00000
|
|
78 -21.6281 2.00000
|
|
79 -21.6281 2.00000
|
|
80 -21.6281 2.00000
|
|
81 -21.6276 2.00000
|
|
82 -21.6276 2.00000
|
|
83 -21.6276 2.00000
|
|
84 -21.6270 2.00000
|
|
85 -21.6270 2.00000
|
|
86 -21.6270 2.00000
|
|
87 -21.6265 2.00000
|
|
88 -21.6265 2.00000
|
|
89 -21.6265 2.00000
|
|
90 -21.6265 2.00000
|
|
91 -21.6265 2.00000
|
|
92 -21.6258 2.00000
|
|
93 -21.6258 2.00000
|
|
94 -21.6258 2.00000
|
|
95 -21.6252 2.00000
|
|
96 -21.6252 2.00000
|
|
97 -13.3340 2.00000
|
|
98 -13.2370 2.00000
|
|
99 -13.2370 2.00000
|
|
100 -13.2370 2.00000
|
|
101 -13.1632 2.00000
|
|
102 -13.1632 2.00000
|
|
103 -13.1632 2.00000
|
|
104 -13.1142 2.00000
|
|
105 -13.1099 2.00000
|
|
106 -13.1099 2.00000
|
|
107 -13.1099 2.00000
|
|
108 -13.0718 2.00000
|
|
109 -13.0718 2.00000
|
|
110 -13.0718 2.00000
|
|
111 -13.0718 2.00000
|
|
112 -13.0718 2.00000
|
|
113 -13.0718 2.00000
|
|
114 -13.0602 2.00000
|
|
115 -13.0602 2.00000
|
|
116 -13.0602 2.00000
|
|
117 -13.0333 2.00000
|
|
118 -13.0333 2.00000
|
|
119 -13.0333 2.00000
|
|
120 -13.0282 2.00000
|
|
121 -13.0282 2.00000
|
|
122 -13.0282 2.00000
|
|
123 -13.0172 2.00000
|
|
124 -13.0172 2.00000
|
|
125 -13.0172 2.00000
|
|
126 -13.0172 2.00000
|
|
127 -13.0172 2.00000
|
|
128 -13.0172 2.00000
|
|
129 -2.5060 2.00000
|
|
130 -2.5060 2.00000
|
|
131 -2.5060 2.00000
|
|
132 -2.4017 2.00000
|
|
133 -2.2803 2.00000
|
|
134 -2.2803 2.00000
|
|
135 -2.2803 2.00000
|
|
136 -2.2524 2.00000
|
|
137 -2.2524 2.00000
|
|
138 -2.2524 2.00000
|
|
139 -2.2432 2.00000
|
|
140 -2.2432 2.00000
|
|
141 -2.2432 2.00000
|
|
142 -2.2432 2.00000
|
|
143 -2.2432 2.00000
|
|
144 -2.2432 2.00000
|
|
145 -2.1350 2.00000
|
|
146 -2.1350 2.00000
|
|
147 -2.1350 2.00000
|
|
148 -2.1350 2.00000
|
|
149 -2.1350 2.00000
|
|
150 -2.1350 2.00000
|
|
151 -2.0994 2.00000
|
|
152 -2.0994 2.00000
|
|
153 -2.0994 2.00000
|
|
154 -2.0399 2.00000
|
|
155 -2.0399 2.00000
|
|
156 -2.0399 2.00000
|
|
157 -1.7295 2.00000
|
|
158 -1.7295 2.00000
|
|
159 -1.7295 2.00000
|
|
160 -1.7295 2.00000
|
|
161 -1.7295 2.00000
|
|
162 -1.7295 2.00000
|
|
163 -1.6741 2.00000
|
|
164 -1.6741 2.00000
|
|
165 -1.6741 2.00000
|
|
166 -1.6556 2.00000
|
|
167 -1.6556 2.00000
|
|
168 -1.6556 2.00000
|
|
169 -1.4663 2.00000
|
|
170 -1.4663 2.00000
|
|
171 -1.4663 2.00000
|
|
172 -1.4246 2.00000
|
|
173 -1.4246 2.00000
|
|
174 -1.4246 2.00000
|
|
175 -1.4246 2.00000
|
|
176 -1.4246 2.00000
|
|
177 -1.4246 2.00000
|
|
178 -1.3290 2.00000
|
|
179 -1.3290 2.00000
|
|
180 -1.3290 2.00000
|
|
181 -1.3290 2.00000
|
|
182 -1.3290 2.00000
|
|
183 -1.3290 2.00000
|
|
184 -1.2983 2.00000
|
|
185 -1.2983 2.00000
|
|
186 -1.2983 2.00000
|
|
187 -1.2412 2.00000
|
|
188 -1.2412 2.00000
|
|
189 -1.2412 2.00000
|
|
190 -1.1982 2.00000
|
|
191 -1.1982 2.00000
|
|
192 -1.1982 2.00000
|
|
193 -1.1655 2.00000
|
|
194 -1.1655 2.00000
|
|
195 -1.1655 2.00000
|
|
196 -1.1458 2.00000
|
|
197 -1.1458 2.00000
|
|
198 -1.1458 2.00000
|
|
199 -1.1313 2.00000
|
|
200 -1.1313 2.00000
|
|
201 -1.1313 2.00000
|
|
202 -1.1265 2.00000
|
|
203 -1.1129 2.00000
|
|
204 -1.1129 2.00000
|
|
205 -1.1129 2.00000
|
|
206 -1.1129 2.00000
|
|
207 -1.1129 2.00000
|
|
208 -1.1129 2.00000
|
|
209 -1.0723 2.00000
|
|
210 -1.0723 2.00000
|
|
211 -1.0723 2.00000
|
|
212 -0.9875 2.00000
|
|
213 -0.9875 2.00000
|
|
214 -0.9644 2.00000
|
|
215 -0.9644 2.00000
|
|
216 -0.9644 2.00000
|
|
217 -0.9547 2.00000
|
|
218 -0.9547 2.00000
|
|
219 -0.9547 2.00000
|
|
220 -0.9268 2.00000
|
|
221 -0.9268 2.00000
|
|
222 -0.9268 2.00000
|
|
223 -0.8110 2.00000
|
|
224 -0.8110 2.00000
|
|
225 4.7125 0.00000
|
|
226 5.6965 0.00000
|
|
227 5.6965 0.00000
|
|
228 5.6965 0.00000
|
|
229 6.3222 0.00000
|
|
230 6.3222 0.00000
|
|
231 6.3222 0.00000
|
|
232 6.3230 0.00000
|
|
233 6.8206 0.00000
|
|
234 6.8206 0.00000
|
|
235 6.8206 0.00000
|
|
236 6.8268 0.00000
|
|
237 6.8268 0.00000
|
|
238 6.8268 0.00000
|
|
239 6.9656 0.00000
|
|
240 6.9656 0.00000
|
|
241 6.9656 0.00000
|
|
242 7.2831 0.00000
|
|
243 7.2831 0.00000
|
|
244 7.2831 0.00000
|
|
245 7.2831 0.00000
|
|
246 7.2831 0.00000
|
|
247 7.2831 0.00000
|
|
248 7.6337 0.00000
|
|
249 7.6337 0.00000
|
|
250 7.6337 0.00000
|
|
251 7.6343 0.00000
|
|
252 7.6343 0.00000
|
|
253 7.6343 0.00000
|
|
254 7.7208 0.00000
|
|
255 7.7208 0.00000
|
|
256 7.7208 0.00000
|
|
257 7.7208 0.00000
|
|
258 7.7208 0.00000
|
|
259 7.7208 0.00000
|
|
260 8.1033 0.00000
|
|
261 8.1033 0.00000
|
|
262 8.1033 0.00000
|
|
263 8.3057 0.00000
|
|
264 8.3069 0.00000
|
|
265 8.3072 0.00000
|
|
266 8.3081 0.00000
|
|
267 8.3084 0.00000
|
|
268 8.3094 0.00000
|
|
269 8.4287 0.00000
|
|
270 8.4337 0.00000
|
|
271 8.4650 0.00000
|
|
272 8.5181 0.00000
|
|
|
|
|
|
----------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.71: real time 0.72
|
|
SETDIJ: cpu time 0.48: real time 0.48
|
|
EDDAV: cpu time 5.74: real time 5.77
|
|
DOS: cpu time 0.01: real time 0.00
|
|
--------------------------------------------
|
|
LOOP: cpu time 6.94: real time 6.98
|
|
|
|
eigenvalue-minimisations : 400
|
|
total energy-change (2. order) :-0.5638867E-08 ( 0.2252840E-09)
|
|
number of electron 447.9999924 magnetization
|
|
augmentation part 113.0656126 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 668.86209959
|
|
Ewald energy TEWEN = -22516.54734859
|
|
-1/2 Hartree DENC = -9309.23118947
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 1452.87041272
|
|
PAW double counting = 21628.01134498 -24476.46262861
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -5287.84259561
|
|
atomic energy EATOM = 37623.51160799
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.82829701 eV
|
|
|
|
energy without entropy = -216.82829700 energy(sigma->0) = -216.82829700
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9254 0.9406
|
|
(the norm of the test charge is 1.0000)
|
|
1 -55.2512 2 -55.2512 3 -55.2512 4 -55.2512 5 -55.2512
|
|
6 -55.2512 7 -55.2512 8 -55.2512 9 -55.2512 10 -55.2512
|
|
11 -55.2512 12 -55.2512 13 -55.2512 14 -55.2512 15 -55.2512
|
|
16 -55.2512 17 -55.2512 18 -55.2512 19 -55.2512 20 -55.2512
|
|
21 -55.2512 22 -55.2512 23 -55.2512 24 -55.2512 25 -55.2512
|
|
26 -55.2512 27 -55.2512 28 -55.2512 29 -55.2512 30 -55.2512
|
|
31 -55.2512 32 -55.2512 33 -93.5723 34 -93.5723 35 -93.5723
|
|
36 -93.5723 37 -93.5723 38 -93.5723 39 -93.5723 40 -93.5723
|
|
41 -93.5723 42 -93.5723 43 -93.5723 44 -93.5723 45 -93.5723
|
|
46 -93.5723 47 -93.5723 48 -93.5723 49 -93.5723 50 -93.5723
|
|
51 -93.5723 52 -93.5723 53 -93.5723 54 -93.5723 55 -93.5723
|
|
56 -93.5723 57 -93.5723 58 -93.5723 59 -93.5723 60 -93.5723
|
|
61 -93.5723 62 -93.5723 63 -93.5723 64 -93.5723
|
|
|
|
|
|
|
|
E-fermi : 0.1379 XC(G=0): -8.0554 alpha+bet : -7.9814
|
|
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -21.6485 2.00000
|
|
2 -21.6485 2.00000
|
|
3 -21.6485 2.00000
|
|
4 -21.6469 2.00000
|
|
5 -21.6441 2.00000
|
|
6 -21.6441 2.00000
|
|
7 -21.6441 2.00000
|
|
8 -21.6438 2.00000
|
|
9 -21.6438 2.00000
|
|
10 -21.6438 2.00000
|
|
11 -21.6438 2.00000
|
|
12 -21.6438 2.00000
|
|
13 -21.6438 2.00000
|
|
14 -21.6420 2.00000
|
|
15 -21.6420 2.00000
|
|
16 -21.6420 2.00000
|
|
17 -21.6411 2.00000
|
|
18 -21.6411 2.00000
|
|
19 -21.6411 2.00000
|
|
20 -21.6411 2.00000
|
|
21 -21.6411 2.00000
|
|
22 -21.6411 2.00000
|
|
23 -21.6409 2.00000
|
|
24 -21.6409 2.00000
|
|
25 -21.6409 2.00000
|
|
26 -21.6404 2.00000
|
|
27 -21.6404 2.00000
|
|
28 -21.6404 2.00000
|
|
29 -21.6356 2.00000
|
|
30 -21.6356 2.00000
|
|
31 -21.6356 2.00000
|
|
32 -21.6356 2.00000
|
|
33 -21.6356 2.00000
|
|
34 -21.6356 2.00000
|
|
35 -21.6350 2.00000
|
|
36 -21.6350 2.00000
|
|
37 -21.6350 2.00000
|
|
38 -21.6345 2.00000
|
|
39 -21.6345 2.00000
|
|
40 -21.6345 2.00000
|
|
41 -21.6334 2.00000
|
|
42 -21.6334 2.00000
|
|
43 -21.6334 2.00000
|
|
44 -21.6317 2.00000
|
|
45 -21.6317 2.00000
|
|
46 -21.6317 2.00000
|
|
47 -21.6317 2.00000
|
|
48 -21.6317 2.00000
|
|
49 -21.6317 2.00000
|
|
50 -21.6314 2.00000
|
|
51 -21.6314 2.00000
|
|
52 -21.6314 2.00000
|
|
53 -21.6313 2.00000
|
|
54 -21.6313 2.00000
|
|
55 -21.6313 2.00000
|
|
56 -21.6313 2.00000
|
|
57 -21.6313 2.00000
|
|
58 -21.6313 2.00000
|
|
59 -21.6300 2.00000
|
|
60 -21.6300 2.00000
|
|
61 -21.6300 2.00000
|
|
62 -21.6295 2.00000
|
|
63 -21.6295 2.00000
|
|
64 -21.6295 2.00000
|
|
65 -21.6287 2.00000
|
|
66 -21.6287 2.00000
|
|
67 -21.6287 2.00000
|
|
68 -21.6287 2.00000
|
|
69 -21.6286 2.00000
|
|
70 -21.6286 2.00000
|
|
71 -21.6286 2.00000
|
|
72 -21.6284 2.00000
|
|
73 -21.6284 2.00000
|
|
74 -21.6284 2.00000
|
|
75 -21.6281 2.00000
|
|
76 -21.6281 2.00000
|
|
77 -21.6281 2.00000
|
|
78 -21.6281 2.00000
|
|
79 -21.6281 2.00000
|
|
80 -21.6281 2.00000
|
|
81 -21.6276 2.00000
|
|
82 -21.6276 2.00000
|
|
83 -21.6276 2.00000
|
|
84 -21.6270 2.00000
|
|
85 -21.6270 2.00000
|
|
86 -21.6270 2.00000
|
|
87 -21.6265 2.00000
|
|
88 -21.6265 2.00000
|
|
89 -21.6265 2.00000
|
|
90 -21.6265 2.00000
|
|
91 -21.6265 2.00000
|
|
92 -21.6258 2.00000
|
|
93 -21.6258 2.00000
|
|
94 -21.6258 2.00000
|
|
95 -21.6252 2.00000
|
|
96 -21.6252 2.00000
|
|
97 -13.3340 2.00000
|
|
98 -13.2370 2.00000
|
|
99 -13.2370 2.00000
|
|
100 -13.2370 2.00000
|
|
101 -13.1632 2.00000
|
|
102 -13.1632 2.00000
|
|
103 -13.1632 2.00000
|
|
104 -13.1142 2.00000
|
|
105 -13.1099 2.00000
|
|
106 -13.1099 2.00000
|
|
107 -13.1099 2.00000
|
|
108 -13.0718 2.00000
|
|
109 -13.0718 2.00000
|
|
110 -13.0718 2.00000
|
|
111 -13.0718 2.00000
|
|
112 -13.0718 2.00000
|
|
113 -13.0718 2.00000
|
|
114 -13.0602 2.00000
|
|
115 -13.0602 2.00000
|
|
116 -13.0602 2.00000
|
|
117 -13.0333 2.00000
|
|
118 -13.0333 2.00000
|
|
119 -13.0333 2.00000
|
|
120 -13.0281 2.00000
|
|
121 -13.0281 2.00000
|
|
122 -13.0281 2.00000
|
|
123 -13.0172 2.00000
|
|
124 -13.0172 2.00000
|
|
125 -13.0172 2.00000
|
|
126 -13.0172 2.00000
|
|
127 -13.0172 2.00000
|
|
128 -13.0172 2.00000
|
|
129 -2.5060 2.00000
|
|
130 -2.5060 2.00000
|
|
131 -2.5060 2.00000
|
|
132 -2.4017 2.00000
|
|
133 -2.2803 2.00000
|
|
134 -2.2803 2.00000
|
|
135 -2.2803 2.00000
|
|
136 -2.2524 2.00000
|
|
137 -2.2524 2.00000
|
|
138 -2.2524 2.00000
|
|
139 -2.2432 2.00000
|
|
140 -2.2432 2.00000
|
|
141 -2.2432 2.00000
|
|
142 -2.2432 2.00000
|
|
143 -2.2432 2.00000
|
|
144 -2.2432 2.00000
|
|
145 -2.1350 2.00000
|
|
146 -2.1350 2.00000
|
|
147 -2.1350 2.00000
|
|
148 -2.1350 2.00000
|
|
149 -2.1350 2.00000
|
|
150 -2.1350 2.00000
|
|
151 -2.0994 2.00000
|
|
152 -2.0994 2.00000
|
|
153 -2.0994 2.00000
|
|
154 -2.0399 2.00000
|
|
155 -2.0399 2.00000
|
|
156 -2.0399 2.00000
|
|
157 -1.7295 2.00000
|
|
158 -1.7295 2.00000
|
|
159 -1.7295 2.00000
|
|
160 -1.7295 2.00000
|
|
161 -1.7295 2.00000
|
|
162 -1.7295 2.00000
|
|
163 -1.6741 2.00000
|
|
164 -1.6741 2.00000
|
|
165 -1.6741 2.00000
|
|
166 -1.6556 2.00000
|
|
167 -1.6556 2.00000
|
|
168 -1.6556 2.00000
|
|
169 -1.4663 2.00000
|
|
170 -1.4663 2.00000
|
|
171 -1.4663 2.00000
|
|
172 -1.4246 2.00000
|
|
173 -1.4246 2.00000
|
|
174 -1.4246 2.00000
|
|
175 -1.4246 2.00000
|
|
176 -1.4246 2.00000
|
|
177 -1.4246 2.00000
|
|
178 -1.3290 2.00000
|
|
179 -1.3290 2.00000
|
|
180 -1.3290 2.00000
|
|
181 -1.3290 2.00000
|
|
182 -1.3290 2.00000
|
|
183 -1.3290 2.00000
|
|
184 -1.2983 2.00000
|
|
185 -1.2983 2.00000
|
|
186 -1.2983 2.00000
|
|
187 -1.2412 2.00000
|
|
188 -1.2412 2.00000
|
|
189 -1.2412 2.00000
|
|
190 -1.1982 2.00000
|
|
191 -1.1982 2.00000
|
|
192 -1.1982 2.00000
|
|
193 -1.1655 2.00000
|
|
194 -1.1655 2.00000
|
|
195 -1.1655 2.00000
|
|
196 -1.1458 2.00000
|
|
197 -1.1458 2.00000
|
|
198 -1.1458 2.00000
|
|
199 -1.1313 2.00000
|
|
200 -1.1313 2.00000
|
|
201 -1.1313 2.00000
|
|
202 -1.1265 2.00000
|
|
203 -1.1129 2.00000
|
|
204 -1.1129 2.00000
|
|
205 -1.1129 2.00000
|
|
206 -1.1129 2.00000
|
|
207 -1.1129 2.00000
|
|
208 -1.1129 2.00000
|
|
209 -1.0723 2.00000
|
|
210 -1.0723 2.00000
|
|
211 -1.0723 2.00000
|
|
212 -0.9875 2.00000
|
|
213 -0.9875 2.00000
|
|
214 -0.9644 2.00000
|
|
215 -0.9644 2.00000
|
|
216 -0.9644 2.00000
|
|
217 -0.9547 2.00000
|
|
218 -0.9547 2.00000
|
|
219 -0.9547 2.00000
|
|
220 -0.9268 2.00000
|
|
221 -0.9268 2.00000
|
|
222 -0.9268 2.00000
|
|
223 -0.8110 2.00000
|
|
224 -0.8110 2.00000
|
|
225 4.7125 0.00000
|
|
226 5.6965 0.00000
|
|
227 5.6965 0.00000
|
|
228 5.6965 0.00000
|
|
229 6.3222 0.00000
|
|
230 6.3222 0.00000
|
|
231 6.3222 0.00000
|
|
232 6.3230 0.00000
|
|
233 6.8206 0.00000
|
|
234 6.8206 0.00000
|
|
235 6.8206 0.00000
|
|
236 6.8268 0.00000
|
|
237 6.8268 0.00000
|
|
238 6.8268 0.00000
|
|
239 6.9656 0.00000
|
|
240 6.9656 0.00000
|
|
241 6.9656 0.00000
|
|
242 7.2831 0.00000
|
|
243 7.2831 0.00000
|
|
244 7.2831 0.00000
|
|
245 7.2831 0.00000
|
|
246 7.2831 0.00000
|
|
247 7.2831 0.00000
|
|
248 7.6337 0.00000
|
|
249 7.6337 0.00000
|
|
250 7.6337 0.00000
|
|
251 7.6343 0.00000
|
|
252 7.6343 0.00000
|
|
253 7.6343 0.00000
|
|
254 7.7208 0.00000
|
|
255 7.7208 0.00000
|
|
256 7.7208 0.00000
|
|
257 7.7208 0.00000
|
|
258 7.7208 0.00000
|
|
259 7.7208 0.00000
|
|
260 8.1033 0.00000
|
|
261 8.1033 0.00000
|
|
262 8.1033 0.00000
|
|
263 8.3049 0.00000
|
|
264 8.3059 0.00000
|
|
265 8.3062 0.00000
|
|
266 8.3071 0.00000
|
|
267 8.3074 0.00000
|
|
268 8.3084 0.00000
|
|
269 8.4139 0.00000
|
|
270 8.4180 0.00000
|
|
271 8.4439 0.00000
|
|
272 8.4922 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
-24.951 0.000 0.000 14.285 0.000 0.000 0.000 0.000
|
|
0.000 -24.951 0.000 0.000 14.285 0.000 0.000 0.000
|
|
0.000 0.000 -24.951 0.000 0.000 14.285 0.000 0.000
|
|
14.285 0.000 0.000 -3.410 0.000 0.000 0.000 0.000
|
|
0.000 14.285 0.000 0.000 -3.410 0.000 0.000 0.000
|
|
0.000 0.000 14.285 0.000 0.000 -3.410 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 1.435 -0.015
|
|
0.000 0.000 0.000 0.000 0.000 0.000 -0.015 -0.015
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
1.999 0.000 0.000 0.005 0.000 0.000 0.000 0.000
|
|
0.000 1.999 0.000 0.000 0.005 0.000 0.000 0.000
|
|
0.000 0.000 1.999 0.000 0.000 0.005 0.000 0.000
|
|
0.005 0.000 0.000 0.023 0.000 0.000 0.000 0.000
|
|
0.000 0.005 0.000 0.000 0.023 0.000 0.000 0.000
|
|
0.000 0.000 0.005 0.000 0.000 0.023 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.403 0.144
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.144 0.051
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.04: real time 1.05
|
|
FORLOC: cpu time 0.07: real time 0.08
|
|
FORNL : cpu time 4.49: real time 4.51
|
|
STRESS: cpu time 8.21: real time 8.24
|
|
FORCOR: cpu time 0.69: real time 0.69
|
|
FORHAR: cpu time 0.24: real time 0.24
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 668.86210 668.86210 668.86210
|
|
Ewald -7505.56085 -7505.56085 -7505.56085 0.00000 0.00000 0.00000
|
|
Hartree 3103.07717 3103.07717 3103.07717 0.00000 0.00000 0.00000
|
|
E(xc) -2058.48039 -2058.48039 -2058.48039 0.00000 0.00000 0.00000
|
|
Local -2830.54000 -2830.54000 -2830.54000 0.00000 0.00000 0.00000
|
|
n-local 2061.85035 2061.85035 2061.85035 -0.11575 -0.11576 -0.11576
|
|
augment 1252.31449 1252.31447 1252.31360 -0.00009 -0.00040 -0.00041
|
|
Kinetic 5306.95312 5306.95311 5306.95311 -0.26033 -0.26033 -0.26033
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total -1.52431 -1.52431 -1.52431 0.00000 0.00000 0.00000
|
|
in kB -1.65686 -1.65686 -1.65686 0.00000 0.00000 0.00000
|
|
external pressure = -1.66 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 300.00
|
|
volume of cell : 1473.99
|
|
direct lattice vectors reciprocal lattice vectors
|
|
11.380602952 0.000000000 0.000000000 0.087868807 0.000000000 0.000000000
|
|
0.000000000 11.380602952 0.000000000 0.000000000 0.087868807 0.000000000
|
|
0.000000000 0.000000000 11.380602952 0.000000000 0.000000000 0.087868807
|
|
|
|
length of vectors
|
|
11.380602952 11.380602952 11.380602952 0.087868807 0.087868807 0.087868807
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
0.416E-14 0.145E-13 0.106E-13 -.808E-13 -.646E-14 -.163E-13 -.248E-23 -.126E-22 -.331E-23 -.104E-12 0.111E-12 -.355E-13
|
|
0.474E-12 0.726E-14 0.914E-11 -.772E-13 -.202E-14 -.132E-13 0.786E-23 0.558E-23 0.884E-23 0.547E-13 0.904E-13 -.899E-13
|
|
-.192E-14 0.481E-12 0.201E-14 -.845E-13 -.466E-14 -.611E-14 0.151E-22 0.435E-23 0.282E-23 -.355E-13 -.105E-12 -.420E-13
|
|
0.479E-12 0.462E-12 0.162E-11 -.789E-13 -.127E-13 -.178E-14 -.393E-23 0.246E-23 -.414E-24 -.853E-14 -.806E-13 -.674E-13
|
|
0.301E-14 0.217E-13 0.474E-12 -.836E-13 -.635E-14 0.333E-15 0.108E-22 0.256E-23 -.248E-23 0.279E-13 0.620E-13 0.600E-13
|
|
0.475E-12 0.564E-14 -.165E-11 -.789E-13 -.171E-13 -.111E-15 -.403E-23 -.964E-23 -.910E-23 -.701E-13 0.511E-13 0.111E-12
|
|
0.850E-14 0.474E-12 0.487E-12 -.864E-13 -.744E-14 -.899E-14 0.103E-24 -.476E-23 -.987E-23 0.612E-13 -.663E-13 0.476E-13
|
|
0.469E-12 0.606E-12 0.274E-11 -.805E-13 -.127E-13 -.266E-13 -.114E-22 0.207E-24 0.127E-22 -.108E-12 -.392E-13 0.847E-13
|
|
0.229E-14 0.249E-12 0.251E-12 -.820E-13 -.444E-14 0.678E-15 -.393E-23 0.290E-23 -.703E-23 -.510E-13 -.827E-13 -.290E-12
|
|
0.475E-12 0.398E-12 0.174E-11 -.795E-13 -.124E-13 0.234E-15 0.987E-23 -.512E-23 0.145E-23 -.105E-14 -.326E-13 -.260E-12
|
|
0.152E-14 0.724E-12 0.244E-12 -.856E-13 -.533E-14 -.229E-13 0.858E-23 -.980E-23 0.103E-22 -.183E-13 0.862E-13 -.242E-12
|
|
0.476E-12 -.476E-12 0.127E-11 -.813E-13 -.888E-15 -.263E-13 0.124E-23 0.288E-23 0.723E-23 -.253E-13 0.436E-13 -.222E-12
|
|
-.519E-14 0.259E-12 0.710E-12 -.856E-13 -.722E-14 -.151E-13 0.105E-22 -.207E-24 -.269E-23 -.397E-14 -.864E-13 0.299E-12
|
|
0.483E-12 0.194E-11 -.117E-11 -.813E-13 -.124E-13 -.119E-13 -.879E-24 0.439E-23 -.115E-22 -.465E-13 -.563E-13 0.272E-12
|
|
0.924E-14 0.712E-12 0.717E-12 -.874E-13 -.522E-14 -.484E-14 -.352E-23 0.618E-23 0.124E-23 0.148E-13 0.909E-13 0.267E-12
|
|
0.468E-12 -.375E-11 -.241E-11 -.689E-13 -.178E-14 0.137E-13 -.271E-24 -.677E-23 -.610E-23 -.600E-13 0.680E-13 0.230E-12
|
|
0.233E-12 0.174E-13 -.824E-12 0.533E-14 -.197E-13 0.108E-16 -.227E-23 -.107E-22 0.874E-23 -.523E-13 0.455E-13 -.216E-12
|
|
0.720E-12 0.187E-13 -.624E-11 0.355E-14 0.158E-14 0.108E-16 -.238E-23 -.310E-23 0.719E-23 0.345E-13 0.683E-13 -.333E-12
|
|
0.233E-12 0.474E-12 -.809E-12 0.366E-14 0.139E-14 -.195E-13 0.155E-23 0.103E-23 0.207E-24 -.923E-14 -.313E-13 -.176E-12
|
|
0.720E-12 0.378E-11 -.190E-11 -.111E-15 -.571E-14 -.266E-13 0.414E-24 0.434E-23 -.309E-23 -.201E-13 -.661E-13 -.280E-12
|
|
0.242E-12 0.155E-13 -.644E-12 0.366E-14 -.181E-13 -.162E-13 0.827E-24 0.827E-23 -.160E-23 -.178E-14 0.103E-12 0.225E-12
|
|
0.712E-12 0.313E-13 0.837E-11 0.777E-15 0.324E-14 -.126E-13 0.266E-23 -.724E-23 -.517E-23 -.171E-13 0.115E-12 0.345E-12
|
|
0.232E-12 0.583E-12 -.572E-12 0.200E-14 -.383E-14 -.175E-15 0.292E-23 -.491E-23 0.600E-23 0.254E-13 -.924E-13 0.202E-12
|
|
0.722E-12 0.814E-11 0.584E-11 0.122E-13 -.109E-13 0.140E-13 -.517E-25 0.165E-23 -.248E-23 -.503E-13 -.113E-12 0.290E-12
|
|
0.234E-12 0.243E-12 0.814E-12 0.300E-14 -.400E-14 -.228E-13 -.620E-23 -.439E-23 0.641E-23 -.279E-13 -.562E-13 -.111E-12
|
|
0.719E-12 -.159E-12 0.496E-11 0.233E-14 -.253E-13 -.157E-13 0.848E-23 0.372E-23 0.881E-23 0.227E-14 -.134E-12 -.672E-13
|
|
0.232E-12 0.122E-11 0.589E-12 0.122E-14 -.173E-13 0.110E-13 0.130E-22 -.372E-23 -.352E-23 -.182E-13 0.623E-13 -.495E-13
|
|
0.722E-12 0.510E-11 0.419E-11 0.130E-13 -.102E-13 0.744E-14 -.124E-22 0.000E+00 0.352E-23 -.148E-13 0.132E-12 -.283E-14
|
|
0.229E-12 0.257E-12 0.127E-11 0.122E-14 -.588E-14 0.855E-14 -.827E-24 0.315E-23 -.233E-23 0.257E-14 -.265E-13 0.128E-12
|
|
0.724E-12 0.747E-13 0.173E-11 -.122E-14 -.588E-14 0.144E-14 -.724E-23 -.455E-23 -.269E-23 -.250E-13 -.507E-13 0.714E-13
|
|
0.244E-12 0.715E-12 0.140E-11 -.555E-15 -.120E-13 -.145E-13 -.612E-23 -.105E-22 0.817E-24 0.146E-13 0.290E-13 0.703E-13
|
|
0.710E-12 0.597E-11 0.190E-12 0.112E-13 0.222E-14 -.288E-13 0.516E-23 0.538E-23 -.767E-24 -.405E-13 0.733E-13 0.440E-13
|
|
0.573E-13 -.215E-14 0.112E-12 -.666E-14 0.174E-13 0.166E-13 0.646E-25 -.672E-24 -.527E-24 -.139E-13 -.360E-13 -.222E-12
|
|
0.218E-12 -.171E-11 -.307E-11 -.400E-14 0.322E-14 0.130E-13 -.640E-24 0.727E-24 0.362E-24 0.270E-13 -.932E-13 -.335E-12
|
|
0.668E-13 0.342E-12 0.323E-12 -.311E-14 0.110E-13 0.213E-14 -.228E-24 0.743E-24 -.698E-24 -.111E-14 0.297E-13 -.190E-12
|
|
0.208E-12 0.160E-11 -.102E-10 -.400E-14 0.181E-13 -.121E-13 0.944E-24 0.893E-24 -.427E-24 0.113E-13 0.940E-13 -.300E-12
|
|
0.653E-13 0.248E-12 0.141E-12 -.688E-14 0.109E-13 -.472E-14 0.659E-24 0.336E-24 -.136E-24 0.205E-13 -.580E-13 0.226E-12
|
|
0.210E-12 -.341E-11 0.534E-11 -.377E-14 0.180E-13 -.117E-14 0.136E-24 -.892E-24 0.956E-24 -.128E-13 -.964E-13 0.334E-12
|
|
0.742E-13 0.629E-13 -.131E-13 0.222E-15 0.104E-13 0.239E-13 0.116E-24 0.323E-25 -.297E-24 0.300E-13 0.583E-13 0.190E-12
|
|
0.201E-12 0.635E-12 0.387E-11 -.377E-14 0.175E-13 0.239E-13 -.827E-24 0.911E-24 0.795E-24 -.184E-13 0.979E-13 0.287E-12
|
|
0.601E-13 -.385E-14 0.127E-11 -.666E-14 0.107E-13 -.400E-14 -.517E-25 -.620E-24 0.439E-24 -.237E-13 0.817E-13 -.101E-12
|
|
0.215E-12 0.209E-14 0.379E-11 -.400E-14 0.107E-13 -.147E-13 0.317E-24 -.944E-24 0.310E-24 0.318E-13 0.105E-12 -.516E-13
|
|
0.587E-13 0.147E-12 0.328E-11 -.333E-14 0.180E-13 0.104E-13 0.258E-25 -.233E-24 0.103E-24 0.163E-13 -.850E-13 -.713E-13
|
|
0.216E-12 0.675E-11 0.397E-11 -.222E-15 0.180E-13 0.246E-13 -.775E-25 -.388E-25 -.142E-24 -.740E-14 -.103E-12 -.446E-13
|
|
0.754E-13 -.647E-14 0.343E-11 -.311E-14 0.101E-13 0.182E-13 -.129E-24 0.514E-24 0.446E-24 0.669E-14 0.464E-13 0.985E-13
|
|
0.200E-12 0.157E-14 -.446E-12 -.400E-14 0.101E-13 0.147E-13 0.847E-24 -.801E-24 -.523E-24 0.669E-14 0.628E-13 0.459E-13
|
|
0.590E-13 0.138E-12 0.140E-11 0.222E-15 0.115E-13 0.180E-13 -.397E-24 0.388E-24 -.265E-24 0.406E-13 -.449E-13 0.693E-13
|
|
0.216E-12 0.229E-11 0.861E-12 -.222E-15 0.435E-14 -.104E-13 -.116E-24 0.129E-25 0.840E-25 -.284E-13 -.630E-13 0.415E-13
|
|
-.682E-14 0.646E-13 0.205E-13 0.798E-13 0.222E-14 0.444E-15 0.207E-24 -.155E-24 0.388E-25 -.569E-13 -.109E-12 -.758E-13
|
|
0.144E-12 0.548E-11 0.357E-11 0.834E-13 0.733E-14 -.222E-15 0.452E-25 0.207E-24 0.407E-24 0.469E-13 -.729E-13 -.111E-12
|
|
0.315E-14 0.163E-12 0.225E-13 0.807E-13 0.500E-14 0.298E-13 0.562E-24 0.297E-24 -.310E-24 -.369E-13 0.100E-12 -.287E-13
|
|
0.135E-12 -.122E-11 0.357E-11 0.878E-13 0.140E-13 0.282E-13 0.207E-24 -.372E-24 -.517E-25 0.332E-13 0.697E-13 -.585E-13
|
|
0.184E-14 0.718E-13 0.131E-12 0.792E-13 0.101E-13 0.280E-13 0.879E-24 -.716E-24 0.840E-25 0.497E-13 -.631E-13 0.716E-13
|
|
0.135E-12 0.831E-12 -.326E-12 0.858E-13 -.688E-14 0.144E-13 -.155E-24 0.220E-24 -.101E-23 -.613E-13 -.331E-13 0.115E-12
|
|
0.124E-13 -.354E-13 0.367E-13 0.800E-13 0.121E-13 0.129E-13 0.168E-24 0.102E-23 0.168E-24 0.608E-13 0.574E-13 0.338E-13
|
|
0.125E-12 -.226E-11 -.455E-12 0.903E-13 0.140E-13 -.140E-13 -.711E-25 -.304E-24 0.122E-23 -.782E-13 0.228E-13 0.642E-13
|
|
0.281E-14 0.462E-14 0.830E-13 0.800E-13 -.182E-14 0.276E-13 0.646E-24 0.517E-24 -.905E-25 -.461E-13 0.509E-13 -.294E-12
|
|
0.135E-12 -.461E-14 0.461E-11 0.836E-13 0.717E-14 0.282E-13 0.388E-24 -.427E-24 0.969E-25 0.339E-13 0.348E-13 -.259E-12
|
|
0.256E-14 0.103E-12 0.860E-13 0.847E-13 0.167E-13 -.160E-13 0.116E-24 0.653E-24 -.129E-24 0.149E-13 -.573E-13 -.242E-12
|
|
0.135E-12 0.152E-11 -.105E-12 0.878E-13 0.773E-14 -.144E-13 -.103E-24 0.775E-25 -.459E-24 -.264E-13 -.367E-13 -.222E-12
|
|
0.308E-14 0.551E-14 0.192E-12 0.827E-13 0.107E-13 -.134E-13 -.139E-24 -.129E-24 0.866E-24 0.402E-14 0.956E-13 0.290E-12
|
|
0.135E-12 -.159E-14 -.198E-11 0.863E-13 0.642E-14 0.110E-15 0.162E-26 -.517E-24 -.775E-24 -.130E-13 0.889E-13 0.268E-12
|
|
0.264E-14 0.839E-14 -.100E-13 0.838E-13 0.176E-14 0.301E-13 0.305E-24 0.116E-23 -.271E-24 0.405E-13 -.103E-12 0.248E-12
|
|
0.135E-12 -.302E-12 -.274E-11 0.905E-13 0.698E-14 0.285E-13 0.394E-24 0.580E-24 0.775E-25 -.528E-13 -.931E-13 0.223E-12
|
|
-----------------------------------------------------------------------------------------------
|
|
0.148E-10 0.401E-10 0.533E-10 0.522E-13 0.639E-13 0.350E-13 0.352E-22 -.366E-22 0.126E-22 -.574E-12 0.599E-13 0.262E-12
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
|
|
5.69030 0.00000 0.00000 0.000000 0.000000 0.000000
|
|
0.00000 5.69030 0.00000 0.000000 0.000000 0.000000
|
|
5.69030 5.69030 0.00000 0.000000 0.000000 0.000000
|
|
0.00000 0.00000 5.69030 0.000000 0.000000 0.000000
|
|
5.69030 0.00000 5.69030 0.000000 0.000000 0.000000
|
|
0.00000 5.69030 5.69030 0.000000 0.000000 0.000000
|
|
5.69030 5.69030 5.69030 0.000000 0.000000 0.000000
|
|
0.00000 2.84515 2.84515 0.000000 0.000000 0.000000
|
|
5.69030 2.84515 2.84515 0.000000 0.000000 0.000000
|
|
0.00000 8.53545 2.84515 0.000000 0.000000 0.000000
|
|
5.69030 8.53545 2.84515 0.000000 0.000000 0.000000
|
|
0.00000 2.84515 8.53545 0.000000 0.000000 0.000000
|
|
5.69030 2.84515 8.53545 0.000000 0.000000 0.000000
|
|
0.00000 8.53545 8.53545 0.000000 0.000000 0.000000
|
|
5.69030 8.53545 8.53545 0.000000 0.000000 0.000000
|
|
2.84515 0.00000 2.84515 0.000000 0.000000 0.000000
|
|
8.53545 0.00000 2.84515 0.000000 0.000000 0.000000
|
|
2.84515 5.69030 2.84515 0.000000 0.000000 0.000000
|
|
8.53545 5.69030 2.84515 0.000000 0.000000 0.000000
|
|
2.84515 0.00000 8.53545 0.000000 0.000000 0.000000
|
|
8.53545 0.00000 8.53545 0.000000 0.000000 0.000000
|
|
2.84515 5.69030 8.53545 0.000000 0.000000 0.000000
|
|
8.53545 5.69030 8.53545 0.000000 0.000000 0.000000
|
|
2.84515 2.84515 0.00000 0.000000 0.000000 0.000000
|
|
8.53545 2.84515 0.00000 0.000000 0.000000 0.000000
|
|
2.84515 8.53545 0.00000 0.000000 0.000000 0.000000
|
|
8.53545 8.53545 0.00000 0.000000 0.000000 0.000000
|
|
2.84515 2.84515 5.69030 0.000000 0.000000 0.000000
|
|
8.53545 2.84515 5.69030 0.000000 0.000000 0.000000
|
|
2.84515 8.53545 5.69030 0.000000 0.000000 0.000000
|
|
8.53545 8.53545 5.69030 0.000000 0.000000 0.000000
|
|
2.84515 2.84515 2.84515 0.000000 0.000000 0.000000
|
|
8.53545 2.84515 2.84515 0.000000 0.000000 0.000000
|
|
2.84515 8.53545 2.84515 0.000000 0.000000 0.000000
|
|
8.53545 8.53545 2.84515 0.000000 0.000000 0.000000
|
|
2.84515 2.84515 8.53545 0.000000 0.000000 0.000000
|
|
8.53545 2.84515 8.53545 0.000000 0.000000 0.000000
|
|
2.84515 8.53545 8.53545 0.000000 0.000000 0.000000
|
|
8.53545 8.53545 8.53545 0.000000 0.000000 0.000000
|
|
2.84515 0.00000 0.00000 0.000000 0.000000 0.000000
|
|
8.53545 0.00000 0.00000 0.000000 0.000000 0.000000
|
|
2.84515 5.69030 0.00000 0.000000 0.000000 0.000000
|
|
8.53545 5.69030 0.00000 0.000000 0.000000 0.000000
|
|
2.84515 0.00000 5.69030 0.000000 0.000000 0.000000
|
|
8.53545 0.00000 5.69030 0.000000 0.000000 0.000000
|
|
2.84515 5.69030 5.69030 0.000000 0.000000 0.000000
|
|
8.53545 5.69030 5.69030 0.000000 0.000000 0.000000
|
|
0.00000 2.84515 0.00000 0.000000 0.000000 0.000000
|
|
5.69030 2.84515 0.00000 0.000000 0.000000 0.000000
|
|
0.00000 8.53545 0.00000 0.000000 0.000000 0.000000
|
|
5.69030 8.53545 0.00000 0.000000 0.000000 0.000000
|
|
0.00000 2.84515 5.69030 0.000000 0.000000 0.000000
|
|
5.69030 2.84515 5.69030 0.000000 0.000000 0.000000
|
|
0.00000 8.53545 5.69030 0.000000 0.000000 0.000000
|
|
5.69030 8.53545 5.69030 0.000000 0.000000 0.000000
|
|
0.00000 0.00000 2.84515 0.000000 0.000000 0.000000
|
|
5.69030 0.00000 2.84515 0.000000 0.000000 0.000000
|
|
0.00000 5.69030 2.84515 0.000000 0.000000 0.000000
|
|
5.69030 5.69030 2.84515 0.000000 0.000000 0.000000
|
|
0.00000 0.00000 8.53545 0.000000 0.000000 0.000000
|
|
5.69030 0.00000 8.53545 0.000000 0.000000 0.000000
|
|
0.00000 5.69030 8.53545 0.000000 0.000000 0.000000
|
|
5.69030 5.69030 8.53545 0.000000 0.000000 0.000000
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 0.000000 0.000000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -216.828297 eV
|
|
|
|
energy without entropy= -216.828297 energy(sigma->0) = -216.828297
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 1.20: real time 1.21
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
Found 2 degrees of freedom:
|
|
----------------------------------------------
|
|
|
|
directions for atom 1: x
|
|
directions for atom 33: x
|
|
Linear response reoptimize wavefunctions
|
|
Linear response:
|
|
Degrees of freedom DOF = 2
|
|
Linear response progress:
|
|
Degree of freedom: 1/ 2
|
|
LATTYP: Found a simple cubic cell.
|
|
ALAT = 11.3806029524
|
|
|
|
Lattice vectors:
|
|
|
|
A1 = ( 11.3806029524, 0.0000000000, 0.0000000000)
|
|
A2 = ( 0.0000000000, 11.3806029524, 0.0000000000)
|
|
A3 = ( 0.0000000000, 0.0000000000, 11.3806029524)
|
|
Subroutine PRICEL returns following result:
|
|
|
|
LATTYP: Found a face centered cubic cell.
|
|
ALAT = 5.6903014762
|
|
|
|
Lattice vectors:
|
|
|
|
A1 = ( 2.8451507381, 2.8451507381, 0.0000000000)
|
|
A2 = ( 2.8451507381, 0.0000000000, -2.8451507381)
|
|
A3 = ( 0.0000000000, 2.8451507381, -2.8451507381)
|
|
|
|
32 primitive cells build up your supercell.
|
|
|
|
|
|
Analysis of symmetry for initial positions (statically):
|
|
|
|
Routine SETGRP: Setting up the symmetry group for a
|
|
simple cubic supercell.
|
|
|
|
|
|
Subroutine GETGRP returns: Found 48 space group operations
|
|
(whereof 48 operations were pure point group operations)
|
|
out of a pool of 48 trial point group operations.
|
|
|
|
|
|
The static configuration has the point symmetry O_h .
|
|
|
|
Analysis of symmetry for dynamics (positions and initial velocities):
|
|
|
|
Subroutine DYNSYM returns: Found 8 space group operations
|
|
(whereof 8 operations were pure point group operations)
|
|
out of a pool of 48 trial space group operations
|
|
(whereof 48 operations were pure point group operations)
|
|
and found also 1 'primitive' translations
|
|
|
|
|
|
The dynamic configuration has the point symmetry C_4v.
|
|
|
|
|
|
----------------------------------------- Iteration 4( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.59: real time 2.60
|
|
HAMIL1: cpu time 1.04: real time 1.04
|
|
LRDIAG: cpu time 1.58: real time 1.59
|
|
LRDIIS: cpu time 3.54: real time 3.55
|
|
LRDIAG: cpu time 1.50: real time 1.51
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.25: real time 10.29
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00555251
|
|
-V(xc)+E(xc) XCENC = 0.00733194
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13119705
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.12941762 eV
|
|
|
|
energy without entropy = -0.12941762
|
|
|
|
|
|
----------------------------------------- Iteration 4( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.57: real time 2.59
|
|
HAMIL1: cpu time 1.06: real time 1.05
|
|
LRDIAG: cpu time 1.58: real time 1.59
|
|
LRDIIS: cpu time 4.74: real time 4.75
|
|
LRDIAG: cpu time 1.51: real time 1.51
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 13.43: real time 13.48
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20125E+00 rms(broyden)= 0.19943E+00
|
|
rms(prec ) = 0.23736E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00555251
|
|
-V(xc)+E(xc) XCENC = 0.00733194
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13884245
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13706303 eV
|
|
|
|
energy without entropy = -0.13706303
|
|
|
|
|
|
----------------------------------------- Iteration 4( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 1.03: real time 1.04
|
|
LRDIAG: cpu time 1.60: real time 1.59
|
|
LRDIIS: cpu time 5.59: real time 5.62
|
|
LRDIAG: cpu time 1.48: real time 1.48
|
|
MIXING: cpu time 0.02: real time 0.02
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.23: real time 14.29
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55673E-01 rms(broyden)= 0.55204E-01
|
|
rms(prec ) = 0.84582E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 0.9194
|
|
0.9194
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00550204
|
|
-V(xc)+E(xc) XCENC = 0.00724351
|
|
PAW double counting = 0.00000328 -0.00000379
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13909469
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13735373 eV
|
|
|
|
energy without entropy = -0.13735373
|
|
|
|
|
|
----------------------------------------- Iteration 4( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 1.03: real time 1.03
|
|
LRDIAG: cpu time 1.60: real time 1.60
|
|
LRDIIS: cpu time 6.46: real time 6.49
|
|
LRDIAG: cpu time 1.48: real time 1.48
|
|
MIXING: cpu time 0.01: real time 0.02
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.12: real time 15.17
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37611E-01 rms(broyden)= 0.37559E-01
|
|
rms(prec ) = 0.58123E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4179
|
|
1.1598 1.6760
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00549998
|
|
-V(xc)+E(xc) XCENC = 0.00724932
|
|
PAW double counting = 0.00000265 -0.00000309
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13909415
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13734526 eV
|
|
|
|
energy without entropy = -0.13734526
|
|
|
|
|
|
----------------------------------------- Iteration 4( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 1.03: real time 1.04
|
|
LRDIAG: cpu time 1.60: real time 1.59
|
|
LRDIIS: cpu time 6.48: real time 6.51
|
|
LRDIAG: cpu time 1.48: real time 1.48
|
|
MIXING: cpu time 0.02: real time 0.02
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.12: real time 15.19
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11702E-01 rms(broyden)= 0.11697E-01
|
|
rms(prec ) = 0.25448E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6803
|
|
2.7581 1.1414 1.1414
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00547922
|
|
-V(xc)+E(xc) XCENC = 0.00726014
|
|
PAW double counting = 0.00000418 -0.00000430
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13911481
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13733401 eV
|
|
|
|
energy without entropy = -0.13733401
|
|
|
|
|
|
----------------------------------------- Iteration 4( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.59: real time 2.59
|
|
HAMIL1: cpu time 1.01: real time 1.02
|
|
LRDIAG: cpu time 1.60: real time 1.60
|
|
LRDIIS: cpu time 6.66: real time 6.70
|
|
LRDIAG: cpu time 1.47: real time 1.48
|
|
MIXING: cpu time 0.02: real time 0.02
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.31: real time 15.37
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.93143E-02 rms(broyden)= 0.93132E-02
|
|
rms(prec ) = 0.12244E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0253
|
|
3.6590 2.2875 1.0154 1.1394
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00545122
|
|
-V(xc)+E(xc) XCENC = 0.00726255
|
|
PAW double counting = 0.00000776 -0.00000770
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13914457
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13733318 eV
|
|
|
|
energy without entropy = -0.13733318
|
|
|
|
|
|
----------------------------------------- Iteration 4( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.60
|
|
HAMIL1: cpu time 1.04: real time 1.04
|
|
LRDIAG: cpu time 1.58: real time 1.60
|
|
LRDIIS: cpu time 7.35: real time 7.38
|
|
LRDIAG: cpu time 1.48: real time 1.48
|
|
MIXING: cpu time 0.02: real time 0.02
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.99: real time 16.05
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.29271E-02 rms(broyden)= 0.29237E-02
|
|
rms(prec ) = 0.40393E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9972
|
|
3.6253 2.1252 2.1252 0.9619 1.1487
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00543271
|
|
-V(xc)+E(xc) XCENC = 0.00725258
|
|
PAW double counting = 0.00000860 -0.00000869
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13916516
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13734538 eV
|
|
|
|
energy without entropy = -0.13734538
|
|
|
|
|
|
----------------------------------------- Iteration 4( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.57: real time 2.59
|
|
HAMIL1: cpu time 1.05: real time 1.05
|
|
LRDIAG: cpu time 1.60: real time 1.60
|
|
LRDIIS: cpu time 7.41: real time 7.44
|
|
LRDIAG: cpu time 1.47: real time 1.48
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.05: real time 16.12
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.89927E-03 rms(broyden)= 0.89876E-03
|
|
rms(prec ) = 0.15566E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9116
|
|
4.0629 2.5342 0.9758 1.1140 1.3912 1.3912
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00543488
|
|
-V(xc)+E(xc) XCENC = 0.00725413
|
|
PAW double counting = 0.00000873 -0.00000879
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13916159
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13734241 eV
|
|
|
|
energy without entropy = -0.13734241
|
|
|
|
|
|
----------------------------------------- Iteration 4( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 1.04: real time 1.05
|
|
LRDIAG: cpu time 1.59: real time 1.60
|
|
LRDIIS: cpu time 7.58: real time 7.61
|
|
LRDIAG: cpu time 1.48: real time 1.48
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.22: real time 16.29
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.71749E-03 rms(broyden)= 0.71693E-03
|
|
rms(prec ) = 0.10654E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8051
|
|
4.2119 2.5310 1.6105 0.9168 1.2280 1.0689 1.0689
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00543345
|
|
-V(xc)+E(xc) XCENC = 0.00725353
|
|
PAW double counting = 0.00000870 -0.00000878
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13916287
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13734286 eV
|
|
|
|
energy without entropy = -0.13734286
|
|
|
|
|
|
----------------------------------------- Iteration 4( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.57: real time 2.58
|
|
HAMIL1: cpu time 1.02: real time 1.02
|
|
LRDIAG: cpu time 1.59: real time 1.60
|
|
LRDIIS: cpu time 7.35: real time 7.38
|
|
LRDIAG: cpu time 1.47: real time 1.48
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.96: real time 16.02
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.39850E-03 rms(broyden)= 0.39794E-03
|
|
rms(prec ) = 0.58343E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8789
|
|
4.3390 3.0133 2.3751 1.4635 1.1842 0.9747 0.9747 0.7064
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00543456
|
|
-V(xc)+E(xc) XCENC = 0.00725426
|
|
PAW double counting = 0.00000865 -0.00000871
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13916198
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13734235 eV
|
|
|
|
energy without entropy = -0.13734235
|
|
|
|
|
|
----------------------------------------- Iteration 4( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.57: real time 2.59
|
|
HAMIL1: cpu time 1.03: real time 1.03
|
|
LRDIAG: cpu time 1.58: real time 1.59
|
|
LRDIIS: cpu time 7.63: real time 7.66
|
|
LRDIAG: cpu time 1.48: real time 1.48
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.23: real time 16.30
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.30304E-03 rms(broyden)= 0.30291E-03
|
|
rms(prec ) = 0.34899E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7756
|
|
4.3998 3.1193 2.3896 1.4155 1.2166 0.9698 0.9698 0.7502 0.7502
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.00543489
|
|
-V(xc)+E(xc) XCENC = 0.00725451
|
|
PAW double counting = 0.00000859 -0.00000866
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.13916161
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.13734204 eV
|
|
|
|
energy without entropy = -0.13734204
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -0.0001 0.00000
|
|
2 0.0000 0.00000
|
|
3 0.0001 0.00000
|
|
4 0.0000 0.00000
|
|
5 -0.0327 0.00000
|
|
6 -0.0249 0.00000
|
|
7 -0.0151 0.00000
|
|
8 -0.0007 0.00000
|
|
9 0.0000 0.00000
|
|
10 0.0007 0.00000
|
|
11 0.0152 0.00000
|
|
12 0.0249 0.00000
|
|
13 0.0327 0.00000
|
|
14 -0.0916 0.00000
|
|
15 -0.0579 0.00000
|
|
16 -0.0567 0.00000
|
|
17 -0.0314 0.00000
|
|
18 -0.0213 0.00000
|
|
19 -0.0011 0.00000
|
|
20 0.0000 0.00000
|
|
21 0.0001 0.00000
|
|
22 0.0001 0.00000
|
|
23 0.0011 0.00000
|
|
24 0.0213 0.00000
|
|
25 0.0315 0.00000
|
|
26 0.0566 0.00000
|
|
27 0.0579 0.00000
|
|
28 0.0914 0.00000
|
|
29 -0.0270 0.00000
|
|
30 -0.0153 0.00000
|
|
31 -0.0200 0.00000
|
|
32 -0.0109 0.00000
|
|
33 -0.0045 0.00000
|
|
34 0.0001 0.00000
|
|
35 -0.0001 0.00000
|
|
36 0.0045 0.00000
|
|
37 0.0109 0.00000
|
|
38 0.0201 0.00000
|
|
39 0.0153 0.00000
|
|
40 0.0270 0.00000
|
|
41 -0.0006 0.00000
|
|
42 -0.0001 0.00000
|
|
43 0.0006 0.00000
|
|
44 -0.0648 0.00000
|
|
45 -0.0471 0.00000
|
|
46 -0.0379 0.00000
|
|
47 -0.0383 0.00000
|
|
48 -0.0331 0.00000
|
|
49 -0.0084 0.00000
|
|
50 0.0015 0.00000
|
|
51 0.0001 0.00000
|
|
52 -0.0015 0.00000
|
|
53 0.0085 0.00000
|
|
54 0.0330 0.00000
|
|
55 0.0383 0.00000
|
|
56 0.0379 0.00000
|
|
57 0.0471 0.00000
|
|
58 0.0647 0.00000
|
|
59 -0.1419 0.00000
|
|
60 -0.1296 0.00000
|
|
61 -0.1085 0.00000
|
|
62 -0.0964 0.00000
|
|
63 -0.0910 0.00000
|
|
64 -0.0738 0.00000
|
|
65 -0.0653 0.00000
|
|
66 -0.0492 0.00000
|
|
67 -0.0403 0.00000
|
|
68 -0.0364 0.00000
|
|
69 -0.0281 0.00000
|
|
70 -0.0128 0.00000
|
|
71 0.0085 0.00000
|
|
72 -0.0051 0.00000
|
|
73 0.0090 0.00000
|
|
74 0.0009 0.00000
|
|
75 0.0061 0.00000
|
|
76 0.0005 0.00000
|
|
77 0.0001 0.00000
|
|
78 0.0001 0.00000
|
|
79 -0.0003 0.00000
|
|
80 -0.0059 0.00000
|
|
81 -0.0007 0.00000
|
|
82 -0.0087 0.00000
|
|
83 0.0052 0.00000
|
|
84 -0.0083 0.00000
|
|
85 0.0129 0.00000
|
|
86 0.0282 0.00000
|
|
87 0.0365 0.00000
|
|
88 0.0403 0.00000
|
|
89 0.0492 0.00000
|
|
90 0.0652 0.00000
|
|
91 0.0737 0.00000
|
|
92 0.0908 0.00000
|
|
93 0.0962 0.00000
|
|
94 0.1083 0.00000
|
|
95 0.1292 0.00000
|
|
96 0.1415 0.00000
|
|
97 0.0000 0.00000
|
|
98 -0.0746 0.00000
|
|
99 0.0000 0.00000
|
|
100 0.0746 0.00000
|
|
101 -0.0745 0.00000
|
|
102 0.0000 0.00000
|
|
103 0.0745 0.00000
|
|
104 0.0000 0.00000
|
|
105 -0.0741 0.00000
|
|
106 0.0000 0.00000
|
|
107 0.0741 0.00000
|
|
108 -0.1478 0.00000
|
|
109 -0.0005 0.00000
|
|
110 0.0000 0.00000
|
|
111 0.0000 0.00000
|
|
112 0.0005 0.00000
|
|
113 0.1478 0.00000
|
|
114 -0.0003 0.00000
|
|
115 0.0000 0.00000
|
|
116 0.0003 0.00000
|
|
117 -0.0740 0.00000
|
|
118 0.0000 0.00000
|
|
119 0.0740 0.00000
|
|
120 -0.0003 0.00000
|
|
121 0.0000 0.00000
|
|
122 0.0003 0.00000
|
|
123 -0.1480 0.00000
|
|
124 -0.0001 0.00000
|
|
125 0.0000 0.00000
|
|
126 0.0000 0.00000
|
|
127 0.0001 0.00000
|
|
128 0.1479 0.00000
|
|
129 0.0000 0.00000
|
|
130 0.0000 0.00000
|
|
131 0.0000 0.00000
|
|
132 0.0000 0.00000
|
|
133 -0.0001 0.00000
|
|
134 0.0000 0.00000
|
|
135 0.0001 0.00000
|
|
136 -0.0803 0.00000
|
|
137 0.0000 0.00000
|
|
138 0.0803 0.00000
|
|
139 -0.0669 0.00000
|
|
140 -0.0386 0.00000
|
|
141 0.0000 0.00000
|
|
142 0.0000 0.00000
|
|
143 0.0386 0.00000
|
|
144 0.0669 0.00000
|
|
145 -0.0545 0.00000
|
|
146 -0.0548 0.00000
|
|
147 0.0000 0.00000
|
|
148 0.0000 0.00000
|
|
149 0.0548 0.00000
|
|
150 0.0545 0.00000
|
|
151 -0.0526 0.00000
|
|
152 0.0000 0.00000
|
|
153 0.0526 0.00000
|
|
154 -0.0065 0.00000
|
|
155 0.0000 0.00000
|
|
156 0.0065 0.00000
|
|
157 -0.0306 0.00000
|
|
158 -0.0300 0.00000
|
|
159 0.0000 0.00000
|
|
160 0.0000 0.00000
|
|
161 0.0300 0.00000
|
|
162 0.0306 0.00000
|
|
163 -0.0269 0.00000
|
|
164 0.0000 0.00000
|
|
165 0.0269 0.00000
|
|
166 -0.0234 0.00000
|
|
167 0.0000 0.00000
|
|
168 0.0234 0.00000
|
|
169 -0.0012 0.00000
|
|
170 0.0000 0.00000
|
|
171 0.0012 0.00000
|
|
172 -0.0565 0.00000
|
|
173 -0.0363 0.00000
|
|
174 0.0000 0.00000
|
|
175 0.0000 0.00000
|
|
176 0.0363 0.00000
|
|
177 0.0565 0.00000
|
|
178 -0.0622 0.00000
|
|
179 -0.0449 0.00000
|
|
180 0.0000 0.00000
|
|
181 0.0000 0.00000
|
|
182 0.0449 0.00000
|
|
183 0.0622 0.00000
|
|
184 -0.0002 0.00000
|
|
185 0.0000 0.00000
|
|
186 0.0002 0.00000
|
|
187 0.0009 0.00000
|
|
188 0.0000 0.00000
|
|
189 -0.0009 0.00000
|
|
190 -0.0013 0.00000
|
|
191 0.0000 0.00000
|
|
192 0.0013 0.00000
|
|
193 -0.0394 0.00000
|
|
194 0.0000 0.00000
|
|
195 0.0394 0.00000
|
|
196 -0.0487 0.00000
|
|
197 0.0000 0.00000
|
|
198 0.0487 0.00000
|
|
199 -0.0397 0.00000
|
|
200 0.0000 0.00000
|
|
201 0.0397 0.00000
|
|
202 0.0000 0.00000
|
|
203 -0.1025 0.00000
|
|
204 -0.0164 0.00000
|
|
205 0.0000 0.00000
|
|
206 0.0000 0.00000
|
|
207 0.0164 0.00000
|
|
208 0.1025 0.00000
|
|
209 -0.0002 0.00000
|
|
210 0.0000 0.00000
|
|
211 0.0002 0.00000
|
|
212 0.0000 0.00000
|
|
213 0.0000 0.00000
|
|
214 -0.0384 0.00000
|
|
215 0.0000 0.00000
|
|
216 0.0384 0.00000
|
|
217 -0.0807 0.00000
|
|
218 0.0000 0.00000
|
|
219 0.0807 0.00000
|
|
220 -0.0387 0.00000
|
|
221 0.0000 0.00000
|
|
222 0.0387 0.00000
|
|
223 0.0000 0.00000
|
|
224 0.0000 0.00000
|
|
225 0.0000 0.00000
|
|
226 -0.0434 0.00000
|
|
227 0.0000 0.00000
|
|
228 0.0434 0.00000
|
|
229 -0.0635 0.00000
|
|
230 0.0000 0.00000
|
|
231 0.0000 0.00000
|
|
232 0.0635 0.00000
|
|
233 -0.0036 0.00000
|
|
234 0.0000 0.00000
|
|
235 0.0036 0.00000
|
|
236 -0.0426 0.00000
|
|
237 0.0000 0.00000
|
|
238 0.0426 0.00000
|
|
239 -0.0026 0.00000
|
|
240 0.0000 0.00000
|
|
241 0.0026 0.00000
|
|
242 -0.0498 0.00000
|
|
243 -0.0495 0.00000
|
|
244 0.0000 0.00000
|
|
245 0.0000 0.00000
|
|
246 0.0495 0.00000
|
|
247 0.0498 0.00000
|
|
248 -0.0917 0.00000
|
|
249 -0.0267 0.00000
|
|
250 -0.0011 0.00000
|
|
251 0.0011 0.00000
|
|
252 0.0267 0.00000
|
|
253 0.0917 0.00000
|
|
254 -0.0618 0.00000
|
|
255 -0.0331 0.00000
|
|
256 0.0000 0.00000
|
|
257 0.0000 0.00000
|
|
258 0.0331 0.00000
|
|
259 0.0618 0.00000
|
|
260 -0.0478 0.00000
|
|
261 0.0000 0.00000
|
|
262 0.0478 0.00000
|
|
263 -0.0678 0.00000
|
|
264 -0.0443 0.00000
|
|
265 -0.0004 0.00000
|
|
266 0.0005 0.00000
|
|
267 0.0447 0.00000
|
|
268 0.0678 0.00000
|
|
269 -0.0155 0.00000
|
|
270 0.0030 0.00000
|
|
271 0.0193 0.00000
|
|
272 0.0141 0.00000
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.08: real time 0.08
|
|
FORNL : cpu time 4.52: real time 4.54
|
|
STRESS: cpu time 8.40: real time 8.44
|
|
FORCOR: cpu time 0.69: real time 0.69
|
|
FORLOC: cpu time 0.08: real time 0.08
|
|
FORNL : cpu time 4.54: real time 4.55
|
|
STRESS: cpu time 8.38: real time 8.43
|
|
FORCOR: cpu time 0.69: real time 0.69
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 1 DIRECTION 1 (eV/Angst):
|
|
-----------------------------------------------------------------------------
|
|
-0.81239 0.00000 0.00000
|
|
0.00000 -1.16525 0.00000
|
|
0.00000 0.00000 -1.16525
|
|
|
|
|
|
POSITION FORCE-CONSTANT FOR ION 1 DIRECTION 1 (eV/Angst/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
0.00000 0.00000 0.00000 -1.843366 0.000000 0.000000
|
|
5.69030 0.00000 0.00000 0.304684 0.000000 0.000000
|
|
0.00000 5.69030 0.00000 -0.004623 0.000000 0.000000
|
|
5.69030 5.69030 0.00000 0.012284 0.000000 0.000000
|
|
0.00000 0.00000 5.69030 -0.004623 0.000000 0.000000
|
|
5.69030 0.00000 5.69030 0.012284 0.000000 0.000000
|
|
0.00000 5.69030 5.69030 -0.015474 0.000000 0.000000
|
|
5.69030 5.69030 5.69030 0.014665 0.000000 0.000000
|
|
0.00000 2.84515 2.84515 -0.056038 0.000249 0.000249
|
|
5.69030 2.84515 2.84515 0.038684 -0.000059 -0.000059
|
|
0.00000 8.53545 2.84515 -0.056038 -0.000249 0.000249
|
|
5.69030 8.53545 2.84515 0.038684 0.000059 -0.000059
|
|
0.00000 2.84515 8.53545 -0.056038 0.000249 -0.000249
|
|
5.69030 2.84515 8.53545 0.038684 -0.000059 0.000059
|
|
0.00000 8.53545 8.53545 -0.056038 -0.000249 -0.000249
|
|
5.69030 8.53545 8.53545 0.038684 0.000059 0.000059
|
|
2.84515 0.00000 2.84515 0.049527 0.000000 0.190673
|
|
8.53545 0.00000 2.84515 0.048804 0.000000 -0.189051
|
|
2.84515 5.69030 2.84515 -0.000804 0.000000 -0.001707
|
|
8.53545 5.69030 2.84515 -0.001020 0.000000 0.001851
|
|
2.84515 0.00000 8.53545 0.049527 0.000000 -0.190673
|
|
8.53545 0.00000 8.53545 0.048804 0.000000 0.189051
|
|
2.84515 5.69030 8.53545 -0.000804 0.000000 0.001707
|
|
8.53545 5.69030 8.53545 -0.001020 0.000000 -0.001851
|
|
2.84515 2.84515 0.00000 0.049527 0.190673 0.000000
|
|
8.53545 2.84515 0.00000 0.048804 -0.189051 0.000000
|
|
2.84515 8.53545 0.00000 0.049527 -0.190673 0.000000
|
|
8.53545 8.53545 0.00000 0.048804 0.189051 0.000000
|
|
2.84515 2.84515 5.69030 -0.000804 -0.001707 0.000000
|
|
8.53545 2.84515 5.69030 -0.001020 0.001851 0.000000
|
|
2.84515 8.53545 5.69030 -0.000804 0.001707 0.000000
|
|
8.53545 8.53545 5.69030 -0.001020 -0.001851 0.000000
|
|
2.84515 2.84515 2.84515 -0.006922 -0.042722 -0.042722
|
|
8.53545 2.84515 2.84515 -0.007535 0.042764 0.042764
|
|
2.84515 8.53545 2.84515 -0.006922 0.042722 -0.042722
|
|
8.53545 8.53545 2.84515 -0.007535 -0.042764 0.042764
|
|
2.84515 2.84515 8.53545 -0.006922 -0.042722 0.042722
|
|
8.53545 2.84515 8.53545 -0.007535 0.042764 -0.042764
|
|
2.84515 8.53545 8.53545 -0.006922 0.042722 0.042722
|
|
8.53545 8.53545 8.53545 -0.007535 -0.042764 -0.042764
|
|
2.84515 0.00000 0.00000 0.469916 0.000000 0.000000
|
|
8.53545 0.00000 0.00000 0.470434 0.000000 0.000000
|
|
2.84515 5.69030 0.00000 0.005363 0.000000 0.000000
|
|
8.53545 5.69030 0.00000 0.004357 0.000000 0.000000
|
|
2.84515 0.00000 5.69030 0.005363 0.000000 0.000000
|
|
8.53545 0.00000 5.69030 0.004357 0.000000 0.000000
|
|
2.84515 5.69030 5.69030 0.000603 0.000000 0.000000
|
|
8.53545 5.69030 5.69030 -0.000983 0.000000 0.000000
|
|
0.00000 2.84515 0.00000 0.174439 0.000033 0.000000
|
|
5.69030 2.84515 0.00000 -0.095419 -0.000016 0.000000
|
|
0.00000 8.53545 0.00000 0.174439 -0.000033 0.000000
|
|
5.69030 8.53545 0.00000 -0.095419 0.000016 0.000000
|
|
0.00000 2.84515 5.69030 0.020118 0.000048 0.000000
|
|
5.69030 2.84515 5.69030 -0.022644 -0.000164 0.000000
|
|
0.00000 8.53545 5.69030 0.020118 -0.000048 0.000000
|
|
5.69030 8.53545 5.69030 -0.022644 0.000164 0.000000
|
|
0.00000 0.00000 2.84515 0.174439 0.000000 0.000033
|
|
5.69030 0.00000 2.84515 -0.095419 0.000000 -0.000016
|
|
0.00000 5.69030 2.84515 0.020118 0.000000 0.000048
|
|
5.69030 5.69030 2.84515 -0.022644 0.000000 -0.000164
|
|
0.00000 0.00000 8.53545 0.174439 0.000000 -0.000033
|
|
5.69030 0.00000 8.53545 -0.095419 0.000000 0.000016
|
|
0.00000 5.69030 8.53545 0.020118 0.000000 -0.000048
|
|
5.69030 5.69030 8.53545 -0.022644 0.000000 0.000164
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 0.000000 0.000000
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response progress:
|
|
Degree of freedom: 2/ 2
|
|
LATTYP: Found a simple cubic cell.
|
|
ALAT = 11.3806029524
|
|
|
|
Lattice vectors:
|
|
|
|
A1 = ( 11.3806029524, 0.0000000000, 0.0000000000)
|
|
A2 = ( 0.0000000000, 11.3806029524, 0.0000000000)
|
|
A3 = ( 0.0000000000, 0.0000000000, 11.3806029524)
|
|
Subroutine PRICEL returns following result:
|
|
|
|
LATTYP: Found a face centered cubic cell.
|
|
ALAT = 5.6903014762
|
|
|
|
Lattice vectors:
|
|
|
|
A1 = ( 2.8451507381, 2.8451507381, 0.0000000000)
|
|
A2 = ( 2.8451507381, 0.0000000000, -2.8451507381)
|
|
A3 = ( 0.0000000000, 2.8451507381, -2.8451507381)
|
|
|
|
32 primitive cells build up your supercell.
|
|
|
|
|
|
Analysis of symmetry for initial positions (statically):
|
|
|
|
Routine SETGRP: Setting up the symmetry group for a
|
|
simple cubic supercell.
|
|
|
|
|
|
Subroutine GETGRP returns: Found 48 space group operations
|
|
(whereof 48 operations were pure point group operations)
|
|
out of a pool of 48 trial point group operations.
|
|
|
|
|
|
The static configuration has the point symmetry O_h .
|
|
|
|
Analysis of symmetry for dynamics (positions and initial velocities):
|
|
|
|
Subroutine DYNSYM returns: Found 2 space group operations
|
|
(whereof 2 operations were pure point group operations)
|
|
out of a pool of 48 trial space group operations
|
|
(whereof 48 operations were pure point group operations)
|
|
and found also 1 'primitive' translations
|
|
|
|
|
|
The dynamic configuration has the point symmetry C_1h.
|
|
|
|
|
|
----------------------------------------- Iteration 100( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.59: real time 2.60
|
|
HAMIL1: cpu time 3.07: real time 3.08
|
|
LRDIAG: cpu time 4.54: real time 4.56
|
|
LRDIIS: cpu time 18.01: real time 18.08
|
|
LRDIAG: cpu time 4.49: real time 4.51
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.70: real time 32.84
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.11400542
|
|
-V(xc)+E(xc) XCENC = 0.04205569
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09575561
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16770533 eV
|
|
|
|
energy without entropy = -0.16770533
|
|
|
|
|
|
----------------------------------------- Iteration 100( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 3.07: real time 3.09
|
|
LRDIAG: cpu time 4.54: real time 4.55
|
|
LRDIIS: cpu time 14.97: real time 15.03
|
|
LRDIAG: cpu time 4.50: real time 4.52
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.47: real time 32.60
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24609E+00 rms(broyden)= 0.24412E+00
|
|
rms(prec ) = 0.40107E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.11400542
|
|
-V(xc)+E(xc) XCENC = 0.04205569
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09597323
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16792296 eV
|
|
|
|
energy without entropy = -0.16792296
|
|
|
|
|
|
----------------------------------------- Iteration 100( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.59: real time 2.59
|
|
HAMIL1: cpu time 3.05: real time 3.07
|
|
LRDIAG: cpu time 4.55: real time 4.56
|
|
LRDIIS: cpu time 15.05: real time 15.11
|
|
LRDIAG: cpu time 4.43: real time 4.45
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.48: real time 32.60
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13806E+00 rms(broyden)= 0.13789E+00
|
|
rms(prec ) = 0.22518E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8912
|
|
1.8912
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.11746268
|
|
-V(xc)+E(xc) XCENC = 0.04336553
|
|
PAW double counting = 0.00000103 -0.00000113
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09309576
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16719301 eV
|
|
|
|
energy without entropy = -0.16719301
|
|
|
|
|
|
----------------------------------------- Iteration 100( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 3.09: real time 3.10
|
|
LRDIAG: cpu time 4.53: real time 4.55
|
|
LRDIIS: cpu time 17.08: real time 17.15
|
|
LRDIAG: cpu time 4.44: real time 4.45
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.52: real time 34.66
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.56292E-01 rms(broyden)= 0.56226E-01
|
|
rms(prec ) = 0.77381E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3121
|
|
1.9447 2.6796
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.12058263
|
|
-V(xc)+E(xc) XCENC = 0.04453579
|
|
PAW double counting = 0.00000447 -0.00000478
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09064601
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16669315 eV
|
|
|
|
energy without entropy = -0.16669315
|
|
|
|
|
|
----------------------------------------- Iteration 100( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.57: real time 2.59
|
|
HAMIL1: cpu time 3.09: real time 3.09
|
|
LRDIAG: cpu time 4.53: real time 4.56
|
|
LRDIIS: cpu time 20.05: real time 20.13
|
|
LRDIAG: cpu time 4.44: real time 4.45
|
|
MIXING: cpu time 0.02: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.49: real time 37.63
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24237E-01 rms(broyden)= 0.24233E-01
|
|
rms(prec ) = 0.33586E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6645
|
|
0.8502 2.1942 1.9492
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.11978089
|
|
-V(xc)+E(xc) XCENC = 0.04417102
|
|
PAW double counting = 0.00000461 -0.00000464
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09130110
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16691101 eV
|
|
|
|
energy without entropy = -0.16691101
|
|
|
|
|
|
----------------------------------------- Iteration 100( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 3.08: real time 3.09
|
|
LRDIAG: cpu time 4.55: real time 4.56
|
|
LRDIIS: cpu time 21.15: real time 21.25
|
|
LRDIAG: cpu time 4.45: real time 4.46
|
|
MIXING: cpu time 0.02: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.62: real time 38.78
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12189E-01 rms(broyden)= 0.12187E-01
|
|
rms(prec ) = 0.19362E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9528
|
|
0.9911 2.6409 2.6409 1.5384
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.12006986
|
|
-V(xc)+E(xc) XCENC = 0.04427433
|
|
PAW double counting = 0.00000462 -0.00000467
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09115082
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16694640 eV
|
|
|
|
energy without entropy = -0.16694640
|
|
|
|
|
|
----------------------------------------- Iteration 100( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 3.09: real time 3.10
|
|
LRDIAG: cpu time 4.54: real time 4.55
|
|
LRDIIS: cpu time 21.58: real time 21.67
|
|
LRDIAG: cpu time 4.43: real time 4.44
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.02: real time 39.18
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35642E-02 rms(broyden)= 0.35609E-02
|
|
rms(prec ) = 0.68947E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7552
|
|
3.0085 2.5433 1.5529 0.9684 0.7031
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.12019072
|
|
-V(xc)+E(xc) XCENC = 0.04428012
|
|
PAW double counting = 0.00000469 -0.00000468
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09102658
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16693717 eV
|
|
|
|
energy without entropy = -0.16693717
|
|
|
|
|
|
----------------------------------------- Iteration 100( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.59: real time 2.59
|
|
HAMIL1: cpu time 2.99: real time 3.02
|
|
LRDIAG: cpu time 4.54: real time 4.55
|
|
LRDIIS: cpu time 21.91: real time 21.99
|
|
LRDIAG: cpu time 4.41: real time 4.44
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.24: real time 39.39
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26512E-02 rms(broyden)= 0.26505E-02
|
|
rms(prec ) = 0.46741E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7568
|
|
3.0552 2.7321 1.5367 1.3665 0.9634 0.8868
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.12019584
|
|
-V(xc)+E(xc) XCENC = 0.04427549
|
|
PAW double counting = 0.00000474 -0.00000473
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09094857
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16686891 eV
|
|
|
|
energy without entropy = -0.16686891
|
|
|
|
|
|
----------------------------------------- Iteration 100( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 3.00: real time 3.01
|
|
LRDIAG: cpu time 4.54: real time 4.56
|
|
LRDIIS: cpu time 21.84: real time 21.93
|
|
LRDIAG: cpu time 4.43: real time 4.44
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.18: real time 39.34
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11908E-02 rms(broyden)= 0.11892E-02
|
|
rms(prec ) = 0.16665E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8324
|
|
3.8227 2.7964 2.0891 1.4776 1.0650 0.7882 0.7882
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.12019204
|
|
-V(xc)+E(xc) XCENC = 0.04426836
|
|
PAW double counting = 0.00000469 -0.00000469
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09101175
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16693542 eV
|
|
|
|
energy without entropy = -0.16693542
|
|
|
|
|
|
----------------------------------------- Iteration 100( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.58: real time 2.59
|
|
HAMIL1: cpu time 3.02: real time 3.03
|
|
LRDIAG: cpu time 4.53: real time 4.55
|
|
LRDIIS: cpu time 22.00: real time 22.08
|
|
LRDIAG: cpu time 4.41: real time 4.44
|
|
MIXING: cpu time 0.01: real time 0.01
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.35: real time 39.50
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10629E-02 rms(broyden)= 0.10624E-02
|
|
rms(prec ) = 0.13157E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7639
|
|
3.9922 2.7520 2.0695 1.2586 1.2586 0.8348 0.9728 0.9728
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-1/2 Hartree DENC = -0.12018788
|
|
-V(xc)+E(xc) XCENC = 0.04426613
|
|
PAW double counting = 0.00000465 -0.00000465
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -0.09097328
|
|
---------------------------------------------------
|
|
free energy TOTEN = -0.16689502 eV
|
|
|
|
energy without entropy = -0.16689502
|
|
|
|
k-point 1 : 0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -0.0001 0.00000
|
|
2 0.0000 0.00000
|
|
3 0.0000 0.00000
|
|
4 0.0000 0.00000
|
|
5 0.0662 0.00000
|
|
6 0.0624 0.00000
|
|
7 0.0337 0.00000
|
|
8 0.0009 0.00000
|
|
9 -0.0001 0.00000
|
|
10 -0.0011 0.00000
|
|
11 -0.0337 0.00000
|
|
12 -0.0623 0.00000
|
|
13 -0.0661 0.00000
|
|
14 0.1425 0.00000
|
|
15 0.1541 0.00000
|
|
16 0.0179 0.00000
|
|
17 0.0030 0.00000
|
|
18 -0.0019 0.00000
|
|
19 -0.0009 0.00000
|
|
20 -0.0175 0.00000
|
|
21 0.0000 0.00000
|
|
22 0.0174 0.00000
|
|
23 0.0008 0.00000
|
|
24 0.0018 0.00000
|
|
25 -0.0032 0.00000
|
|
26 -0.0178 0.00000
|
|
27 -0.1540 0.00000
|
|
28 -0.1423 0.00000
|
|
29 0.0822 0.00000
|
|
30 0.0975 0.00000
|
|
31 0.0254 0.00000
|
|
32 -0.0132 0.00000
|
|
33 0.0027 0.00000
|
|
34 -0.0001 0.00000
|
|
35 -0.0001 0.00000
|
|
36 -0.0029 0.00000
|
|
37 0.0130 0.00000
|
|
38 -0.0255 0.00000
|
|
39 -0.0972 0.00000
|
|
40 -0.0819 0.00000
|
|
41 -0.0001 0.00000
|
|
42 -0.0001 0.00000
|
|
43 0.0002 0.00000
|
|
44 0.1307 0.00000
|
|
45 0.1376 0.00000
|
|
46 0.0817 0.00000
|
|
47 0.0048 0.00000
|
|
48 -0.0079 0.00000
|
|
49 -0.0074 0.00000
|
|
50 0.0025 0.00000
|
|
51 -0.0001 0.00000
|
|
52 -0.0027 0.00000
|
|
53 0.0072 0.00000
|
|
54 0.0078 0.00000
|
|
55 -0.0050 0.00000
|
|
56 -0.0815 0.00000
|
|
57 -0.1374 0.00000
|
|
58 -0.1305 0.00000
|
|
59 0.3243 0.00000
|
|
60 0.3312 0.00000
|
|
61 0.3028 0.00000
|
|
62 -0.0046 0.00000
|
|
63 0.0060 0.00000
|
|
64 0.0085 0.00000
|
|
65 0.0104 0.00000
|
|
66 0.0081 0.00000
|
|
67 0.0028 0.00000
|
|
68 -0.0060 0.00000
|
|
69 0.0579 0.00000
|
|
70 0.0415 0.00000
|
|
71 -0.0018 0.00000
|
|
72 0.0105 0.00000
|
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73 0.0015 0.00000
|
|
74 0.0139 0.00000
|
|
75 -0.0089 0.00000
|
|
76 -0.0011 0.00000
|
|
77 -0.0001 0.00000
|
|
78 -0.0001 0.00000
|
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79 0.0009 0.00000
|
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80 0.0087 0.00000
|
|
81 -0.0141 0.00000
|
|
82 -0.0017 0.00000
|
|
83 -0.0107 0.00000
|
|
84 0.0016 0.00000
|
|
85 -0.0416 0.00000
|
|
86 -0.0580 0.00000
|
|
87 0.0059 0.00000
|
|
88 -0.0029 0.00000
|
|
89 -0.0082 0.00000
|
|
90 -0.0104 0.00000
|
|
91 -0.0087 0.00000
|
|
92 -0.0062 0.00000
|
|
93 0.0045 0.00000
|
|
94 -0.3022 0.00000
|
|
95 -0.3304 0.00000
|
|
96 -0.3236 0.00000
|
|
97 0.0000 0.00000
|
|
98 0.0219 0.00000
|
|
99 0.0000 0.00000
|
|
100 -0.0219 0.00000
|
|
101 0.0257 0.00000
|
|
102 0.0000 0.00000
|
|
103 -0.0257 0.00000
|
|
104 0.0000 0.00000
|
|
105 0.0278 0.00000
|
|
106 0.0000 0.00000
|
|
107 -0.0278 0.00000
|
|
108 -0.0178 0.00000
|
|
109 0.0695 0.00000
|
|
110 0.0000 0.00000
|
|
111 0.0000 0.00000
|
|
112 -0.0695 0.00000
|
|
113 0.0178 0.00000
|
|
114 -0.0043 0.00000
|
|
115 0.0000 0.00000
|
|
116 0.0043 0.00000
|
|
117 0.0320 0.00000
|
|
118 0.0000 0.00000
|
|
119 -0.0320 0.00000
|
|
120 -0.0044 0.00000
|
|
121 0.0000 0.00000
|
|
122 0.0044 0.00000
|
|
123 -0.0037 0.00000
|
|
124 0.0708 0.00000
|
|
125 0.0000 0.00000
|
|
126 0.0000 0.00000
|
|
127 -0.0708 0.00000
|
|
128 0.0037 0.00000
|
|
129 -0.0090 0.00000
|
|
130 0.0000 0.00000
|
|
131 0.0090 0.00000
|
|
132 0.0000 0.00000
|
|
133 -0.0057 0.00000
|
|
134 0.0000 0.00000
|
|
135 0.0057 0.00000
|
|
136 0.0053 0.00000
|
|
137 0.0000 0.00000
|
|
138 -0.0053 0.00000
|
|
139 0.0007 0.00000
|
|
140 -0.0123 0.00000
|
|
141 0.0000 0.00000
|
|
142 0.0000 0.00000
|
|
143 0.0123 0.00000
|
|
144 -0.0007 0.00000
|
|
145 -0.0168 0.00000
|
|
146 -0.0078 0.00000
|
|
147 0.0000 0.00000
|
|
148 0.0000 0.00000
|
|
149 0.0078 0.00000
|
|
150 0.0168 0.00000
|
|
151 0.0118 0.00000
|
|
152 0.0000 0.00000
|
|
153 -0.0118 0.00000
|
|
154 -0.0030 0.00000
|
|
155 0.0000 0.00000
|
|
156 0.0030 0.00000
|
|
157 -0.0439 0.00000
|
|
158 -0.0388 0.00000
|
|
159 0.0000 0.00000
|
|
160 0.0000 0.00000
|
|
161 0.0388 0.00000
|
|
162 0.0439 0.00000
|
|
163 -0.0340 0.00000
|
|
164 0.0000 0.00000
|
|
165 0.0340 0.00000
|
|
166 -0.0213 0.00000
|
|
167 0.0000 0.00000
|
|
168 0.0213 0.00000
|
|
169 -0.0266 0.00000
|
|
170 0.0000 0.00000
|
|
171 0.0265 0.00000
|
|
172 -0.0722 0.00000
|
|
173 -0.0254 0.00000
|
|
174 0.0000 0.00000
|
|
175 0.0000 0.00000
|
|
176 0.0254 0.00000
|
|
177 0.0722 0.00000
|
|
178 -0.0365 0.00000
|
|
179 0.0147 0.00000
|
|
180 0.0000 0.00000
|
|
181 0.0000 0.00000
|
|
182 -0.0147 0.00000
|
|
183 0.0365 0.00000
|
|
184 -0.0001 0.00000
|
|
185 0.0000 0.00000
|
|
186 0.0001 0.00000
|
|
187 -0.0176 0.00000
|
|
188 0.0000 0.00000
|
|
189 0.0176 0.00000
|
|
190 -0.0227 0.00000
|
|
191 0.0000 0.00000
|
|
192 0.0227 0.00000
|
|
193 0.0200 0.00000
|
|
194 0.0000 0.00000
|
|
195 -0.0200 0.00000
|
|
196 0.0028 0.00000
|
|
197 0.0000 0.00000
|
|
198 -0.0028 0.00000
|
|
199 0.0201 0.00000
|
|
200 0.0000 0.00000
|
|
201 -0.0201 0.00000
|
|
202 0.0000 0.00000
|
|
203 -0.0459 0.00000
|
|
204 -0.0480 0.00000
|
|
205 0.0000 0.00000
|
|
206 0.0000 0.00000
|
|
207 0.0480 0.00000
|
|
208 0.0459 0.00000
|
|
209 -0.0001 0.00000
|
|
210 0.0000 0.00000
|
|
211 0.0001 0.00000
|
|
212 0.0000 0.00000
|
|
213 0.0000 0.00000
|
|
214 0.0200 0.00000
|
|
215 0.0000 0.00000
|
|
216 -0.0200 0.00000
|
|
217 -0.0544 0.00000
|
|
218 0.0000 0.00000
|
|
219 0.0544 0.00000
|
|
220 0.0201 0.00000
|
|
221 0.0000 0.00000
|
|
222 -0.0201 0.00000
|
|
223 0.0000 0.00000
|
|
224 0.0000 0.00000
|
|
225 0.0000 0.00000
|
|
226 -0.0957 0.00000
|
|
227 0.0000 0.00000
|
|
228 0.0957 0.00000
|
|
229 -0.1430 0.00000
|
|
230 0.0000 0.00000
|
|
231 0.0000 0.00000
|
|
232 0.1430 0.00000
|
|
233 -0.0001 0.00000
|
|
234 0.0000 0.00000
|
|
235 0.0001 0.00000
|
|
236 -0.1105 0.00000
|
|
237 0.0000 0.00000
|
|
238 0.1105 0.00000
|
|
239 -0.0218 0.00000
|
|
240 0.0000 0.00000
|
|
241 0.0218 0.00000
|
|
242 -0.1210 0.00000
|
|
243 -0.0830 0.00000
|
|
244 0.0000 0.00000
|
|
245 0.0000 0.00000
|
|
246 0.0830 0.00000
|
|
247 0.1210 0.00000
|
|
248 -0.0757 0.00000
|
|
249 -0.0818 0.00000
|
|
250 -0.0463 0.00000
|
|
251 0.0463 0.00000
|
|
252 0.0818 0.00000
|
|
253 0.0757 0.00000
|
|
254 -0.1467 0.00000
|
|
255 -0.0183 0.00000
|
|
256 0.0000 0.00000
|
|
257 0.0000 0.00000
|
|
258 0.0183 0.00000
|
|
259 0.1467 0.00000
|
|
260 -0.0346 0.00000
|
|
261 0.0000 0.00000
|
|
262 0.0346 0.00000
|
|
263 -0.1223 0.00000
|
|
264 -0.1274 0.00000
|
|
265 -0.0003 0.00000
|
|
266 0.0003 0.00000
|
|
267 0.1272 0.00000
|
|
268 0.1229 0.00000
|
|
269 0.0331 0.00000
|
|
270 -0.0230 0.00000
|
|
271 -0.0344 0.00000
|
|
272 0.0268 0.00000
|
|
|
|
k-point 2 : -0.2500 0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -0.0001 0.00000
|
|
2 0.0000 0.00000
|
|
3 0.0000 0.00000
|
|
4 0.0000 0.00000
|
|
5 0.0662 0.00000
|
|
6 0.0624 0.00000
|
|
7 0.0337 0.00000
|
|
8 0.0009 0.00000
|
|
9 -0.0001 0.00000
|
|
10 -0.0011 0.00000
|
|
11 -0.0337 0.00000
|
|
12 -0.0623 0.00000
|
|
13 -0.0661 0.00000
|
|
14 0.1425 0.00000
|
|
15 0.1541 0.00000
|
|
16 0.0179 0.00000
|
|
17 0.0030 0.00000
|
|
18 -0.0019 0.00000
|
|
19 -0.0009 0.00000
|
|
20 -0.0175 0.00000
|
|
21 0.0000 0.00000
|
|
22 0.0174 0.00000
|
|
23 0.0008 0.00000
|
|
24 0.0018 0.00000
|
|
25 -0.0032 0.00000
|
|
26 -0.0178 0.00000
|
|
27 -0.1540 0.00000
|
|
28 -0.1423 0.00000
|
|
29 0.0822 0.00000
|
|
30 0.0975 0.00000
|
|
31 0.0254 0.00000
|
|
32 -0.0132 0.00000
|
|
33 0.0027 0.00000
|
|
34 -0.0001 0.00000
|
|
35 -0.0001 0.00000
|
|
36 -0.0029 0.00000
|
|
37 0.0130 0.00000
|
|
38 -0.0255 0.00000
|
|
39 -0.0972 0.00000
|
|
40 -0.0819 0.00000
|
|
41 -0.0001 0.00000
|
|
42 -0.0001 0.00000
|
|
43 0.0002 0.00000
|
|
44 0.1307 0.00000
|
|
45 0.1376 0.00000
|
|
46 0.0817 0.00000
|
|
47 0.0048 0.00000
|
|
48 -0.0079 0.00000
|
|
49 -0.0074 0.00000
|
|
50 0.0025 0.00000
|
|
51 -0.0001 0.00000
|
|
52 -0.0027 0.00000
|
|
53 0.0072 0.00000
|
|
54 0.0078 0.00000
|
|
55 -0.0050 0.00000
|
|
56 -0.0815 0.00000
|
|
57 -0.1374 0.00000
|
|
58 -0.1305 0.00000
|
|
59 0.3243 0.00000
|
|
60 0.3312 0.00000
|
|
61 0.3028 0.00000
|
|
62 -0.0046 0.00000
|
|
63 0.0060 0.00000
|
|
64 0.0085 0.00000
|
|
65 0.0104 0.00000
|
|
66 0.0081 0.00000
|
|
67 0.0028 0.00000
|
|
68 -0.0060 0.00000
|
|
69 0.0578 0.00000
|
|
70 0.0415 0.00000
|
|
71 -0.0018 0.00000
|
|
72 0.0105 0.00000
|
|
73 0.0015 0.00000
|
|
74 0.0139 0.00000
|
|
75 -0.0088 0.00000
|
|
76 -0.0011 0.00000
|
|
77 -0.0001 0.00000
|
|
78 -0.0001 0.00000
|
|
79 0.0009 0.00000
|
|
80 0.0086 0.00000
|
|
81 -0.0141 0.00000
|
|
82 -0.0016 0.00000
|
|
83 -0.0107 0.00000
|
|
84 0.0016 0.00000
|
|
85 -0.0416 0.00000
|
|
86 -0.0580 0.00000
|
|
87 0.0058 0.00000
|
|
88 -0.0029 0.00000
|
|
89 -0.0082 0.00000
|
|
90 -0.0104 0.00000
|
|
91 -0.0087 0.00000
|
|
92 -0.0062 0.00000
|
|
93 0.0045 0.00000
|
|
94 -0.3022 0.00000
|
|
95 -0.3304 0.00000
|
|
96 -0.3236 0.00000
|
|
97 0.0000 0.00000
|
|
98 0.0219 0.00000
|
|
99 0.0000 0.00000
|
|
100 -0.0219 0.00000
|
|
101 0.0257 0.00000
|
|
102 0.0000 0.00000
|
|
103 -0.0257 0.00000
|
|
104 0.0000 0.00000
|
|
105 0.0278 0.00000
|
|
106 0.0000 0.00000
|
|
107 -0.0278 0.00000
|
|
108 -0.0178 0.00000
|
|
109 0.0694 0.00000
|
|
110 0.0000 0.00000
|
|
111 0.0000 0.00000
|
|
112 -0.0695 0.00000
|
|
113 0.0178 0.00000
|
|
114 -0.0043 0.00000
|
|
115 0.0000 0.00000
|
|
116 0.0043 0.00000
|
|
117 0.0320 0.00000
|
|
118 0.0000 0.00000
|
|
119 -0.0320 0.00000
|
|
120 -0.0044 0.00000
|
|
121 0.0000 0.00000
|
|
122 0.0044 0.00000
|
|
123 -0.0037 0.00000
|
|
124 0.0708 0.00000
|
|
125 0.0000 0.00000
|
|
126 0.0000 0.00000
|
|
127 -0.0708 0.00000
|
|
128 0.0037 0.00000
|
|
129 -0.0090 0.00000
|
|
130 0.0000 0.00000
|
|
131 0.0090 0.00000
|
|
132 0.0000 0.00000
|
|
133 -0.0057 0.00000
|
|
134 0.0000 0.00000
|
|
135 0.0057 0.00000
|
|
136 0.0053 0.00000
|
|
137 0.0000 0.00000
|
|
138 -0.0053 0.00000
|
|
139 0.0007 0.00000
|
|
140 -0.0123 0.00000
|
|
141 0.0000 0.00000
|
|
142 0.0000 0.00000
|
|
143 0.0123 0.00000
|
|
144 -0.0007 0.00000
|
|
145 -0.0168 0.00000
|
|
146 -0.0078 0.00000
|
|
147 0.0000 0.00000
|
|
148 0.0000 0.00000
|
|
149 0.0078 0.00000
|
|
150 0.0168 0.00000
|
|
151 0.0118 0.00000
|
|
152 0.0000 0.00000
|
|
153 -0.0118 0.00000
|
|
154 -0.0030 0.00000
|
|
155 0.0000 0.00000
|
|
156 0.0030 0.00000
|
|
157 -0.0439 0.00000
|
|
158 -0.0388 0.00000
|
|
159 0.0000 0.00000
|
|
160 0.0000 0.00000
|
|
161 0.0388 0.00000
|
|
162 0.0439 0.00000
|
|
163 -0.0340 0.00000
|
|
164 0.0000 0.00000
|
|
165 0.0340 0.00000
|
|
166 -0.0213 0.00000
|
|
167 0.0000 0.00000
|
|
168 0.0213 0.00000
|
|
169 -0.0265 0.00000
|
|
170 0.0000 0.00000
|
|
171 0.0266 0.00000
|
|
172 -0.0722 0.00000
|
|
173 -0.0254 0.00000
|
|
174 0.0000 0.00000
|
|
175 0.0000 0.00000
|
|
176 0.0254 0.00000
|
|
177 0.0722 0.00000
|
|
178 -0.0365 0.00000
|
|
179 0.0147 0.00000
|
|
180 0.0000 0.00000
|
|
181 0.0000 0.00000
|
|
182 -0.0148 0.00000
|
|
183 0.0365 0.00000
|
|
184 -0.0001 0.00000
|
|
185 0.0000 0.00000
|
|
186 0.0001 0.00000
|
|
187 -0.0176 0.00000
|
|
188 0.0000 0.00000
|
|
189 0.0176 0.00000
|
|
190 -0.0227 0.00000
|
|
191 0.0000 0.00000
|
|
192 0.0227 0.00000
|
|
193 0.0200 0.00000
|
|
194 0.0000 0.00000
|
|
195 -0.0200 0.00000
|
|
196 0.0028 0.00000
|
|
197 0.0000 0.00000
|
|
198 -0.0028 0.00000
|
|
199 0.0201 0.00000
|
|
200 0.0000 0.00000
|
|
201 -0.0201 0.00000
|
|
202 0.0000 0.00000
|
|
203 -0.0459 0.00000
|
|
204 -0.0480 0.00000
|
|
205 0.0000 0.00000
|
|
206 0.0000 0.00000
|
|
207 0.0480 0.00000
|
|
208 0.0459 0.00000
|
|
209 -0.0001 0.00000
|
|
210 0.0000 0.00000
|
|
211 0.0001 0.00000
|
|
212 0.0000 0.00000
|
|
213 0.0000 0.00000
|
|
214 0.0200 0.00000
|
|
215 0.0000 0.00000
|
|
216 -0.0200 0.00000
|
|
217 -0.0544 0.00000
|
|
218 0.0000 0.00000
|
|
219 0.0544 0.00000
|
|
220 0.0201 0.00000
|
|
221 0.0000 0.00000
|
|
222 -0.0201 0.00000
|
|
223 0.0000 0.00000
|
|
224 0.0000 0.00000
|
|
225 0.0000 0.00000
|
|
226 -0.0957 0.00000
|
|
227 0.0000 0.00000
|
|
228 0.0957 0.00000
|
|
229 -0.1430 0.00000
|
|
230 0.0000 0.00000
|
|
231 0.0000 0.00000
|
|
232 0.1430 0.00000
|
|
233 -0.0001 0.00000
|
|
234 0.0000 0.00000
|
|
235 0.0001 0.00000
|
|
236 -0.1105 0.00000
|
|
237 0.0000 0.00000
|
|
238 0.1105 0.00000
|
|
239 -0.0218 0.00000
|
|
240 0.0000 0.00000
|
|
241 0.0218 0.00000
|
|
242 -0.1210 0.00000
|
|
243 -0.0830 0.00000
|
|
244 0.0000 0.00000
|
|
245 0.0000 0.00000
|
|
246 0.0830 0.00000
|
|
247 0.1210 0.00000
|
|
248 -0.0757 0.00000
|
|
249 -0.0818 0.00000
|
|
250 -0.0464 0.00000
|
|
251 0.0463 0.00000
|
|
252 0.0818 0.00000
|
|
253 0.0757 0.00000
|
|
254 -0.1467 0.00000
|
|
255 -0.0183 0.00000
|
|
256 0.0000 0.00000
|
|
257 0.0000 0.00000
|
|
258 0.0183 0.00000
|
|
259 0.1467 0.00000
|
|
260 -0.0345 0.00000
|
|
261 0.0000 0.00000
|
|
262 0.0345 0.00000
|
|
263 -0.1227 0.00000
|
|
264 -0.1254 0.00000
|
|
265 -0.0020 0.00000
|
|
266 -0.0001 0.00000
|
|
267 0.1271 0.00000
|
|
268 0.1226 0.00000
|
|
269 -0.0748 0.00000
|
|
270 -0.0115 0.00000
|
|
271 0.0199 0.00000
|
|
272 0.0243 0.00000
|
|
|
|
k-point 3 : 0.2500 -0.2500 0.2500
|
|
band No. band energies occupation
|
|
1 -0.0001 0.00000
|
|
2 0.0000 0.00000
|
|
3 0.0000 0.00000
|
|
4 0.0000 0.00000
|
|
5 0.0662 0.00000
|
|
6 0.0624 0.00000
|
|
7 0.0337 0.00000
|
|
8 0.0009 0.00000
|
|
9 -0.0001 0.00000
|
|
10 -0.0011 0.00000
|
|
11 -0.0337 0.00000
|
|
12 -0.0623 0.00000
|
|
13 -0.0661 0.00000
|
|
14 0.1425 0.00000
|
|
15 0.1541 0.00000
|
|
16 0.0179 0.00000
|
|
17 0.0030 0.00000
|
|
18 -0.0019 0.00000
|
|
19 -0.0009 0.00000
|
|
20 -0.0175 0.00000
|
|
21 0.0000 0.00000
|
|
22 0.0174 0.00000
|
|
23 0.0008 0.00000
|
|
24 0.0018 0.00000
|
|
25 -0.0032 0.00000
|
|
26 -0.0178 0.00000
|
|
27 -0.1540 0.00000
|
|
28 -0.1423 0.00000
|
|
29 0.0822 0.00000
|
|
30 0.0975 0.00000
|
|
31 0.0254 0.00000
|
|
32 -0.0132 0.00000
|
|
33 0.0027 0.00000
|
|
34 -0.0001 0.00000
|
|
35 -0.0001 0.00000
|
|
36 -0.0029 0.00000
|
|
37 0.0130 0.00000
|
|
38 -0.0255 0.00000
|
|
39 -0.0972 0.00000
|
|
40 -0.0819 0.00000
|
|
41 -0.0001 0.00000
|
|
42 -0.0001 0.00000
|
|
43 0.0002 0.00000
|
|
44 0.1307 0.00000
|
|
45 0.1376 0.00000
|
|
46 0.0817 0.00000
|
|
47 0.0048 0.00000
|
|
48 -0.0079 0.00000
|
|
49 -0.0074 0.00000
|
|
50 0.0025 0.00000
|
|
51 -0.0001 0.00000
|
|
52 -0.0027 0.00000
|
|
53 0.0072 0.00000
|
|
54 0.0078 0.00000
|
|
55 -0.0050 0.00000
|
|
56 -0.0815 0.00000
|
|
57 -0.1374 0.00000
|
|
58 -0.1305 0.00000
|
|
59 0.3243 0.00000
|
|
60 0.3312 0.00000
|
|
61 0.3028 0.00000
|
|
62 -0.0046 0.00000
|
|
63 0.0060 0.00000
|
|
64 0.0085 0.00000
|
|
65 0.0104 0.00000
|
|
66 0.0081 0.00000
|
|
67 0.0028 0.00000
|
|
68 -0.0060 0.00000
|
|
69 0.0579 0.00000
|
|
70 0.0415 0.00000
|
|
71 -0.0018 0.00000
|
|
72 0.0105 0.00000
|
|
73 0.0015 0.00000
|
|
74 0.0139 0.00000
|
|
75 -0.0089 0.00000
|
|
76 -0.0011 0.00000
|
|
77 -0.0001 0.00000
|
|
78 -0.0001 0.00000
|
|
79 0.0009 0.00000
|
|
80 0.0087 0.00000
|
|
81 -0.0142 0.00000
|
|
82 -0.0017 0.00000
|
|
83 -0.0107 0.00000
|
|
84 0.0016 0.00000
|
|
85 -0.0416 0.00000
|
|
86 -0.0580 0.00000
|
|
87 0.0058 0.00000
|
|
88 -0.0029 0.00000
|
|
89 -0.0082 0.00000
|
|
90 -0.0104 0.00000
|
|
91 -0.0087 0.00000
|
|
92 -0.0062 0.00000
|
|
93 0.0045 0.00000
|
|
94 -0.3022 0.00000
|
|
95 -0.3304 0.00000
|
|
96 -0.3236 0.00000
|
|
97 0.0000 0.00000
|
|
98 0.0219 0.00000
|
|
99 0.0000 0.00000
|
|
100 -0.0219 0.00000
|
|
101 0.0257 0.00000
|
|
102 0.0000 0.00000
|
|
103 -0.0257 0.00000
|
|
104 0.0000 0.00000
|
|
105 0.0278 0.00000
|
|
106 0.0000 0.00000
|
|
107 -0.0278 0.00000
|
|
108 -0.0178 0.00000
|
|
109 0.0694 0.00000
|
|
110 0.0000 0.00000
|
|
111 0.0000 0.00000
|
|
112 -0.0695 0.00000
|
|
113 0.0178 0.00000
|
|
114 -0.0043 0.00000
|
|
115 0.0000 0.00000
|
|
116 0.0043 0.00000
|
|
117 0.0320 0.00000
|
|
118 0.0000 0.00000
|
|
119 -0.0320 0.00000
|
|
120 -0.0044 0.00000
|
|
121 0.0000 0.00000
|
|
122 0.0044 0.00000
|
|
123 -0.0037 0.00000
|
|
124 0.0708 0.00000
|
|
125 0.0000 0.00000
|
|
126 0.0000 0.00000
|
|
127 -0.0708 0.00000
|
|
128 0.0037 0.00000
|
|
129 -0.0090 0.00000
|
|
130 0.0000 0.00000
|
|
131 0.0090 0.00000
|
|
132 0.0000 0.00000
|
|
133 -0.0057 0.00000
|
|
134 0.0000 0.00000
|
|
135 0.0057 0.00000
|
|
136 0.0053 0.00000
|
|
137 0.0000 0.00000
|
|
138 -0.0053 0.00000
|
|
139 0.0007 0.00000
|
|
140 -0.0123 0.00000
|
|
141 0.0000 0.00000
|
|
142 0.0000 0.00000
|
|
143 0.0123 0.00000
|
|
144 -0.0007 0.00000
|
|
145 -0.0168 0.00000
|
|
146 -0.0078 0.00000
|
|
147 0.0000 0.00000
|
|
148 0.0000 0.00000
|
|
149 0.0078 0.00000
|
|
150 0.0168 0.00000
|
|
151 0.0118 0.00000
|
|
152 0.0000 0.00000
|
|
153 -0.0118 0.00000
|
|
154 -0.0030 0.00000
|
|
155 0.0000 0.00000
|
|
156 0.0030 0.00000
|
|
157 -0.0439 0.00000
|
|
158 -0.0388 0.00000
|
|
159 0.0000 0.00000
|
|
160 0.0000 0.00000
|
|
161 0.0388 0.00000
|
|
162 0.0439 0.00000
|
|
163 -0.0340 0.00000
|
|
164 0.0000 0.00000
|
|
165 0.0340 0.00000
|
|
166 -0.0213 0.00000
|
|
167 0.0000 0.00000
|
|
168 0.0213 0.00000
|
|
169 -0.0265 0.00000
|
|
170 0.0000 0.00000
|
|
171 0.0265 0.00000
|
|
172 -0.0722 0.00000
|
|
173 -0.0254 0.00000
|
|
174 0.0000 0.00000
|
|
175 0.0000 0.00000
|
|
176 0.0254 0.00000
|
|
177 0.0722 0.00000
|
|
178 -0.0365 0.00000
|
|
179 0.0147 0.00000
|
|
180 0.0000 0.00000
|
|
181 0.0000 0.00000
|
|
182 -0.0147 0.00000
|
|
183 0.0365 0.00000
|
|
184 -0.0001 0.00000
|
|
185 0.0000 0.00000
|
|
186 0.0001 0.00000
|
|
187 -0.0176 0.00000
|
|
188 0.0000 0.00000
|
|
189 0.0176 0.00000
|
|
190 -0.0227 0.00000
|
|
191 0.0000 0.00000
|
|
192 0.0227 0.00000
|
|
193 0.0200 0.00000
|
|
194 0.0000 0.00000
|
|
195 -0.0200 0.00000
|
|
196 0.0028 0.00000
|
|
197 0.0000 0.00000
|
|
198 -0.0028 0.00000
|
|
199 0.0201 0.00000
|
|
200 0.0000 0.00000
|
|
201 -0.0201 0.00000
|
|
202 0.0000 0.00000
|
|
203 -0.0459 0.00000
|
|
204 -0.0480 0.00000
|
|
205 0.0000 0.00000
|
|
206 0.0000 0.00000
|
|
207 0.0480 0.00000
|
|
208 0.0459 0.00000
|
|
209 -0.0001 0.00000
|
|
210 0.0000 0.00000
|
|
211 0.0001 0.00000
|
|
212 0.0000 0.00000
|
|
213 0.0000 0.00000
|
|
214 0.0200 0.00000
|
|
215 0.0000 0.00000
|
|
216 -0.0200 0.00000
|
|
217 -0.0544 0.00000
|
|
218 0.0000 0.00000
|
|
219 0.0544 0.00000
|
|
220 0.0201 0.00000
|
|
221 0.0000 0.00000
|
|
222 -0.0201 0.00000
|
|
223 0.0000 0.00000
|
|
224 0.0000 0.00000
|
|
225 0.0000 0.00000
|
|
226 -0.0957 0.00000
|
|
227 0.0000 0.00000
|
|
228 0.0957 0.00000
|
|
229 -0.1430 0.00000
|
|
230 0.0000 0.00000
|
|
231 0.0000 0.00000
|
|
232 0.1430 0.00000
|
|
233 -0.0001 0.00000
|
|
234 0.0000 0.00000
|
|
235 0.0001 0.00000
|
|
236 -0.1105 0.00000
|
|
237 0.0000 0.00000
|
|
238 0.1105 0.00000
|
|
239 -0.0218 0.00000
|
|
240 0.0000 0.00000
|
|
241 0.0218 0.00000
|
|
242 -0.1210 0.00000
|
|
243 -0.0830 0.00000
|
|
244 0.0000 0.00000
|
|
245 0.0000 0.00000
|
|
246 0.0830 0.00000
|
|
247 0.1210 0.00000
|
|
248 -0.0757 0.00000
|
|
249 -0.0818 0.00000
|
|
250 -0.0463 0.00000
|
|
251 0.0463 0.00000
|
|
252 0.0818 0.00000
|
|
253 0.0757 0.00000
|
|
254 -0.1467 0.00000
|
|
255 -0.0183 0.00000
|
|
256 0.0000 0.00000
|
|
257 0.0000 0.00000
|
|
258 0.0183 0.00000
|
|
259 0.1467 0.00000
|
|
260 -0.0346 0.00000
|
|
261 0.0000 0.00000
|
|
262 0.0346 0.00000
|
|
263 -0.1214 0.00000
|
|
264 -0.1296 0.00000
|
|
265 0.0007 0.00000
|
|
266 0.0005 0.00000
|
|
267 0.1246 0.00000
|
|
268 0.1249 0.00000
|
|
269 0.0153 0.00000
|
|
270 0.0056 0.00000
|
|
271 -0.0105 0.00000
|
|
272 0.0092 0.00000
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.08: real time 0.08
|
|
FORNL : cpu time 8.33: real time 8.36
|
|
STRESS: cpu time 16.51: real time 16.57
|
|
FORCOR: cpu time 0.69: real time 0.69
|
|
FORLOC: cpu time 0.08: real time 0.08
|
|
FORNL : cpu time 8.03: real time 8.06
|
|
STRESS: cpu time 16.56: real time 16.62
|
|
FORCOR: cpu time 0.69: real time 0.69
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 33 DIRECTION 1 (eV/Angst):
|
|
-----------------------------------------------------------------------------
|
|
-1.46473 0.41269 0.41269
|
|
0.11995 -1.05275 0.03421
|
|
0.11995 0.03421 -1.05275
|
|
|
|
|
|
POSITION FORCE-CONSTANT FOR ION 33 DIRECTION 1 (eV/Angst/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
0.00000 0.00000 0.00000 -0.008036 -0.041286 -0.041286
|
|
5.69030 0.00000 0.00000 -0.008180 0.041697 0.041697
|
|
0.00000 5.69030 0.00000 -0.008036 0.041839 -0.041417
|
|
5.69030 5.69030 0.00000 -0.008361 -0.041333 0.041497
|
|
0.00000 0.00000 5.69030 -0.008036 -0.041417 0.041839
|
|
5.69030 0.00000 5.69030 -0.008361 0.041497 -0.041333
|
|
0.00000 5.69030 5.69030 -0.007519 0.041440 0.041440
|
|
5.69030 5.69030 5.69030 -0.008021 -0.041646 -0.041646
|
|
0.00000 2.84515 2.84515 0.459456 -0.000105 -0.000105
|
|
5.69030 2.84515 2.84515 0.474957 0.000305 0.000305
|
|
0.00000 8.53545 2.84515 0.002595 0.000106 -0.000073
|
|
5.69030 8.53545 2.84515 0.004646 -0.000432 -0.000234
|
|
0.00000 2.84515 8.53545 0.002595 -0.000073 0.000106
|
|
5.69030 2.84515 8.53545 0.004646 -0.000234 -0.000432
|
|
0.00000 8.53545 8.53545 0.000983 0.000677 0.000677
|
|
5.69030 8.53545 8.53545 -0.000271 -0.000330 -0.000330
|
|
2.84515 0.00000 2.84515 0.180032 -0.000845 -0.000723
|
|
8.53545 0.00000 2.84515 -0.091203 -0.002420 0.000780
|
|
2.84515 5.69030 2.84515 0.180745 0.000816 0.000714
|
|
8.53545 5.69030 2.84515 -0.091106 0.001262 -0.000137
|
|
2.84515 0.00000 8.53545 0.021309 -0.000110 0.000522
|
|
8.53545 0.00000 8.53545 -0.022060 -0.000731 -0.000402
|
|
2.84515 5.69030 8.53545 0.020846 -0.000120 -0.000080
|
|
8.53545 5.69030 8.53545 -0.021898 0.000223 -0.000077
|
|
2.84515 2.84515 0.00000 0.180032 -0.000723 -0.000845
|
|
8.53545 2.84515 0.00000 -0.091203 0.000780 -0.002420
|
|
2.84515 8.53545 0.00000 0.021309 0.000522 -0.000110
|
|
8.53545 8.53545 0.00000 -0.022060 -0.000402 -0.000731
|
|
2.84515 2.84515 5.69030 0.180745 0.000714 0.000816
|
|
8.53545 2.84515 5.69030 -0.091106 -0.000137 0.001262
|
|
2.84515 8.53545 5.69030 0.020846 -0.000080 -0.000120
|
|
8.53545 8.53545 5.69030 -0.021898 -0.000077 0.000223
|
|
2.84515 2.84515 2.84515 -2.314422 0.001486 0.001486
|
|
8.53545 2.84515 2.84515 0.116280 0.000001 0.000001
|
|
2.84515 8.53545 2.84515 -0.046590 0.000052 0.000021
|
|
8.53545 8.53545 2.84515 0.057823 -0.000032 -0.000006
|
|
2.84515 2.84515 8.53545 -0.046590 0.000021 0.000052
|
|
8.53545 2.84515 8.53545 0.057823 -0.000006 -0.000032
|
|
2.84515 8.53545 8.53545 -0.015688 0.000000 0.000000
|
|
8.53545 8.53545 8.53545 0.015888 0.000006 0.000006
|
|
2.84515 0.00000 0.00000 -0.073157 -0.000096 -0.000096
|
|
8.53545 0.00000 0.00000 0.046890 -0.000082 -0.000082
|
|
2.84515 5.69030 0.00000 -0.073010 0.000041 -0.000114
|
|
8.53545 5.69030 0.00000 0.046755 -0.000140 0.000053
|
|
2.84515 0.00000 5.69030 -0.073010 -0.000114 0.000041
|
|
8.53545 0.00000 5.69030 0.046755 0.000053 -0.000140
|
|
2.84515 5.69030 5.69030 -0.072828 0.000033 0.000033
|
|
8.53545 5.69030 5.69030 0.046859 0.000036 0.000036
|
|
0.00000 2.84515 0.00000 0.131269 -0.000033 0.192509
|
|
5.69030 2.84515 0.00000 0.131132 -0.000146 -0.192489
|
|
0.00000 8.53545 0.00000 -0.000735 0.000079 0.016740
|
|
5.69030 8.53545 0.00000 -0.001199 -0.000084 -0.016845
|
|
0.00000 2.84515 5.69030 0.131406 -0.000087 -0.192581
|
|
5.69030 2.84515 5.69030 0.131195 -0.000077 0.192383
|
|
0.00000 8.53545 5.69030 -0.000823 0.000041 -0.016391
|
|
5.69030 8.53545 5.69030 -0.001327 -0.000127 0.016469
|
|
0.00000 0.00000 2.84515 0.131269 0.192509 -0.000033
|
|
5.69030 0.00000 2.84515 0.131132 -0.192489 -0.000146
|
|
0.00000 5.69030 2.84515 0.131406 -0.192581 -0.000087
|
|
5.69030 5.69030 2.84515 0.131195 0.192383 -0.000077
|
|
0.00000 0.00000 8.53545 -0.000735 0.016740 0.000079
|
|
5.69030 0.00000 8.53545 -0.001199 -0.016845 -0.000084
|
|
0.00000 5.69030 8.53545 -0.000823 -0.016391 0.000041
|
|
5.69030 5.69030 8.53545 -0.001327 0.016469 -0.000127
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 0.000000 0.000000
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LATTYP: Found a simple cubic cell.
|
|
ALAT = 11.3806029524
|
|
|
|
Lattice vectors:
|
|
|
|
A1 = ( 11.3806029524, 0.0000000000, 0.0000000000)
|
|
A2 = ( 0.0000000000, 11.3806029524, 0.0000000000)
|
|
A3 = ( 0.0000000000, 0.0000000000, 11.3806029524)
|
|
Subroutine PRICEL returns following result:
|
|
|
|
LATTYP: Found a face centered cubic cell.
|
|
ALAT = 5.6903014762
|
|
|
|
Lattice vectors:
|
|
|
|
A1 = ( 2.8451507381, 2.8451507381, 0.0000000000)
|
|
A2 = ( 2.8451507381, 0.0000000000, -2.8451507381)
|
|
A3 = ( 0.0000000000, 2.8451507381, -2.8451507381)
|
|
|
|
32 primitive cells build up your supercell.
|
|
|
|
|
|
Analysis of symmetry for initial positions (statically):
|
|
|
|
Routine SETGRP: Setting up the symmetry group for a
|
|
simple cubic supercell.
|
|
|
|
|
|
Subroutine GETGRP returns: Found 48 space group operations
|
|
(whereof 48 operations were pure point group operations)
|
|
out of a pool of 48 trial point group operations.
|
|
|
|
|
|
The static configuration has the point symmetry O_h .
|
|
|
|
Analysis of symmetry for dynamics (positions and initial velocities):
|
|
|
|
Subroutine DYNSYM returns: Found 48 space group operations
|
|
(whereof 48 operations were pure point group operations)
|
|
out of a pool of 48 trial space group operations
|
|
(whereof 48 operations were pure point group operations)
|
|
and found also 32 'primitive' translations
|
|
|
|
|
|
The dynamic configuration has the point symmetry O_h .
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 1 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 2 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 3 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 4 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 5 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 6 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 7 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 8 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 9 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 10 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 11 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 12 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 13 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 14 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 15 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 16 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 17 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 18 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 19 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 20 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 21 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 22 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 23 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 24 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 25 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 26 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 27 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 28 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 29 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 30 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 31 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 32 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 33 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 34 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 35 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 36 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 37 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 38 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 39 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 40 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 41 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 42 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 43 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 44 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 45 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 46 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 47 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 48 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 49 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 50 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 51 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 52 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 53 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 54 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 55 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 56 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 57 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 58 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 59 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 60 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 61 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 62 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 63 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
INTERNAL STRAIN TENSOR FOR ION 64 for displacements in x,y,z (eV/Angst):
|
|
X Y Z XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
SECOND DERIVATIVES (NOT SYMMETRIZED)
|
|
------------------------------------
|
|
1X 1Y 1Z 2X 2Y 2Z 3X 3Y 3Z 4X 4Y 4Z 5X 5Y 5Z 6X 6Y 6Z 7X 7Y 7Z 8X 8Y 8Z 9X 9Y 9Z 10X 10Y 10Z 11X 11Y 11Z 12X 12Y 12Z 13X 13Y 13Z 14X 14Y 14Z 15X 15Y 15Z 16X 16Y 16Z 17X 17Y 17Z 18X 18Y 18Z 19X 19Y 19Z 20X 20Y 20Z 21X 21Y 21Z 22X 22Y 22Z 23X 23Y 23Z 24X 24Y 24Z 25X 25Y 25Z 26X 26Y 26Z 27X 27Y 27Z 28X 28Y 28Z 29X 29Y 29Z 30X 30Y 30Z 31X 31Y 31Z 32X 32Y 32Z 33X 33Y 33Z 34X 34Y 34Z 35X 35Y 35Z 36X 36Y 36Z 37X 37Y 37Z 38X 38Y 38Z 39X 39Y 39Z 40X 40Y 40Z 41X 41Y 41Z 42X 42Y 42Z 43X 43Y 43Z 44X 44Y 44Z 45X 45Y 45Z 46X 46Y 46Z 47X 47Y 47Z 48X 48Y 48Z 49X 49Y 49Z 50X 50Y 50Z 51X 51Y 51Z 52X 52Y 52Z 53X 53Y 53Z 54X 54Y 54Z 55X 55Y 55Z 56X 56Y 56Z 57X 57Y 57Z 58X 58Y 58Z 59X 59Y 59Z 60X 60Y 60Z 61X 61Y 61Z 62X 62Y 62Z 63X 63Y 63Z 64X 64Y 64Z
|
|
1X -1.843366 0.000000 0.000000 0.304684 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 -0.015474 0.000000 0.000000 0.014665 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.049166 0.000000 0.189862 0.049166 0.000000 -0.189862 -0.000912 0.000000 -0.001779 -0.000912 0.000000 0.001779 0.049166 0.000000 -0.189862 0.049166 0.000000 0.189862 -0.000912 0.000000 0.001779 -0.000912 0.000000 -0.001779 0.049166 0.189862 0.000000 0.049166 -0.189862 0.000000 0.049166 -0.189862 0.000000 0.049166 0.189862 0.000000 -0.000912 -0.001779 0.000000 -0.000912 0.001779 0.000000 -0.000912 0.001779 0.000000 -0.000912 -0.001779 0.000000 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 0.042743 -0.007229 0.042743 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 -0.042743 0.042743 -0.007229 0.042743 -0.042743 -0.007229 0.042743 0.042743 -0.007229 -0.042743 -0.042743 0.470175 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 -0.000190 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000
|
|
1Y 0.000000 -1.843366 0.000000 0.000000 -0.004623 0.000000 0.000000 0.304684 0.000000 0.000000 0.012284 0.000000 0.000000 -0.004623 0.000000 0.000000 -0.015474 0.000000 0.000000 0.012284 0.000000 0.000000 0.014665 0.000000 0.000000 0.049166 0.189862 0.000000 -0.000912 -0.001779 0.000000 0.049166 -0.189862 0.000000 -0.000912 0.001779 0.000000 0.049166 -0.189862 0.000000 -0.000912 0.001779 0.000000 0.049166 0.189862 0.000000 -0.000912 -0.001779 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.189862 0.049166 0.000000 -0.189862 0.049166 0.000000 -0.189862 0.049166 0.000000 0.189862 0.049166 0.000000 -0.001779 -0.000912 0.000000 0.001779 -0.000912 0.000000 0.001779 -0.000912 0.000000 -0.001779 -0.000912 0.000000 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 -0.042743 0.042743 -0.007229 0.042743 -0.042743 -0.007229 0.042743 -0.042743 -0.007229 0.042743 0.042743 -0.007229 0.042743 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 -0.042743 0.000000 0.174439 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.095419 0.000000 0.000000 0.020118 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.022644 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000
|
|
1Z 0.000000 0.000000 -1.843366 0.000000 0.000000 -0.004623 0.000000 0.000000 -0.004623 0.000000 0.000000 -0.015474 0.000000 0.000000 0.304684 0.000000 0.000000 0.012284 0.000000 0.000000 0.012284 0.000000 0.000000 0.014665 0.000000 0.189862 0.049166 0.000000 -0.001779 -0.000912 0.000000 -0.189862 0.049166 0.000000 0.001779 -0.000912 0.000000 -0.189862 0.049166 0.000000 0.001779 -0.000912 0.000000 0.189862 0.049166 0.000000 -0.001779 -0.000912 0.189862 0.000000 0.049166 -0.189862 0.000000 0.049166 -0.001779 0.000000 -0.000912 0.001779 0.000000 -0.000912 -0.189862 0.000000 0.049166 0.189862 0.000000 0.049166 0.001779 0.000000 -0.000912 -0.001779 0.000000 -0.000912 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 -0.042743 -0.042743 -0.007229 0.042743 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 0.042743 0.042743 -0.007229 0.042743 0.042743 -0.007229 -0.042743 0.042743 -0.007229 0.042743 -0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.000000 0.000000 0.174439 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.022644 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190
|
|
2X 0.304684 0.000000 0.000000 -1.843366 0.000000 0.000000 0.012284 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 -0.004623 0.000000 0.000000 0.014665 0.000000 0.000000 -0.015474 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.049166 0.000000 -0.189862 0.049166 0.000000 0.189862 -0.000912 0.000000 0.001779 -0.000912 0.000000 -0.001779 0.049166 0.000000 0.189862 0.049166 0.000000 -0.189862 -0.000912 0.000000 -0.001779 -0.000912 0.000000 0.001779 0.049166 -0.189862 0.000000 0.049166 0.189862 0.000000 0.049166 0.189862 0.000000 0.049166 -0.189862 0.000000 -0.000912 0.001779 0.000000 -0.000912 -0.001779 0.000000 -0.000912 -0.001779 0.000000 -0.000912 0.001779 0.000000 -0.007229 0.042743 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 0.042743 -0.042743 -0.007229 0.042743 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 0.042743 0.470175 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 -0.000190 0.000000 0.000000 -0.095419 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 0.174439 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 0.174439 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 0.174439 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000
|
|
2Y 0.000000 -0.004623 0.000000 0.000000 -1.843366 0.000000 0.000000 0.012284 0.000000 0.000000 0.304684 0.000000 0.000000 -0.015474 0.000000 0.000000 -0.004623 0.000000 0.000000 0.014665 0.000000 0.000000 0.012284 0.000000 0.000000 -0.000912 -0.001779 0.000000 0.049166 0.189862 0.000000 -0.000912 0.001779 0.000000 0.049166 -0.189862 0.000000 -0.000912 0.001779 0.000000 0.049166 -0.189862 0.000000 -0.000912 -0.001779 0.000000 0.049166 0.189862 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 -0.189862 0.049166 0.000000 0.189862 0.049166 0.000000 0.189862 0.049166 0.000000 -0.189862 0.049166 0.000000 0.001779 -0.000912 0.000000 -0.001779 -0.000912 0.000000 -0.001779 -0.000912 0.000000 0.001779 -0.000912 0.000000 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 0.042743 -0.007229 0.042743 0.042743 -0.007229 0.042743 -0.042743 -0.007229 0.042743 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 -0.042743 0.000000 0.174439 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.095419 0.000000 0.000000 0.020118 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.022644 0.000000 0.000000 0.004860 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.470175 0.000000 0.000000 -0.000190 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 0.004860 0.000000 0.000000 0.020118 0.000000 0.000000 0.174439 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.095419 0.000000 0.000000 0.020118 0.000000 0.000000 0.174439 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.095419 0.000000
|
|
2Z 0.000000 0.000000 -0.004623 0.000000 0.000000 -1.843366 0.000000 0.000000 -0.015474 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 0.304684 0.000000 0.000000 0.014665 0.000000 0.000000 0.012284 0.000000 -0.001779 -0.000912 0.000000 0.189862 0.049166 0.000000 0.001779 -0.000912 0.000000 -0.189862 0.049166 0.000000 0.001779 -0.000912 0.000000 -0.189862 0.049166 0.000000 -0.001779 -0.000912 0.000000 0.189862 0.049166 -0.189862 0.000000 0.049166 0.189862 0.000000 0.049166 0.001779 0.000000 -0.000912 -0.001779 0.000000 -0.000912 0.189862 0.000000 0.049166 -0.189862 0.000000 0.049166 -0.001779 0.000000 -0.000912 0.001779 0.000000 -0.000912 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.042743 -0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 0.042743 -0.007229 -0.042743 0.042743 -0.007229 -0.042743 0.042743 -0.007229 0.042743 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 -0.042743 -0.007229 0.000000 0.000000 0.174439 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 0.174439 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.095419 0.000000 0.000000 0.004860 0.000000 0.000000 0.470175 0.000000 0.000000 -0.000190 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 0.470175 0.000000 0.000000 -0.000190 0.000000 0.000000 0.004860
|
|
3X -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 -1.843366 0.000000 0.000000 0.304684 0.000000 0.000000 -0.015474 0.000000 0.000000 0.014665 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.000912 0.000000 -0.001779 -0.000912 0.000000 0.001779 0.049166 0.000000 0.189862 0.049166 0.000000 -0.189862 -0.000912 0.000000 0.001779 -0.000912 0.000000 -0.001779 0.049166 0.000000 -0.189862 0.049166 0.000000 0.189862 0.049166 -0.189862 0.000000 0.049166 0.189862 0.000000 0.049166 0.189862 0.000000 0.049166 -0.189862 0.000000 -0.000912 0.001779 0.000000 -0.000912 -0.001779 0.000000 -0.000912 -0.001779 0.000000 -0.000912 0.001779 0.000000 -0.007229 0.042743 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 0.042743 -0.007229 0.042743 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 0.042743 -0.042743 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 0.470175 0.000000 0.000000 0.470175 0.000000 0.000000 -0.000190 0.000000 0.000000 -0.000190 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000 0.020118 0.000000 0.000000 -0.022644 0.000000 0.000000 0.174439 0.000000 0.000000 -0.095419 0.000000 0.000000
|
|
3Y 0.000000 0.304684 0.000000 0.000000 0.012284 0.000000 0.000000 -1.843366 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 0.014665 0.000000 0.000000 -0.004623 0.000000 0.000000 -0.015474 0.000000 0.000000 0.049166 -0.189862 0.000000 -0.000912 0.001779 0.000000 0.049166 0.189862 0.000000 -0.000912 -0.001779 0.000000 0.049166 0.189862 0.000000 -0.000912 -0.001779 0.000000 0.049166 -0.189862 0.000000 -0.000912 0.001779 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 -0.189862 0.049166 0.000000 0.189862 0.049166 0.000000 0.189862 0.049166 0.000000 -0.189862 0.049166 0.000000 0.001779 -0.000912 0.000000 -0.001779 -0.000912 0.000000 -0.001779 -0.000912 0.000000 0.001779 -0.000912 0.000000 0.042743 -0.007229 0.042743 -0.042743 -0.007229 0.042743 -0.042743 -0.007229 -0.042743 0.042743 -0.007229 -0.042743 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 0.042743 -0.007229 0.042743 0.000000 -0.095419 0.000000 0.000000 -0.095419 0.000000 0.000000 0.174439 0.000000 0.000000 0.174439 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.022644 0.000000 0.000000 0.020118 0.000000 0.000000 0.020118 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000
|
|
3Z 0.000000 0.000000 -0.004623 0.000000 0.000000 -0.015474 0.000000 0.000000 -1.843366 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 0.014665 0.000000 0.000000 0.304684 0.000000 0.000000 0.012284 0.000000 -0.189862 0.049166 0.000000 0.001779 -0.000912 0.000000 0.189862 0.049166 0.000000 -0.001779 -0.000912 0.000000 0.189862 0.049166 0.000000 -0.001779 -0.000912 0.000000 -0.189862 0.049166 0.000000 0.001779 -0.000912 -0.001779 0.000000 -0.000912 0.001779 0.000000 -0.000912 0.189862 0.000000 0.049166 -0.189862 0.000000 0.049166 0.001779 0.000000 -0.000912 -0.001779 0.000000 -0.000912 -0.189862 0.000000 0.049166 0.189862 0.000000 0.049166 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 0.000000 0.000000 0.038684 -0.042743 0.042743 -0.007229 0.042743 0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 -0.042743 -0.007229 0.042743 -0.042743 -0.007229 -0.042743 -0.042743 -0.007229 0.042743 0.042743 -0.007229 -0.042743 0.042743 -0.007229 0.000000 0.000000 0.020118 0.000000 0.000000 0.020118 0.000000 0.000000 0.174439 0.000000 0.000000 0.174439 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.095419 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 0.174439 0.000000 0.000000 0.020118 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 -0.095419 0.000000 0.000000 -0.022644 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860 0.000000 0.000000 0.004860 0.000000 0.000000 -0.000190 0.000000 0.000000 0.470175 0.000000 0.000000 0.004860
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64X -0.021979 0.000000 0.000000 0.021077 0.000000 0.000000 -0.091155 0.000000 0.000000 0.180389 0.000000 0.000000 -0.021979 0.000000 0.000000 0.021077 0.000000 0.000000 -0.091155 0.000000 0.000000 0.180389 0.000000 0.000000 -0.021979 0.000000 0.000000 0.021077 0.000000 0.000000 -0.021979 0.000000 0.000000 0.021077 0.000000 0.000000 -0.091155 0.000000 0.000000 0.180389 0.000000 0.000000 -0.091155 0.000000 0.000000 0.180389 0.000000 0.000000 0.000356 0.000000 0.000000 0.000356 0.000000 0.000000 0.003621 0.000000 0.000000 0.003621 0.000000 0.000000 0.003621 0.000000 0.000000 0.003621 0.000000 0.000000 0.467207 0.000000 0.000000 0.467207 0.000000 0.000000 -0.008069 -0.041519 0.041519 -0.008069 0.041519 -0.041519 -0.008069 0.041519 0.041519 -0.008069 -0.041519 -0.041519 -0.008069 -0.041519 -0.041519 -0.008069 0.041519 0.041519 -0.008069 0.041519 -0.041519 -0.008069 -0.041519 0.041519 -0.001021 0.016611 0.000000 -0.001021 -0.016611 0.000000 -0.001021 -0.016611 0.000000 -0.001021 0.016611 0.000000 0.131251 0.192490 0.000000 0.131251 -0.192490 0.000000 0.131251 -0.192490 0.000000 0.131251 0.192490 0.000000 -0.001021 0.000000 -0.016611 -0.001021 0.000000 0.016611 0.131251 0.000000 -0.192490 0.131251 0.000000 0.192490 -0.001021 0.000000 0.016611 -0.001021 0.000000 -0.016611 0.131251 0.000000 0.192490 0.131251 0.000000 -0.192490 0.046815 0.000000 0.000000 -0.073001 0.000000 0.000000 0.046815 0.000000 0.000000 -0.073001 0.000000 0.000000 0.046815 0.000000 0.000000 -0.073001 0.000000 0.000000 0.046815 0.000000 0.000000 -0.073001 0.000000 0.000000 0.015888 0.000000 0.000000 -0.015688 0.000000 0.000000 0.057823 0.000000 0.000000 -0.046590 0.000000 0.000000 0.057823 0.000000 0.000000 -0.046590 0.000000 0.000000 0.116280 0.000000 0.000000 -2.314422 0.000000 0.000000
|
|
64Y 0.000000 -0.021979 0.000000 0.000000 -0.091155 0.000000 0.000000 0.021077 0.000000 0.000000 0.180389 0.000000 0.000000 -0.021979 0.000000 0.000000 -0.091155 0.000000 0.000000 0.021077 0.000000 0.000000 0.180389 0.000000 0.000000 0.000356 0.000000 0.000000 0.003621 0.000000 0.000000 0.000356 0.000000 0.000000 0.003621 0.000000 0.000000 0.003621 0.000000 0.000000 0.467207 0.000000 0.000000 0.003621 0.000000 0.000000 0.467207 0.000000 0.000000 -0.021979 0.000000 0.000000 -0.021979 0.000000 0.000000 0.021077 0.000000 0.000000 0.021077 0.000000 0.000000 -0.091155 0.000000 0.000000 -0.091155 0.000000 0.000000 0.180389 0.000000 0.000000 0.180389 0.000000 -0.041519 -0.008069 0.041519 0.041519 -0.008069 0.041519 0.041519 -0.008069 -0.041519 -0.041519 -0.008069 -0.041519 -0.041519 -0.008069 -0.041519 0.041519 -0.008069 -0.041519 0.041519 -0.008069 0.041519 -0.041519 -0.008069 0.041519 0.016611 -0.001021 0.000000 -0.016611 -0.001021 0.000000 -0.016611 -0.001021 0.000000 0.016611 -0.001021 0.000000 0.192490 0.131251 0.000000 -0.192490 0.131251 0.000000 -0.192490 0.131251 0.000000 0.192490 0.131251 0.000000 0.000000 0.046815 0.000000 0.000000 0.046815 0.000000 0.000000 -0.073001 0.000000 0.000000 -0.073001 0.000000 0.000000 0.046815 0.000000 0.000000 0.046815 0.000000 0.000000 -0.073001 0.000000 0.000000 -0.073001 0.000000 0.000000 -0.001021 -0.016611 0.000000 0.131251 -0.192490 0.000000 -0.001021 0.016611 0.000000 0.131251 0.192490 0.000000 -0.001021 0.016611 0.000000 0.131251 0.192490 0.000000 -0.001021 -0.016611 0.000000 0.131251 -0.192490 0.000000 0.015888 0.000000 0.000000 0.057823 0.000000 0.000000 -0.015688 0.000000 0.000000 -0.046590 0.000000 0.000000 0.057823 0.000000 0.000000 0.116280 0.000000 0.000000 -0.046590 0.000000 0.000000 -2.314422 0.000000
|
|
64Z 0.000000 0.000000 0.000356 0.000000 0.000000 0.003621 0.000000 0.000000 0.003621 0.000000 0.000000 0.467207 0.000000 0.000000 0.000356 0.000000 0.000000 0.003621 0.000000 0.000000 0.003621 0.000000 0.000000 0.467207 0.000000 0.000000 -0.021979 0.000000 0.000000 -0.091155 0.000000 0.000000 -0.021979 0.000000 0.000000 -0.091155 0.000000 0.000000 0.021077 0.000000 0.000000 0.180389 0.000000 0.000000 0.021077 0.000000 0.000000 0.180389 0.000000 0.000000 -0.021979 0.000000 0.000000 -0.021979 0.000000 0.000000 -0.091155 0.000000 0.000000 -0.091155 0.000000 0.000000 0.021077 0.000000 0.000000 0.021077 0.000000 0.000000 0.180389 0.000000 0.000000 0.180389 0.041519 0.041519 -0.008069 -0.041519 0.041519 -0.008069 0.041519 -0.041519 -0.008069 -0.041519 -0.041519 -0.008069 -0.041519 -0.041519 -0.008069 0.041519 -0.041519 -0.008069 -0.041519 0.041519 -0.008069 0.041519 0.041519 -0.008069 0.000000 0.000000 0.046815 0.000000 0.000000 0.046815 0.000000 0.000000 0.046815 0.000000 0.000000 0.046815 0.000000 0.000000 -0.073001 0.000000 0.000000 -0.073001 0.000000 0.000000 -0.073001 0.000000 0.000000 -0.073001 -0.016611 0.000000 -0.001021 0.016611 0.000000 -0.001021 -0.192490 0.000000 0.131251 0.192490 0.000000 0.131251 0.016611 0.000000 -0.001021 -0.016611 0.000000 -0.001021 0.192490 0.000000 0.131251 -0.192490 0.000000 0.131251 0.000000 -0.016611 -0.001021 0.000000 -0.192490 0.131251 0.000000 0.016611 -0.001021 0.000000 0.192490 0.131251 0.000000 0.016611 -0.001021 0.000000 0.192490 0.131251 0.000000 -0.016611 -0.001021 0.000000 -0.192490 0.131251 0.000000 0.000000 0.015888 0.000000 0.000000 0.057823 0.000000 0.000000 0.057823 0.000000 0.000000 0.116280 0.000000 0.000000 -0.015688 0.000000 0.000000 -0.046590 0.000000 0.000000 -0.046590 0.000000 0.000000 -2.314422
|
|
|
|
|
|
Eigenvectors and eigenvalues of the dynamical matrix
|
|
----------------------------------------------------
|
|
|
|
|
|
1 f = 6.252562 THz 39.286005 2PiTHz 208.563008 cm-1 25.858527 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.096352 0.089693 -0.058635
|
|
5.690301 0.000000 0.000000 -0.096352 -0.089693 0.058635
|
|
0.000000 5.690301 0.000000 -0.096352 -0.089693 0.058635
|
|
5.690301 5.690301 0.000000 0.096352 0.089693 -0.058635
|
|
0.000000 0.000000 5.690301 -0.096352 -0.089693 0.058635
|
|
5.690301 0.000000 5.690301 0.096352 0.089693 -0.058635
|
|
0.000000 5.690301 5.690301 0.096352 0.089693 -0.058635
|
|
5.690301 5.690301 5.690301 -0.096352 -0.089693 0.058635
|
|
0.000000 2.845151 2.845151 0.144569 0.058635 -0.089693
|
|
5.690301 2.845151 2.845151 -0.144569 -0.058635 0.089693
|
|
0.000000 8.535452 2.845151 -0.144569 -0.058635 0.089693
|
|
5.690301 8.535452 2.845151 0.144569 0.058635 -0.089693
|
|
0.000000 2.845151 8.535452 -0.144569 -0.058635 0.089693
|
|
5.690301 2.845151 8.535452 0.144569 0.058635 -0.089693
|
|
0.000000 8.535452 8.535452 0.144569 0.058635 -0.089693
|
|
5.690301 8.535452 8.535452 -0.144569 -0.058635 0.089693
|
|
2.845151 0.000000 2.845151 0.058635 0.144569 -0.096352
|
|
8.535452 0.000000 2.845151 -0.058635 -0.144569 0.096352
|
|
2.845151 5.690301 2.845151 -0.058635 -0.144569 0.096352
|
|
8.535452 5.690301 2.845151 0.058635 0.144569 -0.096352
|
|
2.845151 0.000000 8.535452 -0.058635 -0.144569 0.096352
|
|
8.535452 0.000000 8.535452 0.058635 0.144569 -0.096352
|
|
2.845151 5.690301 8.535452 0.058635 0.144569 -0.096352
|
|
8.535452 5.690301 8.535452 -0.058635 -0.144569 0.096352
|
|
2.845151 2.845151 0.000000 -0.089693 -0.096352 0.144569
|
|
8.535452 2.845151 0.000000 0.089693 0.096352 -0.144569
|
|
2.845151 8.535452 0.000000 0.089693 0.096352 -0.144569
|
|
8.535452 8.535452 0.000000 -0.089693 -0.096352 0.144569
|
|
2.845151 2.845151 5.690301 0.089693 0.096352 -0.144569
|
|
8.535452 2.845151 5.690301 -0.089693 -0.096352 0.144569
|
|
2.845151 8.535452 5.690301 -0.089693 -0.096352 0.144569
|
|
8.535452 8.535452 5.690301 0.089693 0.096352 -0.144569
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
2 f = 6.252562 THz 39.286005 2PiTHz 208.563008 cm-1 25.858527 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.062979 -0.119733 0.059990
|
|
5.690301 0.000000 0.000000 0.062979 0.119733 -0.059990
|
|
0.000000 5.690301 0.000000 0.062979 0.119733 -0.059990
|
|
5.690301 5.690301 0.000000 -0.062979 -0.119733 0.059990
|
|
0.000000 0.000000 5.690301 0.062979 0.119733 -0.059990
|
|
5.690301 0.000000 5.690301 -0.062979 -0.119733 0.059990
|
|
0.000000 5.690301 5.690301 -0.062979 -0.119733 0.059990
|
|
5.690301 5.690301 5.690301 0.062979 0.119733 -0.059990
|
|
0.000000 2.845151 2.845151 0.140590 -0.059990 0.119733
|
|
5.690301 2.845151 2.845151 -0.140590 0.059990 -0.119733
|
|
0.000000 8.535452 2.845151 -0.140590 0.059990 -0.119733
|
|
5.690301 8.535452 2.845151 0.140590 -0.059990 0.119733
|
|
0.000000 2.845151 8.535452 -0.140590 0.059990 -0.119733
|
|
5.690301 2.845151 8.535452 0.140590 -0.059990 0.119733
|
|
0.000000 8.535452 8.535452 0.140590 -0.059990 0.119733
|
|
5.690301 8.535452 8.535452 -0.140590 0.059990 -0.119733
|
|
2.845151 0.000000 2.845151 -0.059990 0.140590 0.062979
|
|
8.535452 0.000000 2.845151 0.059990 -0.140590 -0.062979
|
|
2.845151 5.690301 2.845151 0.059990 -0.140590 -0.062979
|
|
8.535452 5.690301 2.845151 -0.059990 0.140590 0.062979
|
|
2.845151 0.000000 8.535452 0.059990 -0.140590 -0.062979
|
|
8.535452 0.000000 8.535452 -0.059990 0.140590 0.062979
|
|
2.845151 5.690301 8.535452 -0.059990 0.140590 0.062979
|
|
8.535452 5.690301 8.535452 0.059990 -0.140590 -0.062979
|
|
2.845151 2.845151 0.000000 0.119733 0.062979 0.140590
|
|
8.535452 2.845151 0.000000 -0.119733 -0.062979 -0.140590
|
|
2.845151 8.535452 0.000000 -0.119733 -0.062979 -0.140590
|
|
8.535452 8.535452 0.000000 0.119733 0.062979 0.140590
|
|
2.845151 2.845151 5.690301 -0.119733 -0.062979 -0.140590
|
|
8.535452 2.845151 5.690301 0.119733 0.062979 0.140590
|
|
2.845151 8.535452 5.690301 0.119733 0.062979 0.140590
|
|
8.535452 8.535452 5.690301 -0.119733 -0.062979 -0.140590
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
3 f = 6.252562 THz 39.286005 2PiTHz 208.563008 cm-1 25.858527 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.095848 0.027966 0.177805
|
|
5.690301 0.000000 0.000000 -0.095848 -0.027966 -0.177805
|
|
0.000000 5.690301 0.000000 -0.095848 -0.027966 -0.177805
|
|
5.690301 5.690301 0.000000 0.095848 0.027966 0.177805
|
|
0.000000 0.000000 5.690301 -0.095848 -0.027966 -0.177805
|
|
5.690301 0.000000 5.690301 0.095848 0.027966 0.177805
|
|
0.000000 5.690301 5.690301 0.095848 0.027966 0.177805
|
|
5.690301 5.690301 5.690301 -0.095848 -0.027966 -0.177805
|
|
0.000000 2.845151 2.845151 -0.009116 -0.177805 -0.027966
|
|
5.690301 2.845151 2.845151 0.009116 0.177805 0.027966
|
|
0.000000 8.535452 2.845151 0.009116 0.177805 0.027966
|
|
5.690301 8.535452 2.845151 -0.009116 -0.177805 -0.027966
|
|
0.000000 2.845151 8.535452 0.009116 0.177805 0.027966
|
|
5.690301 2.845151 8.535452 -0.009116 -0.177805 -0.027966
|
|
0.000000 8.535452 8.535452 -0.009116 -0.177805 -0.027966
|
|
5.690301 8.535452 8.535452 0.009116 0.177805 0.027966
|
|
2.845151 0.000000 2.845151 -0.177805 -0.009116 -0.095848
|
|
8.535452 0.000000 2.845151 0.177805 0.009116 0.095848
|
|
2.845151 5.690301 2.845151 0.177805 0.009116 0.095848
|
|
8.535452 5.690301 2.845151 -0.177805 -0.009116 -0.095848
|
|
2.845151 0.000000 8.535452 0.177805 0.009116 0.095848
|
|
8.535452 0.000000 8.535452 -0.177805 -0.009116 -0.095848
|
|
2.845151 5.690301 8.535452 -0.177805 -0.009116 -0.095848
|
|
8.535452 5.690301 8.535452 0.177805 0.009116 0.095848
|
|
2.845151 2.845151 0.000000 -0.027966 -0.095848 -0.009116
|
|
8.535452 2.845151 0.000000 0.027966 0.095848 0.009116
|
|
2.845151 8.535452 0.000000 0.027966 0.095848 0.009116
|
|
8.535452 8.535452 0.000000 -0.027966 -0.095848 -0.009116
|
|
2.845151 2.845151 5.690301 0.027966 0.095848 0.009116
|
|
8.535452 2.845151 5.690301 -0.027966 -0.095848 -0.009116
|
|
2.845151 8.535452 5.690301 -0.027966 -0.095848 -0.009116
|
|
8.535452 8.535452 5.690301 0.027966 0.095848 0.009116
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
4 f = 6.252562 THz 39.286005 2PiTHz 208.563008 cm-1 25.858527 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.138671 0.136028 0.054911
|
|
5.690301 0.000000 0.000000 0.138671 -0.136028 -0.054911
|
|
0.000000 5.690301 0.000000 0.138671 -0.136028 -0.054911
|
|
5.690301 5.690301 0.000000 -0.138671 0.136028 0.054911
|
|
0.000000 0.000000 5.690301 0.138671 -0.136028 -0.054911
|
|
5.690301 0.000000 5.690301 -0.138671 0.136028 0.054911
|
|
0.000000 5.690301 5.690301 -0.138671 0.136028 0.054911
|
|
5.690301 5.690301 5.690301 0.138671 -0.136028 -0.054911
|
|
0.000000 2.845151 2.845151 0.030298 -0.054911 -0.136028
|
|
5.690301 2.845151 2.845151 -0.030298 0.054911 0.136028
|
|
0.000000 8.535452 2.845151 -0.030298 0.054911 0.136028
|
|
5.690301 8.535452 2.845151 0.030298 -0.054911 -0.136028
|
|
0.000000 2.845151 8.535452 -0.030298 0.054911 0.136028
|
|
5.690301 2.845151 8.535452 0.030298 -0.054911 -0.136028
|
|
0.000000 8.535452 8.535452 0.030298 -0.054911 -0.136028
|
|
5.690301 8.535452 8.535452 -0.030298 0.054911 0.136028
|
|
2.845151 0.000000 2.845151 -0.054911 0.030298 0.138671
|
|
8.535452 0.000000 2.845151 0.054911 -0.030298 -0.138671
|
|
2.845151 5.690301 2.845151 0.054911 -0.030298 -0.138671
|
|
8.535452 5.690301 2.845151 -0.054911 0.030298 0.138671
|
|
2.845151 0.000000 8.535452 0.054911 -0.030298 -0.138671
|
|
8.535452 0.000000 8.535452 -0.054911 0.030298 0.138671
|
|
2.845151 5.690301 8.535452 -0.054911 0.030298 0.138671
|
|
8.535452 5.690301 8.535452 0.054911 -0.030298 -0.138671
|
|
2.845151 2.845151 0.000000 -0.136028 0.138671 0.030298
|
|
8.535452 2.845151 0.000000 0.136028 -0.138671 -0.030298
|
|
2.845151 8.535452 0.000000 0.136028 -0.138671 -0.030298
|
|
8.535452 8.535452 0.000000 -0.136028 0.138671 0.030298
|
|
2.845151 2.845151 5.690301 0.136028 -0.138671 -0.030298
|
|
8.535452 2.845151 5.690301 -0.136028 0.138671 0.030298
|
|
2.845151 8.535452 5.690301 -0.136028 0.138671 0.030298
|
|
8.535452 8.535452 5.690301 0.136028 -0.138671 -0.030298
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
5 f = 5.979719 THz 37.571684 2PiTHz 199.461957 cm-1 24.730140 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.046012 -0.035639 -0.065413
|
|
5.690301 0.000000 0.000000 -0.046012 -0.035639 -0.065413
|
|
0.000000 5.690301 0.000000 0.046012 0.035639 -0.065413
|
|
5.690301 5.690301 0.000000 -0.046012 0.035639 -0.065413
|
|
0.000000 0.000000 5.690301 0.046012 -0.035639 0.065413
|
|
5.690301 0.000000 5.690301 -0.046012 -0.035639 0.065413
|
|
0.000000 5.690301 5.690301 0.046012 0.035639 0.065413
|
|
5.690301 5.690301 5.690301 -0.046012 0.035639 0.065413
|
|
0.000000 2.845151 2.845151 0.046012 -0.100681 0.000175
|
|
5.690301 2.845151 2.845151 -0.046012 -0.100681 0.000175
|
|
0.000000 8.535452 2.845151 0.046012 0.100681 0.000175
|
|
5.690301 8.535452 2.845151 -0.046012 0.100681 0.000175
|
|
0.000000 2.845151 8.535452 0.046012 -0.100681 -0.000175
|
|
5.690301 2.845151 8.535452 -0.046012 -0.100681 -0.000175
|
|
0.000000 8.535452 8.535452 0.046012 0.100681 -0.000175
|
|
5.690301 8.535452 8.535452 -0.046012 0.100681 -0.000175
|
|
2.845151 0.000000 2.845151 0.147064 -0.035639 0.000175
|
|
8.535452 0.000000 2.845151 -0.147064 -0.035639 0.000175
|
|
2.845151 5.690301 2.845151 0.147064 0.035639 0.000175
|
|
8.535452 5.690301 2.845151 -0.147064 0.035639 0.000175
|
|
2.845151 0.000000 8.535452 0.147064 -0.035639 -0.000175
|
|
8.535452 0.000000 8.535452 -0.147064 -0.035639 -0.000175
|
|
2.845151 5.690301 8.535452 0.147064 0.035639 -0.000175
|
|
8.535452 5.690301 8.535452 -0.147064 0.035639 -0.000175
|
|
2.845151 2.845151 0.000000 0.147064 -0.100681 -0.065413
|
|
8.535452 2.845151 0.000000 -0.147064 -0.100681 -0.065413
|
|
2.845151 8.535452 0.000000 0.147064 0.100681 -0.065413
|
|
8.535452 8.535452 0.000000 -0.147064 0.100681 -0.065413
|
|
2.845151 2.845151 5.690301 0.147064 -0.100681 0.065413
|
|
8.535452 2.845151 5.690301 -0.147064 -0.100681 0.065413
|
|
2.845151 8.535452 5.690301 0.147064 0.100681 0.065413
|
|
8.535452 8.535452 5.690301 -0.147064 0.100681 0.065413
|
|
2.845151 2.845151 2.845151 -0.112489 0.077010 -0.000134
|
|
8.535452 2.845151 2.845151 0.112489 0.077010 -0.000134
|
|
2.845151 8.535452 2.845151 -0.112489 -0.077010 -0.000134
|
|
8.535452 8.535452 2.845151 0.112489 -0.077010 -0.000134
|
|
2.845151 2.845151 8.535452 -0.112489 0.077010 0.000134
|
|
8.535452 2.845151 8.535452 0.112489 0.077010 0.000134
|
|
2.845151 8.535452 8.535452 -0.112489 -0.077010 0.000134
|
|
8.535452 8.535452 8.535452 0.112489 -0.077010 0.000134
|
|
2.845151 0.000000 0.000000 -0.112489 0.027260 0.050034
|
|
8.535452 0.000000 0.000000 0.112489 0.027260 0.050034
|
|
2.845151 5.690301 0.000000 -0.112489 -0.027260 0.050034
|
|
8.535452 5.690301 0.000000 0.112489 -0.027260 0.050034
|
|
2.845151 0.000000 5.690301 -0.112489 0.027260 -0.050034
|
|
8.535452 0.000000 5.690301 0.112489 0.027260 -0.050034
|
|
2.845151 5.690301 5.690301 -0.112489 -0.027260 -0.050034
|
|
8.535452 5.690301 5.690301 0.112489 -0.027260 -0.050034
|
|
0.000000 2.845151 0.000000 -0.035194 0.077010 0.050034
|
|
5.690301 2.845151 0.000000 0.035194 0.077010 0.050034
|
|
0.000000 8.535452 0.000000 -0.035194 -0.077010 0.050034
|
|
5.690301 8.535452 0.000000 0.035194 -0.077010 0.050034
|
|
0.000000 2.845151 5.690301 -0.035194 0.077010 -0.050034
|
|
5.690301 2.845151 5.690301 0.035194 0.077010 -0.050034
|
|
0.000000 8.535452 5.690301 -0.035194 -0.077010 -0.050034
|
|
5.690301 8.535452 5.690301 0.035194 -0.077010 -0.050034
|
|
0.000000 0.000000 2.845151 -0.035194 0.027260 -0.000134
|
|
5.690301 0.000000 2.845151 0.035194 0.027260 -0.000134
|
|
0.000000 5.690301 2.845151 -0.035194 -0.027260 -0.000134
|
|
5.690301 5.690301 2.845151 0.035194 -0.027260 -0.000134
|
|
0.000000 0.000000 8.535452 -0.035194 0.027260 0.000134
|
|
5.690301 0.000000 8.535452 0.035194 0.027260 0.000134
|
|
0.000000 5.690301 8.535452 -0.035194 -0.027260 0.000134
|
|
5.690301 5.690301 8.535452 0.035194 -0.027260 0.000134
|
|
|
|
6 f = 5.979719 THz 37.571684 2PiTHz 199.461957 cm-1 24.730140 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.094794 0.108641 0.120268
|
|
5.690301 0.000000 0.000000 -0.094794 0.108641 0.120268
|
|
0.000000 5.690301 0.000000 0.094794 -0.108641 0.120268
|
|
5.690301 5.690301 0.000000 -0.094794 -0.108641 0.120268
|
|
0.000000 0.000000 5.690301 0.094794 0.108641 -0.120268
|
|
5.690301 0.000000 5.690301 -0.094794 0.108641 -0.120268
|
|
0.000000 5.690301 5.690301 0.094794 -0.108641 -0.120268
|
|
5.690301 5.690301 5.690301 -0.094794 -0.108641 -0.120268
|
|
0.000000 2.845151 2.845151 0.094794 -0.064336 0.000870
|
|
5.690301 2.845151 2.845151 -0.094794 -0.064336 0.000870
|
|
0.000000 8.535452 2.845151 0.094794 0.064336 0.000870
|
|
5.690301 8.535452 2.845151 -0.094794 0.064336 0.000870
|
|
0.000000 2.845151 8.535452 0.094794 -0.064336 -0.000870
|
|
5.690301 2.845151 8.535452 -0.094794 -0.064336 -0.000870
|
|
0.000000 8.535452 8.535452 0.094794 0.064336 -0.000870
|
|
5.690301 8.535452 8.535452 -0.094794 0.064336 -0.000870
|
|
2.845151 0.000000 2.845151 0.006118 0.108641 0.000870
|
|
8.535452 0.000000 2.845151 -0.006118 0.108641 0.000870
|
|
2.845151 5.690301 2.845151 0.006118 -0.108641 0.000870
|
|
8.535452 5.690301 2.845151 -0.006118 -0.108641 0.000870
|
|
2.845151 0.000000 8.535452 0.006118 0.108641 -0.000870
|
|
8.535452 0.000000 8.535452 -0.006118 0.108641 -0.000870
|
|
2.845151 5.690301 8.535452 0.006118 -0.108641 -0.000870
|
|
8.535452 5.690301 8.535452 -0.006118 -0.108641 -0.000870
|
|
2.845151 2.845151 0.000000 0.006118 -0.064336 0.120268
|
|
8.535452 2.845151 0.000000 -0.006118 -0.064336 0.120268
|
|
2.845151 8.535452 0.000000 0.006118 0.064336 0.120268
|
|
8.535452 8.535452 0.000000 -0.006118 0.064336 0.120268
|
|
2.845151 2.845151 5.690301 0.006118 -0.064336 -0.120268
|
|
8.535452 2.845151 5.690301 -0.006118 -0.064336 -0.120268
|
|
2.845151 8.535452 5.690301 0.006118 0.064336 -0.120268
|
|
8.535452 8.535452 5.690301 -0.006118 0.064336 -0.120268
|
|
2.845151 2.845151 2.845151 -0.004680 0.049210 -0.000666
|
|
8.535452 2.845151 2.845151 0.004680 0.049210 -0.000666
|
|
2.845151 8.535452 2.845151 -0.004680 -0.049210 -0.000666
|
|
8.535452 8.535452 2.845151 0.004680 -0.049210 -0.000666
|
|
2.845151 2.845151 8.535452 -0.004680 0.049210 0.000666
|
|
8.535452 2.845151 8.535452 0.004680 0.049210 0.000666
|
|
2.845151 8.535452 8.535452 -0.004680 -0.049210 0.000666
|
|
8.535452 8.535452 8.535452 0.004680 -0.049210 0.000666
|
|
2.845151 0.000000 0.000000 -0.004680 -0.083099 -0.091992
|
|
8.535452 0.000000 0.000000 0.004680 -0.083099 -0.091992
|
|
2.845151 5.690301 0.000000 -0.004680 0.083099 -0.091992
|
|
8.535452 5.690301 0.000000 0.004680 0.083099 -0.091992
|
|
2.845151 0.000000 5.690301 -0.004680 -0.083099 0.091992
|
|
8.535452 0.000000 5.690301 0.004680 -0.083099 0.091992
|
|
2.845151 5.690301 5.690301 -0.004680 0.083099 0.091992
|
|
8.535452 5.690301 5.690301 0.004680 0.083099 0.091992
|
|
0.000000 2.845151 0.000000 -0.072508 0.049210 -0.091992
|
|
5.690301 2.845151 0.000000 0.072508 0.049210 -0.091992
|
|
0.000000 8.535452 0.000000 -0.072508 -0.049210 -0.091992
|
|
5.690301 8.535452 0.000000 0.072508 -0.049210 -0.091992
|
|
0.000000 2.845151 5.690301 -0.072508 0.049210 0.091992
|
|
5.690301 2.845151 5.690301 0.072508 0.049210 0.091992
|
|
0.000000 8.535452 5.690301 -0.072508 -0.049210 0.091992
|
|
5.690301 8.535452 5.690301 0.072508 -0.049210 0.091992
|
|
0.000000 0.000000 2.845151 -0.072508 -0.083099 -0.000666
|
|
5.690301 0.000000 2.845151 0.072508 -0.083099 -0.000666
|
|
0.000000 5.690301 2.845151 -0.072508 0.083099 -0.000666
|
|
5.690301 5.690301 2.845151 0.072508 0.083099 -0.000666
|
|
0.000000 0.000000 8.535452 -0.072508 -0.083099 0.000666
|
|
5.690301 0.000000 8.535452 0.072508 -0.083099 0.000666
|
|
0.000000 5.690301 8.535452 -0.072508 0.083099 0.000666
|
|
5.690301 5.690301 8.535452 0.072508 0.083099 0.000666
|
|
|
|
7 f = 5.979719 THz 37.571684 2PiTHz 199.461957 cm-1 24.730140 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.141528 0.036458 -0.113005
|
|
5.690301 0.000000 0.000000 -0.141528 0.036458 -0.113005
|
|
0.000000 5.690301 0.000000 0.141528 -0.036458 -0.113005
|
|
5.690301 5.690301 0.000000 -0.141528 -0.036458 -0.113005
|
|
0.000000 0.000000 5.690301 0.141528 0.036458 0.113005
|
|
5.690301 0.000000 5.690301 -0.141528 0.036458 0.113005
|
|
0.000000 5.690301 5.690301 0.141528 -0.036458 0.113005
|
|
5.690301 5.690301 5.690301 -0.141528 -0.036458 0.113005
|
|
0.000000 2.845151 2.845151 0.141528 0.054225 -0.000190
|
|
5.690301 2.845151 2.845151 -0.141528 0.054225 -0.000190
|
|
0.000000 8.535452 2.845151 0.141528 -0.054225 -0.000190
|
|
5.690301 8.535452 2.845151 -0.141528 -0.054225 -0.000190
|
|
0.000000 2.845151 8.535452 0.141528 0.054225 0.000190
|
|
5.690301 2.845151 8.535452 -0.141528 0.054225 0.000190
|
|
0.000000 8.535452 8.535452 0.141528 -0.054225 0.000190
|
|
5.690301 8.535452 8.535452 -0.141528 -0.054225 0.000190
|
|
2.845151 0.000000 2.845151 -0.048586 0.036458 -0.000190
|
|
8.535452 0.000000 2.845151 0.048586 0.036458 -0.000190
|
|
2.845151 5.690301 2.845151 -0.048586 -0.036458 -0.000190
|
|
8.535452 5.690301 2.845151 0.048586 -0.036458 -0.000190
|
|
2.845151 0.000000 8.535452 -0.048586 0.036458 0.000190
|
|
8.535452 0.000000 8.535452 0.048586 0.036458 0.000190
|
|
2.845151 5.690301 8.535452 -0.048586 -0.036458 0.000190
|
|
8.535452 5.690301 8.535452 0.048586 -0.036458 0.000190
|
|
2.845151 2.845151 0.000000 -0.048586 0.054225 -0.113005
|
|
8.535452 2.845151 0.000000 0.048586 0.054225 -0.113005
|
|
2.845151 8.535452 0.000000 -0.048586 -0.054225 -0.113005
|
|
8.535452 8.535452 0.000000 0.048586 -0.054225 -0.113005
|
|
2.845151 2.845151 5.690301 -0.048586 0.054225 0.113005
|
|
8.535452 2.845151 5.690301 0.048586 0.054225 0.113005
|
|
2.845151 8.535452 5.690301 -0.048586 -0.054225 0.113005
|
|
8.535452 8.535452 5.690301 0.048586 -0.054225 0.113005
|
|
2.845151 2.845151 2.845151 0.037163 -0.041476 0.000146
|
|
8.535452 2.845151 2.845151 -0.037163 -0.041476 0.000146
|
|
2.845151 8.535452 2.845151 0.037163 0.041476 0.000146
|
|
8.535452 8.535452 2.845151 -0.037163 0.041476 0.000146
|
|
2.845151 2.845151 8.535452 0.037163 -0.041476 -0.000146
|
|
8.535452 2.845151 8.535452 -0.037163 -0.041476 -0.000146
|
|
2.845151 8.535452 8.535452 0.037163 0.041476 -0.000146
|
|
8.535452 8.535452 8.535452 -0.037163 0.041476 -0.000146
|
|
2.845151 0.000000 0.000000 0.037163 -0.027887 0.086437
|
|
8.535452 0.000000 0.000000 -0.037163 -0.027887 0.086437
|
|
2.845151 5.690301 0.000000 0.037163 0.027887 0.086437
|
|
8.535452 5.690301 0.000000 -0.037163 0.027887 0.086437
|
|
2.845151 0.000000 5.690301 0.037163 -0.027887 -0.086437
|
|
8.535452 0.000000 5.690301 -0.037163 -0.027887 -0.086437
|
|
2.845151 5.690301 5.690301 0.037163 0.027887 -0.086437
|
|
8.535452 5.690301 5.690301 -0.037163 0.027887 -0.086437
|
|
0.000000 2.845151 0.000000 -0.108254 -0.041476 0.086437
|
|
5.690301 2.845151 0.000000 0.108254 -0.041476 0.086437
|
|
0.000000 8.535452 0.000000 -0.108254 0.041476 0.086437
|
|
5.690301 8.535452 0.000000 0.108254 0.041476 0.086437
|
|
0.000000 2.845151 5.690301 -0.108254 -0.041476 -0.086437
|
|
5.690301 2.845151 5.690301 0.108254 -0.041476 -0.086437
|
|
0.000000 8.535452 5.690301 -0.108254 0.041476 -0.086437
|
|
5.690301 8.535452 5.690301 0.108254 0.041476 -0.086437
|
|
0.000000 0.000000 2.845151 -0.108254 -0.027887 0.000146
|
|
5.690301 0.000000 2.845151 0.108254 -0.027887 0.000146
|
|
0.000000 5.690301 2.845151 -0.108254 0.027887 0.000146
|
|
5.690301 5.690301 2.845151 0.108254 0.027887 0.000146
|
|
0.000000 0.000000 8.535452 -0.108254 -0.027887 -0.000146
|
|
5.690301 0.000000 8.535452 0.108254 -0.027887 -0.000146
|
|
0.000000 5.690301 8.535452 -0.108254 0.027887 -0.000146
|
|
5.690301 5.690301 8.535452 0.108254 0.027887 -0.000146
|
|
|
|
8 f = 5.979719 THz 37.571684 2PiTHz 199.461957 cm-1 24.730140 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.088607 0.157562 -0.074296
|
|
5.690301 0.000000 0.000000 0.088607 0.157562 -0.074296
|
|
0.000000 5.690301 0.000000 -0.088607 -0.157562 -0.074296
|
|
5.690301 5.690301 0.000000 0.088607 -0.157562 -0.074296
|
|
0.000000 0.000000 5.690301 -0.088607 0.157562 0.074296
|
|
5.690301 0.000000 5.690301 0.088607 0.157562 0.074296
|
|
0.000000 5.690301 5.690301 -0.088607 -0.157562 0.074296
|
|
5.690301 5.690301 5.690301 0.088607 -0.157562 0.074296
|
|
0.000000 2.845151 2.845151 -0.088607 -0.000085 0.012600
|
|
5.690301 2.845151 2.845151 0.088607 -0.000085 0.012600
|
|
0.000000 8.535452 2.845151 -0.088607 0.000085 0.012600
|
|
5.690301 8.535452 2.845151 0.088607 0.000085 0.012600
|
|
0.000000 2.845151 8.535452 -0.088607 -0.000085 -0.012600
|
|
5.690301 2.845151 8.535452 0.088607 -0.000085 -0.012600
|
|
0.000000 8.535452 8.535452 -0.088607 0.000085 -0.012600
|
|
5.690301 8.535452 8.535452 0.088607 0.000085 -0.012600
|
|
2.845151 0.000000 2.845151 0.032786 0.157562 0.012600
|
|
8.535452 0.000000 2.845151 -0.032786 0.157562 0.012600
|
|
2.845151 5.690301 2.845151 0.032786 -0.157562 0.012600
|
|
8.535452 5.690301 2.845151 -0.032786 -0.157562 0.012600
|
|
2.845151 0.000000 8.535452 0.032786 0.157562 -0.012600
|
|
8.535452 0.000000 8.535452 -0.032786 0.157562 -0.012600
|
|
2.845151 5.690301 8.535452 0.032786 -0.157562 -0.012600
|
|
8.535452 5.690301 8.535452 -0.032786 -0.157562 -0.012600
|
|
2.845151 2.845151 0.000000 0.032786 -0.000085 -0.074296
|
|
8.535452 2.845151 0.000000 -0.032786 -0.000085 -0.074296
|
|
2.845151 8.535452 0.000000 0.032786 0.000085 -0.074296
|
|
8.535452 8.535452 0.000000 -0.032786 0.000085 -0.074296
|
|
2.845151 2.845151 5.690301 0.032786 -0.000085 0.074296
|
|
8.535452 2.845151 5.690301 -0.032786 -0.000085 0.074296
|
|
2.845151 8.535452 5.690301 0.032786 0.000085 0.074296
|
|
8.535452 8.535452 5.690301 -0.032786 0.000085 0.074296
|
|
2.845151 2.845151 2.845151 -0.025078 0.000065 -0.009637
|
|
8.535452 2.845151 2.845151 0.025078 0.000065 -0.009637
|
|
2.845151 8.535452 2.845151 -0.025078 -0.000065 -0.009637
|
|
8.535452 8.535452 2.845151 0.025078 -0.000065 -0.009637
|
|
2.845151 2.845151 8.535452 -0.025078 0.000065 0.009637
|
|
8.535452 2.845151 8.535452 0.025078 0.000065 0.009637
|
|
2.845151 8.535452 8.535452 -0.025078 -0.000065 0.009637
|
|
8.535452 8.535452 8.535452 0.025078 -0.000065 0.009637
|
|
2.845151 0.000000 0.000000 -0.025078 -0.120519 0.056828
|
|
8.535452 0.000000 0.000000 0.025078 -0.120519 0.056828
|
|
2.845151 5.690301 0.000000 -0.025078 0.120519 0.056828
|
|
8.535452 5.690301 0.000000 0.025078 0.120519 0.056828
|
|
2.845151 0.000000 5.690301 -0.025078 -0.120519 -0.056828
|
|
8.535452 0.000000 5.690301 0.025078 -0.120519 -0.056828
|
|
2.845151 5.690301 5.690301 -0.025078 0.120519 -0.056828
|
|
8.535452 5.690301 5.690301 0.025078 0.120519 -0.056828
|
|
0.000000 2.845151 0.000000 0.067775 0.000065 0.056828
|
|
5.690301 2.845151 0.000000 -0.067775 0.000065 0.056828
|
|
0.000000 8.535452 0.000000 0.067775 -0.000065 0.056828
|
|
5.690301 8.535452 0.000000 -0.067775 -0.000065 0.056828
|
|
0.000000 2.845151 5.690301 0.067775 0.000065 -0.056828
|
|
5.690301 2.845151 5.690301 -0.067775 0.000065 -0.056828
|
|
0.000000 8.535452 5.690301 0.067775 -0.000065 -0.056828
|
|
5.690301 8.535452 5.690301 -0.067775 -0.000065 -0.056828
|
|
0.000000 0.000000 2.845151 0.067775 -0.120519 -0.009637
|
|
5.690301 0.000000 2.845151 -0.067775 -0.120519 -0.009637
|
|
0.000000 5.690301 2.845151 0.067775 0.120519 -0.009637
|
|
5.690301 5.690301 2.845151 -0.067775 0.120519 -0.009637
|
|
0.000000 0.000000 8.535452 0.067775 -0.120519 0.009637
|
|
5.690301 0.000000 8.535452 -0.067775 -0.120519 0.009637
|
|
0.000000 5.690301 8.535452 0.067775 0.120519 0.009637
|
|
5.690301 5.690301 8.535452 -0.067775 0.120519 0.009637
|
|
|
|
9 f = 5.979719 THz 37.571684 2PiTHz 199.461957 cm-1 24.730140 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.005313 -0.010428 0.004145
|
|
5.690301 0.000000 0.000000 -0.005313 -0.010428 0.004145
|
|
0.000000 5.690301 0.000000 0.005313 0.010428 0.004145
|
|
5.690301 5.690301 0.000000 -0.005313 0.010428 0.004145
|
|
0.000000 0.000000 5.690301 0.005313 -0.010428 -0.004145
|
|
5.690301 0.000000 5.690301 -0.005313 -0.010428 -0.004145
|
|
0.000000 5.690301 5.690301 0.005313 0.010428 -0.004145
|
|
5.690301 5.690301 5.690301 -0.005313 0.010428 -0.004145
|
|
0.000000 2.845151 2.845151 0.005313 0.000429 0.198169
|
|
5.690301 2.845151 2.845151 -0.005313 0.000429 0.198169
|
|
0.000000 8.535452 2.845151 0.005313 -0.000429 0.198169
|
|
5.690301 8.535452 2.845151 -0.005313 -0.000429 0.198169
|
|
0.000000 2.845151 8.535452 0.005313 0.000429 -0.198169
|
|
5.690301 2.845151 8.535452 -0.005313 0.000429 -0.198169
|
|
0.000000 8.535452 8.535452 0.005313 -0.000429 -0.198169
|
|
5.690301 8.535452 8.535452 -0.005313 -0.000429 -0.198169
|
|
2.845151 0.000000 2.845151 -0.002288 -0.010428 0.198169
|
|
8.535452 0.000000 2.845151 0.002288 -0.010428 0.198169
|
|
2.845151 5.690301 2.845151 -0.002288 0.010428 0.198169
|
|
8.535452 5.690301 2.845151 0.002288 0.010428 0.198169
|
|
2.845151 0.000000 8.535452 -0.002288 -0.010428 -0.198169
|
|
8.535452 0.000000 8.535452 0.002288 -0.010428 -0.198169
|
|
2.845151 5.690301 8.535452 -0.002288 0.010428 -0.198169
|
|
8.535452 5.690301 8.535452 0.002288 0.010428 -0.198169
|
|
2.845151 2.845151 0.000000 -0.002288 0.000429 0.004145
|
|
8.535452 2.845151 0.000000 0.002288 0.000429 0.004145
|
|
2.845151 8.535452 0.000000 -0.002288 -0.000429 0.004145
|
|
8.535452 8.535452 0.000000 0.002288 -0.000429 0.004145
|
|
2.845151 2.845151 5.690301 -0.002288 0.000429 -0.004145
|
|
8.535452 2.845151 5.690301 0.002288 0.000429 -0.004145
|
|
2.845151 8.535452 5.690301 -0.002288 -0.000429 -0.004145
|
|
8.535452 8.535452 5.690301 0.002288 -0.000429 -0.004145
|
|
2.845151 2.845151 2.845151 0.001750 -0.000328 -0.151579
|
|
8.535452 2.845151 2.845151 -0.001750 -0.000328 -0.151579
|
|
2.845151 8.535452 2.845151 0.001750 0.000328 -0.151579
|
|
8.535452 8.535452 2.845151 -0.001750 0.000328 -0.151579
|
|
2.845151 2.845151 8.535452 0.001750 -0.000328 0.151579
|
|
8.535452 2.845151 8.535452 -0.001750 -0.000328 0.151579
|
|
2.845151 8.535452 8.535452 0.001750 0.000328 0.151579
|
|
8.535452 8.535452 8.535452 -0.001750 0.000328 0.151579
|
|
2.845151 0.000000 0.000000 0.001750 0.007977 -0.003170
|
|
8.535452 0.000000 0.000000 -0.001750 0.007977 -0.003170
|
|
2.845151 5.690301 0.000000 0.001750 -0.007977 -0.003170
|
|
8.535452 5.690301 0.000000 -0.001750 -0.007977 -0.003170
|
|
2.845151 0.000000 5.690301 0.001750 0.007977 0.003170
|
|
8.535452 0.000000 5.690301 -0.001750 0.007977 0.003170
|
|
2.845151 5.690301 5.690301 0.001750 -0.007977 0.003170
|
|
8.535452 5.690301 5.690301 -0.001750 -0.007977 0.003170
|
|
0.000000 2.845151 0.000000 -0.004064 -0.000328 -0.003170
|
|
5.690301 2.845151 0.000000 0.004064 -0.000328 -0.003170
|
|
0.000000 8.535452 0.000000 -0.004064 0.000328 -0.003170
|
|
5.690301 8.535452 0.000000 0.004064 0.000328 -0.003170
|
|
0.000000 2.845151 5.690301 -0.004064 -0.000328 0.003170
|
|
5.690301 2.845151 5.690301 0.004064 -0.000328 0.003170
|
|
0.000000 8.535452 5.690301 -0.004064 0.000328 0.003170
|
|
5.690301 8.535452 5.690301 0.004064 0.000328 0.003170
|
|
0.000000 0.000000 2.845151 -0.004064 0.007977 -0.151579
|
|
5.690301 0.000000 2.845151 0.004064 0.007977 -0.151579
|
|
0.000000 5.690301 2.845151 -0.004064 -0.007977 -0.151579
|
|
5.690301 5.690301 2.845151 0.004064 -0.007977 -0.151579
|
|
0.000000 0.000000 8.535452 -0.004064 0.007977 0.151579
|
|
5.690301 0.000000 8.535452 0.004064 0.007977 0.151579
|
|
0.000000 5.690301 8.535452 -0.004064 -0.007977 0.151579
|
|
5.690301 5.690301 8.535452 0.004064 -0.007977 0.151579
|
|
|
|
10 f = 5.979719 THz 37.571684 2PiTHz 199.461957 cm-1 24.730140 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.020444 0.009677 0.048786
|
|
5.690301 0.000000 0.000000 -0.020444 0.009677 0.048786
|
|
0.000000 5.690301 0.000000 0.020444 -0.009677 0.048786
|
|
5.690301 5.690301 0.000000 -0.020444 -0.009677 0.048786
|
|
0.000000 0.000000 5.690301 0.020444 0.009677 -0.048786
|
|
5.690301 0.000000 5.690301 -0.020444 0.009677 -0.048786
|
|
0.000000 5.690301 5.690301 0.020444 -0.009677 -0.048786
|
|
5.690301 5.690301 5.690301 -0.020444 -0.009677 -0.048786
|
|
0.000000 2.845151 2.845151 0.020444 0.149045 0.000000
|
|
5.690301 2.845151 2.845151 -0.020444 0.149045 0.000000
|
|
0.000000 8.535452 2.845151 0.020444 -0.149045 0.000000
|
|
5.690301 8.535452 2.845151 -0.020444 -0.149045 0.000000
|
|
0.000000 2.845151 8.535452 0.020444 0.149045 0.000000
|
|
5.690301 2.845151 8.535452 -0.020444 0.149045 0.000000
|
|
0.000000 8.535452 8.535452 0.020444 -0.149045 0.000000
|
|
5.690301 8.535452 8.535452 -0.020444 -0.149045 0.000000
|
|
2.845151 0.000000 2.845151 0.119685 0.009677 0.000000
|
|
8.535452 0.000000 2.845151 -0.119685 0.009677 0.000000
|
|
2.845151 5.690301 2.845151 0.119685 -0.009677 0.000000
|
|
8.535452 5.690301 2.845151 -0.119685 -0.009677 0.000000
|
|
2.845151 0.000000 8.535452 0.119685 0.009677 0.000000
|
|
8.535452 0.000000 8.535452 -0.119685 0.009677 0.000000
|
|
2.845151 5.690301 8.535452 0.119685 -0.009677 0.000000
|
|
8.535452 5.690301 8.535452 -0.119685 -0.009677 0.000000
|
|
2.845151 2.845151 0.000000 0.119685 0.149045 0.048786
|
|
8.535452 2.845151 0.000000 -0.119685 0.149045 0.048786
|
|
2.845151 8.535452 0.000000 0.119685 -0.149045 0.048786
|
|
8.535452 8.535452 0.000000 -0.119685 -0.149045 0.048786
|
|
2.845151 2.845151 5.690301 0.119685 0.149045 -0.048786
|
|
8.535452 2.845151 5.690301 -0.119685 0.149045 -0.048786
|
|
2.845151 8.535452 5.690301 0.119685 -0.149045 -0.048786
|
|
8.535452 8.535452 5.690301 -0.119685 -0.149045 -0.048786
|
|
2.845151 2.845151 2.845151 -0.091547 -0.114004 0.000000
|
|
8.535452 2.845151 2.845151 0.091547 -0.114004 0.000000
|
|
2.845151 8.535452 2.845151 -0.091547 0.114004 0.000000
|
|
8.535452 8.535452 2.845151 0.091547 0.114004 0.000000
|
|
2.845151 2.845151 8.535452 -0.091547 -0.114004 0.000000
|
|
8.535452 2.845151 8.535452 0.091547 -0.114004 0.000000
|
|
2.845151 8.535452 8.535452 -0.091547 0.114004 0.000000
|
|
8.535452 8.535452 8.535452 0.091547 0.114004 0.000000
|
|
2.845151 0.000000 0.000000 -0.091547 -0.007402 -0.037316
|
|
8.535452 0.000000 0.000000 0.091547 -0.007402 -0.037316
|
|
2.845151 5.690301 0.000000 -0.091547 0.007402 -0.037316
|
|
8.535452 5.690301 0.000000 0.091547 0.007402 -0.037316
|
|
2.845151 0.000000 5.690301 -0.091547 -0.007402 0.037316
|
|
8.535452 0.000000 5.690301 0.091547 -0.007402 0.037316
|
|
2.845151 5.690301 5.690301 -0.091547 0.007402 0.037316
|
|
8.535452 5.690301 5.690301 0.091547 0.007402 0.037316
|
|
0.000000 2.845151 0.000000 -0.015637 -0.114004 -0.037316
|
|
5.690301 2.845151 0.000000 0.015637 -0.114004 -0.037316
|
|
0.000000 8.535452 0.000000 -0.015637 0.114004 -0.037316
|
|
5.690301 8.535452 0.000000 0.015637 0.114004 -0.037316
|
|
0.000000 2.845151 5.690301 -0.015637 -0.114004 0.037316
|
|
5.690301 2.845151 5.690301 0.015637 -0.114004 0.037316
|
|
0.000000 8.535452 5.690301 -0.015637 0.114004 0.037316
|
|
5.690301 8.535452 5.690301 0.015637 0.114004 0.037316
|
|
0.000000 0.000000 2.845151 -0.015637 -0.007402 0.000000
|
|
5.690301 0.000000 2.845151 0.015637 -0.007402 0.000000
|
|
0.000000 5.690301 2.845151 -0.015637 0.007402 0.000000
|
|
5.690301 5.690301 2.845151 0.015637 0.007402 0.000000
|
|
0.000000 0.000000 8.535452 -0.015637 -0.007402 0.000000
|
|
5.690301 0.000000 8.535452 0.015637 -0.007402 0.000000
|
|
0.000000 5.690301 8.535452 -0.015637 0.007402 0.000000
|
|
5.690301 5.690301 8.535452 0.015637 0.007402 0.000000
|
|
|
|
11 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.001409 0.006309 0.000982
|
|
5.690301 0.000000 0.000000 0.001409 -0.004969 -0.003985
|
|
0.000000 5.690301 0.000000 0.001732 -0.006309 0.003985
|
|
5.690301 5.690301 0.000000 -0.001732 0.004969 -0.000982
|
|
0.000000 0.000000 5.690301 -0.001732 0.004969 -0.000982
|
|
5.690301 0.000000 5.690301 0.001732 -0.006309 0.003985
|
|
0.000000 5.690301 5.690301 0.001409 -0.004969 -0.003985
|
|
5.690301 5.690301 5.690301 -0.001409 0.006309 0.000982
|
|
0.000000 2.845151 2.845151 -0.007210 0.001010 0.155154
|
|
5.690301 2.845151 2.845151 0.007210 0.001992 -0.156494
|
|
0.000000 8.535452 2.845151 -0.007869 -0.001010 0.156494
|
|
5.690301 8.535452 2.845151 0.007869 -0.001992 -0.155154
|
|
0.000000 2.845151 8.535452 0.007869 -0.001992 -0.155154
|
|
5.690301 2.845151 8.535452 -0.007869 -0.001010 0.156494
|
|
0.000000 8.535452 8.535452 0.007210 0.001992 -0.156494
|
|
5.690301 8.535452 8.535452 -0.007210 0.001010 0.155154
|
|
2.845151 0.000000 2.845151 -0.002975 -0.005909 0.151505
|
|
8.535452 0.000000 2.845151 0.002975 -0.006568 0.151827
|
|
2.845151 5.690301 2.845151 -0.001993 0.005909 -0.151827
|
|
8.535452 5.690301 2.845151 0.001993 0.006568 -0.151505
|
|
2.845151 0.000000 8.535452 0.001993 0.006568 -0.151505
|
|
8.535452 0.000000 8.535452 -0.001993 0.005909 -0.151827
|
|
2.845151 5.690301 8.535452 0.002975 -0.006568 0.151827
|
|
8.535452 5.690301 8.535452 -0.002975 -0.005909 0.151505
|
|
2.845151 2.845151 0.000000 0.150185 0.153236 -0.013778
|
|
8.535452 2.845151 0.000000 -0.150185 0.150096 0.001302
|
|
2.845151 8.535452 0.000000 0.161463 -0.153236 -0.001302
|
|
8.535452 8.535452 0.000000 -0.161463 -0.150096 0.013778
|
|
2.845151 2.845151 5.690301 -0.161463 -0.150096 0.013778
|
|
8.535452 2.845151 5.690301 0.161463 -0.153236 -0.001302
|
|
2.845151 8.535452 5.690301 -0.150185 0.150096 0.001302
|
|
8.535452 8.535452 5.690301 0.150185 0.153236 -0.013778
|
|
2.845151 2.845151 2.845151 0.004580 -0.001732 0.000469
|
|
8.535452 2.845151 2.845151 -0.004580 0.000039 0.000287
|
|
2.845151 8.535452 2.845151 -0.001779 0.001732 -0.000287
|
|
8.535452 8.535452 2.845151 0.001779 -0.000039 -0.000469
|
|
2.845151 2.845151 8.535452 0.001779 -0.000039 -0.000469
|
|
8.535452 2.845151 8.535452 -0.001779 0.001732 -0.000287
|
|
2.845151 8.535452 8.535452 -0.004580 0.000039 0.000287
|
|
8.535452 8.535452 8.535452 0.004580 -0.001732 0.000469
|
|
2.845151 0.000000 0.000000 -0.087584 -0.000564 0.005098
|
|
8.535452 0.000000 0.000000 0.087584 -0.000192 -0.003405
|
|
2.845151 5.690301 0.000000 -0.088138 0.000564 0.003405
|
|
8.535452 5.690301 0.000000 0.088138 0.000192 -0.005098
|
|
2.845151 0.000000 5.690301 0.088138 0.000192 -0.005098
|
|
8.535452 0.000000 5.690301 -0.088138 0.000564 0.003405
|
|
2.845151 5.690301 5.690301 0.087584 -0.000192 -0.003405
|
|
8.535452 5.690301 5.690301 -0.087584 -0.000564 0.005098
|
|
0.000000 2.845151 0.000000 -0.000277 -0.085240 0.002117
|
|
5.690301 2.845151 0.000000 0.000277 -0.085794 0.004918
|
|
0.000000 8.535452 0.000000 0.000095 0.085240 -0.004918
|
|
5.690301 8.535452 0.000000 -0.000095 0.085794 -0.002117
|
|
0.000000 2.845151 5.690301 -0.000095 0.085794 -0.002117
|
|
5.690301 2.845151 5.690301 0.000095 0.085240 -0.004918
|
|
0.000000 8.535452 5.690301 0.000277 -0.085794 0.004918
|
|
5.690301 8.535452 5.690301 -0.000277 -0.085240 0.002117
|
|
0.000000 0.000000 2.845151 0.005137 0.000338 -0.173378
|
|
5.690301 0.000000 2.845151 -0.005137 0.006697 0.002345
|
|
0.000000 5.690301 2.845151 0.003366 -0.000338 -0.002345
|
|
5.690301 5.690301 2.845151 -0.003366 -0.006697 0.173378
|
|
0.000000 0.000000 8.535452 -0.003366 -0.006697 0.173378
|
|
5.690301 0.000000 8.535452 0.003366 -0.000338 -0.002345
|
|
0.000000 5.690301 8.535452 -0.005137 0.006697 0.002345
|
|
5.690301 5.690301 8.535452 0.005137 0.000338 -0.173378
|
|
|
|
12 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.160806 -0.012968 -0.034471
|
|
5.690301 0.000000 0.000000 -0.160806 0.019959 -0.022591
|
|
0.000000 5.690301 0.000000 0.100588 0.012968 0.022591
|
|
5.690301 5.690301 0.000000 -0.100588 -0.019959 0.034471
|
|
0.000000 0.000000 5.690301 -0.100588 -0.019959 0.034471
|
|
5.690301 0.000000 5.690301 0.100588 0.012968 0.022591
|
|
0.000000 5.690301 5.690301 -0.160806 0.019959 -0.022591
|
|
5.690301 5.690301 5.690301 0.160806 -0.012968 -0.034471
|
|
0.000000 2.845151 2.845151 -0.060374 0.138572 0.027951
|
|
5.690301 2.845151 2.845151 0.060374 -0.081509 -0.034942
|
|
0.000000 8.535452 2.845151 -0.091401 -0.138572 0.034942
|
|
5.690301 8.535452 2.845151 0.091401 0.081509 -0.027951
|
|
0.000000 2.845151 8.535452 0.091401 0.081509 -0.027951
|
|
5.690301 2.845151 8.535452 -0.091401 -0.138572 0.034942
|
|
0.000000 8.535452 8.535452 0.060374 -0.081509 -0.034942
|
|
5.690301 8.535452 8.535452 -0.060374 0.138572 0.027951
|
|
2.845151 0.000000 2.845151 0.115981 0.106155 -0.162143
|
|
8.535452 0.000000 2.845151 -0.115981 0.075128 0.099251
|
|
2.845151 5.690301 2.845151 -0.104100 -0.106155 -0.099251
|
|
8.535452 5.690301 2.845151 0.104100 -0.075128 0.162143
|
|
2.845151 0.000000 8.535452 0.104100 -0.075128 0.162143
|
|
8.535452 0.000000 8.535452 -0.104100 -0.106155 -0.099251
|
|
2.845151 5.690301 8.535452 -0.115981 0.075128 0.099251
|
|
8.535452 5.690301 8.535452 0.115981 0.106155 -0.162143
|
|
2.845151 2.845151 0.000000 0.047910 -0.061555 0.014754
|
|
8.535452 2.845151 0.000000 -0.047910 -0.001337 0.166529
|
|
2.845151 8.535452 0.000000 0.014983 0.061555 -0.166529
|
|
8.535452 8.535452 0.000000 -0.014983 0.001337 -0.014754
|
|
2.845151 2.845151 5.690301 -0.014983 0.001337 -0.014754
|
|
8.535452 2.845151 5.690301 0.014983 0.061555 -0.166529
|
|
2.845151 8.535452 5.690301 -0.047910 -0.001337 0.166529
|
|
8.535452 8.535452 5.690301 0.047910 -0.061555 0.014754
|
|
2.845151 2.845151 2.845151 -0.012632 0.000890 0.075664
|
|
8.535452 2.845151 2.845151 0.012632 -0.033064 -0.071722
|
|
2.845151 8.535452 2.845151 0.005934 -0.000890 0.071722
|
|
8.535452 8.535452 2.845151 -0.005934 0.033064 -0.075664
|
|
2.845151 2.845151 8.535452 -0.005934 0.033064 -0.075664
|
|
8.535452 2.845151 8.535452 0.005934 -0.000890 0.071722
|
|
2.845151 8.535452 8.535452 0.012632 -0.033064 -0.071722
|
|
8.535452 8.535452 8.535452 -0.012632 0.000890 0.075664
|
|
2.845151 0.000000 0.000000 -0.079777 -0.010718 0.058876
|
|
8.535452 0.000000 0.000000 0.079777 0.006776 -0.026702
|
|
2.845151 5.690301 0.000000 0.044315 0.010718 0.026702
|
|
8.535452 5.690301 0.000000 -0.044315 -0.006776 -0.058876
|
|
2.845151 0.000000 5.690301 -0.044315 -0.006776 -0.058876
|
|
8.535452 0.000000 5.690301 0.044315 0.010718 0.026702
|
|
2.845151 5.690301 5.690301 0.079777 0.006776 -0.026702
|
|
8.535452 5.690301 5.690301 -0.079777 -0.010718 0.058876
|
|
0.000000 2.845151 0.000000 -0.082441 -0.044315 -0.047759
|
|
5.690301 2.845151 0.000000 0.082441 0.079777 -0.054457
|
|
0.000000 8.535452 0.000000 -0.064946 0.044315 0.054457
|
|
5.690301 8.535452 0.000000 0.064946 -0.079777 0.047759
|
|
0.000000 2.845151 5.690301 0.064946 -0.079777 0.047759
|
|
5.690301 2.845151 5.690301 -0.064946 0.044315 0.054457
|
|
0.000000 8.535452 5.690301 0.082441 0.079777 -0.054457
|
|
5.690301 8.535452 5.690301 -0.082441 -0.044315 -0.047759
|
|
0.000000 0.000000 2.845151 0.025812 -0.041825 0.000000
|
|
5.690301 0.000000 2.845151 -0.025812 -0.060391 0.035462
|
|
0.000000 5.690301 2.845151 0.059766 0.041825 -0.035462
|
|
5.690301 5.690301 2.845151 -0.059766 0.060391 0.000000
|
|
0.000000 0.000000 8.535452 -0.059766 0.060391 0.000000
|
|
5.690301 0.000000 8.535452 0.059766 0.041825 -0.035462
|
|
0.000000 5.690301 8.535452 -0.025812 -0.060391 0.035462
|
|
5.690301 5.690301 8.535452 0.025812 -0.041825 0.000000
|
|
|
|
13 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.086172 -0.085905 0.104179
|
|
5.690301 0.000000 0.000000 -0.086172 -0.043388 0.123796
|
|
0.000000 5.690301 0.000000 0.054197 0.085905 -0.123796
|
|
5.690301 5.690301 0.000000 -0.054197 0.043388 -0.104179
|
|
0.000000 0.000000 5.690301 -0.054197 0.043388 -0.104179
|
|
5.690301 0.000000 5.690301 0.054197 0.085905 -0.123796
|
|
0.000000 5.690301 5.690301 -0.086172 -0.043388 0.123796
|
|
5.690301 5.690301 5.690301 0.086172 -0.085905 0.104179
|
|
0.000000 2.845151 2.845151 -0.008455 -0.032291 0.035925
|
|
5.690301 2.845151 2.845151 0.008455 -0.195684 0.093369
|
|
0.000000 8.535452 2.845151 0.123478 0.032291 -0.093369
|
|
5.690301 8.535452 2.845151 -0.123478 0.195684 -0.035925
|
|
0.000000 2.845151 8.535452 -0.123478 0.195684 -0.035925
|
|
5.690301 2.845151 8.535452 0.123478 0.032291 -0.093369
|
|
0.000000 8.535452 8.535452 0.008455 -0.195684 0.093369
|
|
5.690301 8.535452 8.535452 -0.008455 -0.032291 0.035925
|
|
2.845151 0.000000 2.845151 0.091505 -0.157468 -0.038716
|
|
8.535452 0.000000 2.845151 -0.091505 -0.025534 0.101653
|
|
2.845151 5.690301 2.845151 -0.071888 0.157468 -0.101653
|
|
8.535452 5.690301 2.845151 0.071888 0.025534 0.038716
|
|
2.845151 0.000000 8.535452 0.071888 0.025534 0.038716
|
|
8.535452 0.000000 8.535452 -0.071888 0.157468 -0.101653
|
|
2.845151 5.690301 8.535452 -0.091505 -0.025534 0.101653
|
|
8.535452 5.690301 8.535452 0.091505 -0.157468 -0.038716
|
|
2.845151 2.845151 0.000000 -0.007463 0.015481 -0.033990
|
|
8.535452 2.845151 0.000000 0.007463 0.047456 -0.149012
|
|
2.845151 8.535452 0.000000 -0.049980 -0.015481 0.149012
|
|
8.535452 8.535452 0.000000 0.049980 -0.047456 0.033990
|
|
2.845151 2.845151 5.690301 0.049980 -0.047456 0.033990
|
|
8.535452 2.845151 5.690301 -0.049980 -0.015481 0.149012
|
|
2.845151 8.535452 5.690301 0.007463 0.047456 -0.149012
|
|
8.535452 8.535452 5.690301 -0.007463 0.015481 -0.033990
|
|
2.845151 2.845151 2.845151 -0.017517 0.073286 0.003122
|
|
8.535452 2.845151 2.845151 0.017517 0.055257 -0.076025
|
|
2.845151 8.535452 2.845151 0.006456 -0.073286 0.076025
|
|
8.535452 8.535452 2.845151 -0.006456 -0.055257 -0.003122
|
|
2.845151 2.845151 8.535452 -0.006456 -0.055257 -0.003122
|
|
8.535452 2.845151 8.535452 0.006456 -0.073286 0.076025
|
|
2.845151 8.535452 8.535452 0.017517 0.055257 -0.076025
|
|
8.535452 8.535452 8.535452 -0.017517 0.073286 0.003122
|
|
2.845151 0.000000 0.000000 -0.029870 0.073646 -0.096699
|
|
8.535452 0.000000 0.000000 0.029870 -0.000744 -0.031844
|
|
2.845151 5.690301 0.000000 0.062259 -0.073646 0.031844
|
|
8.535452 5.690301 0.000000 -0.062259 0.000744 0.096699
|
|
2.845151 0.000000 5.690301 -0.062259 0.000744 0.096699
|
|
8.535452 0.000000 5.690301 0.062259 -0.073646 0.031844
|
|
2.845151 5.690301 5.690301 0.029870 -0.000744 -0.031844
|
|
8.535452 5.690301 5.690301 -0.029870 0.073646 -0.096699
|
|
0.000000 2.845151 0.000000 -0.002378 -0.063808 0.057123
|
|
5.690301 2.845151 0.000000 0.002378 0.028321 0.046062
|
|
0.000000 8.535452 0.000000 -0.076769 0.063808 -0.046062
|
|
5.690301 8.535452 0.000000 0.076769 -0.028321 -0.057123
|
|
0.000000 2.845151 5.690301 0.076769 -0.028321 -0.057123
|
|
5.690301 2.845151 5.690301 -0.076769 0.063808 -0.046062
|
|
0.000000 8.535452 5.690301 0.002378 0.028321 0.046062
|
|
5.690301 8.535452 5.690301 -0.002378 -0.063808 0.057123
|
|
0.000000 0.000000 2.845151 -0.041442 0.063579 -0.001549
|
|
5.690301 0.000000 2.845151 0.041442 0.039606 -0.033938
|
|
0.000000 5.690301 2.845151 -0.023413 -0.063579 0.033938
|
|
5.690301 5.690301 2.845151 0.023413 -0.039606 0.001549
|
|
0.000000 0.000000 8.535452 0.023413 -0.039606 0.001549
|
|
5.690301 0.000000 8.535452 -0.023413 -0.063579 0.033938
|
|
0.000000 5.690301 8.535452 0.041442 0.039606 -0.033938
|
|
5.690301 5.690301 8.535452 -0.041442 0.063579 -0.001549
|
|
|
|
14 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.109996 -0.045118 0.184462
|
|
5.690301 0.000000 0.000000 0.109996 0.049416 -0.030889
|
|
0.000000 5.690301 0.000000 -0.003141 0.045118 0.030889
|
|
5.690301 5.690301 0.000000 0.003141 -0.049416 -0.184462
|
|
0.000000 0.000000 5.690301 0.003141 -0.049416 -0.184462
|
|
5.690301 0.000000 5.690301 -0.003141 0.045118 0.030889
|
|
0.000000 5.690301 5.690301 0.109996 0.049416 -0.030889
|
|
5.690301 5.690301 5.690301 -0.109996 -0.045118 0.184462
|
|
0.000000 2.845151 2.845151 -0.114486 -0.065466 0.067670
|
|
5.690301 2.845151 2.845151 0.114486 -0.088107 -0.071968
|
|
0.000000 8.535452 2.845151 0.065867 0.065466 0.071968
|
|
5.690301 8.535452 2.845151 -0.065867 0.088107 -0.067670
|
|
0.000000 2.845151 8.535452 -0.065867 0.088107 -0.067670
|
|
5.690301 2.845151 8.535452 0.065867 0.065466 0.071968
|
|
0.000000 8.535452 8.535452 0.114486 -0.088107 -0.071968
|
|
5.690301 8.535452 8.535452 -0.114486 -0.065466 0.067670
|
|
2.845151 0.000000 2.845151 -0.096355 -0.035546 -0.013642
|
|
8.535452 0.000000 2.845151 0.096355 0.144806 -0.126779
|
|
2.845151 5.690301 2.845151 -0.118996 0.035546 0.126779
|
|
8.535452 5.690301 2.845151 0.118996 -0.144806 0.013642
|
|
2.845151 0.000000 8.535452 0.118996 -0.144806 0.013642
|
|
8.535452 0.000000 8.535452 -0.118996 0.035546 0.126779
|
|
2.845151 5.690301 8.535452 0.096355 0.144806 -0.126779
|
|
8.535452 5.690301 8.535452 -0.096355 -0.035546 -0.013642
|
|
2.845151 2.845151 0.000000 0.117086 -0.016783 0.030320
|
|
8.535452 2.845151 0.000000 -0.117086 -0.123638 0.078940
|
|
2.845151 8.535452 0.000000 0.022552 0.016783 -0.078940
|
|
8.535452 8.535452 0.000000 -0.022552 0.123638 -0.030320
|
|
2.845151 2.845151 5.690301 -0.022552 0.123638 -0.030320
|
|
8.535452 2.845151 5.690301 0.022552 0.016783 -0.078940
|
|
2.845151 8.535452 5.690301 -0.117086 -0.123638 0.078940
|
|
8.535452 8.535452 5.690301 0.117086 -0.016783 0.030320
|
|
2.845151 2.845151 2.845151 0.034061 0.013171 -0.030684
|
|
8.535452 2.845151 2.845151 -0.034061 0.073421 0.033108
|
|
2.845151 8.535452 2.845151 0.087364 -0.013171 -0.033108
|
|
8.535452 8.535452 2.845151 -0.087364 -0.073421 0.030684
|
|
2.845151 2.845151 8.535452 -0.087364 -0.073421 0.030684
|
|
8.535452 2.845151 8.535452 0.087364 -0.013171 -0.033108
|
|
2.845151 8.535452 8.535452 -0.034061 0.073421 0.033108
|
|
8.535452 8.535452 8.535452 0.034061 0.013171 -0.030684
|
|
2.845151 0.000000 0.000000 -0.045751 0.049634 -0.029589
|
|
8.535452 0.000000 0.000000 0.045751 -0.052057 -0.057003
|
|
2.845151 5.690301 0.000000 -0.032984 -0.049634 0.057003
|
|
8.535452 5.690301 0.000000 0.032984 0.052057 0.029589
|
|
2.845151 0.000000 5.690301 0.032984 0.052057 0.029589
|
|
8.535452 0.000000 5.690301 -0.032984 -0.049634 0.057003
|
|
2.845151 5.690301 5.690301 0.045751 -0.052057 -0.057003
|
|
8.535452 5.690301 5.690301 -0.045751 0.049634 -0.029589
|
|
0.000000 2.845151 0.000000 0.082742 0.033205 -0.091516
|
|
5.690301 2.845151 0.000000 -0.082742 0.045971 0.029910
|
|
0.000000 8.535452 0.000000 -0.018950 -0.033205 -0.029910
|
|
5.690301 8.535452 0.000000 0.018950 -0.045971 0.091516
|
|
0.000000 2.845151 5.690301 0.018950 -0.045971 0.091516
|
|
5.690301 2.845151 5.690301 -0.018950 -0.033205 -0.029910
|
|
0.000000 8.535452 5.690301 -0.082742 0.045971 0.029910
|
|
5.690301 8.535452 5.690301 0.082742 0.033205 -0.091516
|
|
0.000000 0.000000 2.845151 0.043832 -0.004151 0.000221
|
|
5.690301 0.000000 2.845151 -0.043832 -0.057455 0.078956
|
|
0.000000 5.690301 2.845151 -0.016418 0.004151 -0.078956
|
|
5.690301 5.690301 2.845151 0.016418 0.057455 -0.000221
|
|
0.000000 0.000000 8.535452 0.016418 0.057455 -0.000221
|
|
5.690301 0.000000 8.535452 -0.016418 0.004151 -0.078956
|
|
0.000000 5.690301 8.535452 -0.043832 -0.057455 0.078956
|
|
5.690301 5.690301 8.535452 0.043832 -0.004151 0.000221
|
|
|
|
15 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.005445 -0.146475 -0.016103
|
|
5.690301 0.000000 0.000000 -0.005445 0.038611 0.003103
|
|
0.000000 5.690301 0.000000 -0.027391 0.146475 -0.003103
|
|
5.690301 5.690301 0.000000 0.027391 -0.038611 0.016103
|
|
0.000000 0.000000 5.690301 0.027391 -0.038611 0.016103
|
|
5.690301 0.000000 5.690301 -0.027391 0.146475 -0.003103
|
|
0.000000 5.690301 5.690301 -0.005445 0.038611 0.003103
|
|
5.690301 5.690301 5.690301 0.005445 -0.146475 -0.016103
|
|
0.000000 2.845151 2.845151 0.127861 -0.004339 0.020212
|
|
5.690301 2.845151 2.845151 -0.127861 0.017339 0.087651
|
|
0.000000 8.535452 2.845151 0.108870 0.004339 -0.087651
|
|
5.690301 8.535452 2.845151 -0.108870 -0.017339 -0.020212
|
|
0.000000 2.845151 8.535452 -0.108870 -0.017339 -0.020212
|
|
5.690301 2.845151 8.535452 0.108870 0.004339 -0.087651
|
|
0.000000 8.535452 8.535452 -0.127861 0.017339 0.087651
|
|
5.690301 8.535452 8.535452 0.127861 -0.004339 0.020212
|
|
2.845151 0.000000 2.845151 -0.001237 0.142095 0.060853
|
|
8.535452 0.000000 2.845151 0.001237 0.123105 0.038907
|
|
2.845151 5.690301 2.845151 0.020442 -0.142095 -0.038907
|
|
8.535452 5.690301 2.845151 -0.020442 -0.123105 -0.060853
|
|
2.845151 0.000000 8.535452 -0.020442 -0.123105 -0.060853
|
|
8.535452 0.000000 8.535452 0.020442 -0.142095 -0.038907
|
|
2.845151 5.690301 8.535452 0.001237 0.123105 0.038907
|
|
8.535452 5.690301 8.535452 -0.001237 0.142095 0.060853
|
|
2.845151 2.845151 0.000000 0.058823 0.033462 0.250965
|
|
8.535452 2.845151 0.000000 -0.058823 0.066298 0.014235
|
|
2.845151 8.535452 0.000000 -0.126262 -0.033462 -0.014235
|
|
8.535452 8.535452 0.000000 0.126262 -0.066298 -0.250965
|
|
2.845151 2.845151 5.690301 0.126262 -0.066298 -0.250965
|
|
8.535452 2.845151 5.690301 -0.126262 -0.033462 -0.014235
|
|
2.845151 8.535452 5.690301 -0.058823 0.066298 0.014235
|
|
8.535452 8.535452 5.690301 0.058823 0.033462 0.250965
|
|
2.845151 2.845151 2.845151 -0.057595 0.005592 -0.036597
|
|
8.535452 2.845151 2.845151 0.057595 -0.012922 -0.024222
|
|
2.845151 8.535452 2.845151 0.046766 -0.005592 0.024222
|
|
8.535452 8.535452 2.845151 -0.046766 0.012922 0.036597
|
|
2.845151 2.845151 8.535452 -0.046766 0.012922 0.036597
|
|
8.535452 2.845151 8.535452 0.046766 -0.005592 0.024222
|
|
2.845151 8.535452 8.535452 0.057595 -0.012922 -0.024222
|
|
8.535452 8.535452 8.535452 -0.057595 0.005592 -0.036597
|
|
2.845151 0.000000 0.000000 0.025124 0.025056 -0.063075
|
|
8.535452 0.000000 0.000000 -0.025124 0.035763 0.070405
|
|
2.845151 5.690301 0.000000 0.012901 -0.025056 -0.070405
|
|
8.535452 5.690301 0.000000 -0.012901 -0.035763 0.063075
|
|
2.845151 0.000000 5.690301 -0.012901 -0.035763 0.063075
|
|
8.535452 0.000000 5.690301 0.012901 -0.025056 -0.070405
|
|
2.845151 5.690301 5.690301 -0.025124 0.035763 0.070405
|
|
8.535452 5.690301 5.690301 0.025124 0.025056 -0.063075
|
|
0.000000 2.845151 0.000000 0.000833 -0.022013 -0.069352
|
|
5.690301 2.845151 0.000000 -0.000833 -0.034236 -0.080181
|
|
0.000000 8.535452 0.000000 0.011541 0.022013 0.080181
|
|
5.690301 8.535452 0.000000 -0.011541 0.034236 0.069352
|
|
0.000000 2.845151 5.690301 -0.011541 0.034236 0.069352
|
|
5.690301 2.845151 5.690301 0.011541 0.022013 0.080181
|
|
0.000000 8.535452 5.690301 -0.000833 -0.034236 -0.080181
|
|
5.690301 8.535452 5.690301 0.000833 -0.022013 -0.069352
|
|
0.000000 0.000000 2.845151 -0.075997 -0.022586 -0.009112
|
|
5.690301 0.000000 2.845151 0.075997 -0.126947 -0.047137
|
|
0.000000 5.690301 2.845151 -0.057483 0.022586 0.047137
|
|
5.690301 5.690301 2.845151 0.057483 0.126947 0.009112
|
|
0.000000 0.000000 8.535452 0.057483 0.126947 0.009112
|
|
5.690301 0.000000 8.535452 -0.057483 0.022586 0.047137
|
|
0.000000 5.690301 8.535452 0.075997 -0.126947 -0.047137
|
|
5.690301 5.690301 8.535452 -0.075997 -0.022586 -0.009112
|
|
|
|
16 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.023177 0.052195 0.049522
|
|
5.690301 0.000000 0.000000 -0.023177 -0.114314 0.155039
|
|
0.000000 5.690301 0.000000 0.133365 -0.052195 -0.155039
|
|
5.690301 5.690301 0.000000 -0.133365 0.114314 -0.049522
|
|
0.000000 0.000000 5.690301 -0.133365 0.114314 -0.049522
|
|
5.690301 0.000000 5.690301 0.133365 -0.052195 -0.155039
|
|
0.000000 5.690301 5.690301 -0.023177 -0.114314 0.155039
|
|
5.690301 5.690301 5.690301 0.023177 0.052195 0.049522
|
|
0.000000 2.845151 2.845151 0.043273 -0.205284 0.062486
|
|
5.690301 2.845151 2.845151 -0.043273 0.000723 -0.000367
|
|
0.000000 8.535452 2.845151 -0.019306 0.205284 0.000367
|
|
5.690301 8.535452 2.845151 0.019306 -0.000723 -0.062486
|
|
0.000000 2.845151 8.535452 0.019306 -0.000723 -0.062486
|
|
5.690301 2.845151 8.535452 -0.019306 0.205284 0.000367
|
|
0.000000 8.535452 8.535452 -0.043273 0.000723 -0.000367
|
|
5.690301 8.535452 8.535452 0.043273 -0.205284 0.062486
|
|
2.845151 0.000000 2.845151 -0.050245 0.089708 -0.109698
|
|
8.535452 0.000000 2.845151 0.050245 0.027129 0.046844
|
|
2.845151 5.690301 2.845151 0.155763 -0.089708 -0.046844
|
|
8.535452 5.690301 2.845151 -0.155763 -0.027129 0.109698
|
|
2.845151 0.000000 8.535452 -0.155763 -0.027129 0.109698
|
|
8.535452 0.000000 8.535452 0.155763 -0.089708 -0.046844
|
|
2.845151 5.690301 8.535452 0.050245 0.027129 0.046844
|
|
8.535452 5.690301 8.535452 -0.050245 0.089708 -0.109698
|
|
2.845151 2.845151 0.000000 -0.051828 0.023667 0.070403
|
|
8.535452 2.845151 0.000000 0.051828 -0.086521 0.046435
|
|
2.845151 8.535452 0.000000 0.114681 -0.023667 -0.046435
|
|
8.535452 8.535452 0.000000 -0.114681 0.086521 -0.070403
|
|
2.845151 2.845151 5.690301 -0.114681 0.086521 -0.070403
|
|
8.535452 2.845151 5.690301 0.114681 -0.023667 -0.046435
|
|
2.845151 8.535452 5.690301 0.051828 -0.086521 0.046435
|
|
8.535452 8.535452 5.690301 -0.051828 0.023667 0.070403
|
|
2.845151 2.845151 2.845151 0.017195 0.026606 0.026620
|
|
8.535452 2.845151 2.845151 -0.017195 0.088736 -0.061646
|
|
2.845151 8.535452 2.845151 -0.076691 -0.026606 0.061646
|
|
8.535452 8.535452 2.845151 0.076691 -0.088736 -0.026620
|
|
2.845151 2.845151 8.535452 0.076691 -0.088736 -0.026620
|
|
8.535452 2.845151 8.535452 -0.076691 -0.026606 0.061646
|
|
2.845151 8.535452 8.535452 -0.017195 0.088736 -0.061646
|
|
8.535452 8.535452 8.535452 0.017195 0.026606 0.026620
|
|
2.845151 0.000000 0.000000 0.040359 -0.000130 -0.064428
|
|
8.535452 0.000000 0.000000 -0.040359 0.035155 -0.050914
|
|
2.845151 5.690301 0.000000 -0.075798 0.000130 0.050914
|
|
8.535452 5.690301 0.000000 0.075798 -0.035155 0.064428
|
|
2.845151 0.000000 5.690301 0.075798 -0.035155 0.064428
|
|
8.535452 0.000000 5.690301 -0.075798 0.000130 0.050914
|
|
2.845151 5.690301 5.690301 -0.040359 0.035155 -0.050914
|
|
8.535452 5.690301 5.690301 0.040359 -0.000130 -0.064428
|
|
0.000000 2.845151 0.000000 -0.061776 0.075799 -0.003191
|
|
5.690301 2.845151 0.000000 0.061776 -0.040359 -0.062687
|
|
0.000000 8.535452 0.000000 -0.026491 -0.075799 0.062687
|
|
5.690301 8.535452 0.000000 0.026491 0.040359 0.003191
|
|
0.000000 2.845151 5.690301 0.026491 0.040359 0.003191
|
|
5.690301 2.845151 5.690301 -0.026491 -0.075799 0.062687
|
|
0.000000 8.535452 5.690301 0.061776 -0.040359 -0.062687
|
|
5.690301 8.535452 5.690301 -0.061776 0.075799 -0.003191
|
|
0.000000 0.000000 2.845151 0.024308 -0.079882 0.000000
|
|
5.690301 0.000000 2.845151 -0.024308 0.014004 0.035440
|
|
0.000000 5.690301 2.845151 -0.037822 0.079882 -0.035440
|
|
5.690301 5.690301 2.845151 0.037822 -0.014004 0.000000
|
|
0.000000 0.000000 8.535452 0.037822 -0.014004 0.000000
|
|
5.690301 0.000000 8.535452 -0.037822 0.079882 -0.035440
|
|
0.000000 5.690301 8.535452 -0.024308 0.014004 0.035440
|
|
5.690301 5.690301 8.535452 0.024308 -0.079882 0.000000
|
|
|
|
17 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.143897 -0.091074 0.122419
|
|
5.690301 0.000000 0.000000 -0.143897 -0.086807 -0.087518
|
|
0.000000 5.690301 0.000000 -0.103019 0.091074 0.087518
|
|
5.690301 5.690301 0.000000 0.103019 0.086807 -0.122419
|
|
0.000000 0.000000 5.690301 0.103019 0.086807 -0.122419
|
|
5.690301 0.000000 5.690301 -0.103019 0.091074 0.087518
|
|
0.000000 5.690301 5.690301 -0.143897 -0.086807 -0.087518
|
|
5.690301 5.690301 5.690301 0.143897 -0.091074 0.122419
|
|
0.000000 2.845151 2.845151 -0.044670 -0.096508 0.064535
|
|
5.690301 2.845151 2.845151 0.044670 0.061607 0.113347
|
|
0.000000 8.535452 2.845151 -0.091718 0.096508 -0.113347
|
|
5.690301 8.535452 2.845151 0.091718 -0.061607 -0.064535
|
|
0.000000 2.845151 8.535452 0.091718 -0.061607 -0.064535
|
|
5.690301 2.845151 8.535452 -0.091718 0.096508 -0.113347
|
|
0.000000 8.535452 8.535452 0.044670 0.061607 0.113347
|
|
5.690301 8.535452 8.535452 -0.044670 -0.096508 0.064535
|
|
2.845151 0.000000 2.845151 -0.184026 0.019200 0.000944
|
|
8.535452 0.000000 2.845151 0.184026 -0.027848 0.041821
|
|
2.845151 5.690301 2.845151 -0.025911 -0.019200 -0.041821
|
|
8.535452 5.690301 2.845151 0.025911 0.027848 -0.000944
|
|
2.845151 0.000000 8.535452 0.025911 0.027848 -0.000944
|
|
8.535452 0.000000 8.535452 -0.025911 -0.019200 -0.041821
|
|
2.845151 5.690301 8.535452 0.184026 -0.027848 0.041821
|
|
8.535452 5.690301 8.535452 -0.184026 0.019200 0.000944
|
|
2.845151 2.845151 0.000000 -0.022273 -0.102076 -0.072519
|
|
8.535452 2.845151 0.000000 0.022273 0.144840 0.063870
|
|
2.845151 8.535452 0.000000 -0.026539 0.102076 -0.063870
|
|
8.535452 8.535452 0.000000 0.026539 -0.144840 0.072519
|
|
2.845151 2.845151 5.690301 0.026539 -0.144840 0.072519
|
|
8.535452 2.845151 5.690301 -0.026539 0.102076 -0.063870
|
|
2.845151 8.535452 5.690301 0.022273 0.144840 0.063870
|
|
8.535452 8.535452 5.690301 -0.022273 -0.102076 -0.072519
|
|
2.845151 2.845151 2.845151 0.057984 0.079451 -0.038625
|
|
8.535452 2.845151 2.845151 -0.057984 -0.059772 -0.061673
|
|
2.845151 8.535452 2.845151 0.060389 -0.079451 0.061673
|
|
8.535452 8.535452 2.845151 -0.060389 0.059772 0.038625
|
|
2.845151 2.845151 8.535452 -0.060389 0.059772 0.038625
|
|
8.535452 2.845151 8.535452 0.060389 -0.079451 0.061673
|
|
2.845151 8.535452 8.535452 -0.057984 -0.059772 -0.061673
|
|
8.535452 8.535452 8.535452 0.057984 0.079451 -0.038625
|
|
2.845151 0.000000 0.000000 0.058338 0.036885 0.028612
|
|
8.535452 0.000000 0.000000 -0.058338 0.063413 -0.048291
|
|
2.845151 5.690301 0.000000 -0.030815 -0.036885 0.048291
|
|
8.535452 5.690301 0.000000 0.030815 -0.063413 -0.028612
|
|
2.845151 0.000000 5.690301 0.030815 -0.063413 -0.028612
|
|
8.535452 0.000000 5.690301 -0.030815 -0.036885 0.048291
|
|
2.845151 5.690301 5.690301 -0.058338 0.063413 -0.048291
|
|
8.535452 5.690301 5.690301 0.058338 0.036885 0.028612
|
|
0.000000 2.845151 0.000000 -0.024788 0.032520 -0.056748
|
|
5.690301 2.845151 0.000000 0.024788 -0.056633 0.061625
|
|
0.000000 8.535452 0.000000 0.001740 -0.032520 -0.061625
|
|
5.690301 8.535452 0.000000 -0.001740 0.056633 0.056748
|
|
0.000000 2.845151 5.690301 -0.001740 0.056633 0.056748
|
|
5.690301 2.845151 5.690301 0.001740 -0.032520 -0.061625
|
|
0.000000 8.535452 5.690301 0.024788 -0.056633 0.061625
|
|
5.690301 8.535452 5.690301 -0.024788 0.032520 -0.056748
|
|
0.000000 0.000000 2.845151 -0.031160 0.003641 0.001705
|
|
5.690301 0.000000 2.845151 0.031160 0.001235 -0.025818
|
|
0.000000 5.690301 2.845151 0.108063 -0.003641 0.025818
|
|
5.690301 5.690301 2.845151 -0.108063 -0.001235 -0.001705
|
|
0.000000 0.000000 8.535452 -0.108063 -0.001235 -0.001705
|
|
5.690301 0.000000 8.535452 0.108063 -0.003641 0.025818
|
|
0.000000 5.690301 8.535452 0.031160 0.001235 -0.025818
|
|
5.690301 5.690301 8.535452 -0.031160 0.003641 0.001705
|
|
|
|
18 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.008616 0.188308 0.117457
|
|
5.690301 0.000000 0.000000 0.008616 -0.092742 -0.032604
|
|
0.000000 5.690301 0.000000 -0.072036 -0.188308 0.032604
|
|
5.690301 5.690301 0.000000 0.072036 0.092742 -0.117457
|
|
0.000000 0.000000 5.690301 0.072036 0.092742 -0.117457
|
|
5.690301 0.000000 5.690301 -0.072036 -0.188308 0.032604
|
|
0.000000 5.690301 5.690301 0.008616 -0.092742 -0.032604
|
|
5.690301 5.690301 5.690301 -0.008616 0.188308 0.117457
|
|
0.000000 2.845151 2.845151 0.078006 0.035756 -0.086210
|
|
5.690301 2.845151 2.845151 -0.078006 -0.120610 -0.009356
|
|
0.000000 8.535452 2.845151 0.016424 -0.035756 0.009356
|
|
5.690301 8.535452 2.845151 -0.016424 0.120610 0.086210
|
|
0.000000 2.845151 8.535452 -0.016424 0.120610 0.086210
|
|
5.690301 2.845151 8.535452 0.016424 -0.035756 0.009356
|
|
0.000000 8.535452 8.535452 -0.078006 -0.120610 -0.009356
|
|
5.690301 8.535452 8.535452 0.078006 0.035756 -0.086210
|
|
2.845151 0.000000 2.845151 0.003152 0.086363 0.078751
|
|
8.535452 0.000000 2.845151 -0.003152 0.024781 -0.001900
|
|
2.845151 5.690301 2.845151 -0.153214 -0.086363 0.001900
|
|
8.535452 5.690301 2.845151 0.153214 -0.024781 -0.078751
|
|
2.845151 0.000000 8.535452 0.153214 -0.024781 -0.078751
|
|
8.535452 0.000000 8.535452 -0.153214 -0.086363 0.001900
|
|
2.845151 5.690301 8.535452 -0.003152 0.024781 -0.001900
|
|
8.535452 5.690301 8.535452 0.003152 0.086363 0.078751
|
|
2.845151 2.845151 0.000000 -0.178951 0.006716 0.102787
|
|
8.535452 2.845151 0.000000 0.178951 0.070136 0.008357
|
|
2.845151 8.535452 0.000000 0.102098 -0.006716 -0.008357
|
|
8.535452 8.535452 0.000000 -0.102098 -0.070136 -0.102787
|
|
2.845151 2.845151 5.690301 -0.102098 -0.070136 -0.102787
|
|
8.535452 2.845151 5.690301 0.102098 -0.006716 -0.008357
|
|
2.845151 8.535452 5.690301 0.178951 0.070136 0.008357
|
|
8.535452 8.535452 5.690301 -0.178951 0.006716 0.102787
|
|
2.845151 2.845151 2.845151 0.121541 0.041802 0.004205
|
|
8.535452 2.845151 2.845151 -0.121541 0.006043 0.049680
|
|
2.845151 8.535452 2.845151 -0.036929 -0.041802 -0.049680
|
|
8.535452 8.535452 2.845151 0.036929 -0.006043 -0.004205
|
|
2.845151 2.845151 8.535452 0.036929 -0.006043 -0.004205
|
|
8.535452 2.845151 8.535452 -0.036929 -0.041802 -0.049680
|
|
2.845151 8.535452 8.535452 -0.121541 0.006043 0.049680
|
|
8.535452 8.535452 8.535452 0.121541 0.041802 0.004205
|
|
2.845151 0.000000 0.000000 -0.022417 -0.044304 -0.050544
|
|
8.535452 0.000000 0.000000 0.022417 -0.009581 0.002700
|
|
2.845151 5.690301 0.000000 0.065750 0.044304 -0.002700
|
|
8.535452 5.690301 0.000000 -0.065750 0.009581 0.050544
|
|
2.845151 0.000000 5.690301 -0.065750 0.009581 0.050544
|
|
8.535452 0.000000 5.690301 0.065750 0.044304 -0.002700
|
|
2.845151 5.690301 5.690301 0.022417 -0.009581 0.002700
|
|
8.535452 5.690301 5.690301 -0.022417 -0.044304 -0.050544
|
|
0.000000 2.845151 0.000000 0.005376 -0.065750 -0.073640
|
|
5.690301 2.845151 0.000000 -0.005376 0.022417 0.010972
|
|
0.000000 8.535452 0.000000 0.040099 0.065750 -0.010972
|
|
5.690301 8.535452 0.000000 -0.040099 -0.022417 0.073640
|
|
0.000000 2.845151 5.690301 -0.040099 -0.022417 0.073640
|
|
5.690301 2.845151 5.690301 0.040099 0.065750 -0.010972
|
|
0.000000 8.535452 5.690301 -0.005376 0.022417 0.010972
|
|
5.690301 8.535452 5.690301 0.005376 -0.065750 -0.073640
|
|
0.000000 0.000000 2.845151 -0.044502 -0.110569 0.000001
|
|
5.690301 0.000000 2.845151 0.044502 0.047900 -0.043333
|
|
0.000000 5.690301 2.845151 -0.008742 0.110569 0.043333
|
|
5.690301 5.690301 2.845151 0.008742 -0.047900 -0.000001
|
|
0.000000 0.000000 8.535452 0.008742 -0.047900 -0.000001
|
|
5.690301 0.000000 8.535452 -0.008742 0.110569 0.043333
|
|
0.000000 5.690301 8.535452 0.044502 0.047900 -0.043333
|
|
5.690301 5.690301 8.535452 -0.044502 -0.110569 0.000001
|
|
|
|
19 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.114670 -0.083760 -0.029752
|
|
5.690301 0.000000 0.000000 0.114670 -0.185509 -0.136133
|
|
0.000000 5.690301 0.000000 0.132373 0.083760 0.136133
|
|
5.690301 5.690301 0.000000 -0.132373 0.185509 0.029752
|
|
0.000000 0.000000 5.690301 -0.132373 0.185509 0.029752
|
|
5.690301 0.000000 5.690301 0.132373 0.083760 0.136133
|
|
0.000000 5.690301 5.690301 0.114670 -0.185509 -0.136133
|
|
5.690301 5.690301 5.690301 -0.114670 -0.083760 -0.029752
|
|
0.000000 2.845151 2.845151 -0.003986 0.111995 0.113628
|
|
5.690301 2.845151 2.845151 0.003986 0.053890 0.155641
|
|
0.000000 8.535452 2.845151 -0.008083 -0.111995 -0.155641
|
|
5.690301 8.535452 2.845151 0.008083 -0.053890 -0.113628
|
|
0.000000 2.845151 8.535452 0.008083 -0.053890 -0.113628
|
|
5.690301 2.845151 8.535452 -0.008083 -0.111995 -0.155641
|
|
0.000000 8.535452 8.535452 0.003986 0.053890 0.155641
|
|
5.690301 8.535452 8.535452 -0.003986 0.111995 0.113628
|
|
2.845151 0.000000 2.845151 -0.024138 -0.005434 0.007936
|
|
8.535452 0.000000 2.845151 0.024138 -0.009531 0.025638
|
|
2.845151 5.690301 2.845151 -0.082243 0.005434 -0.025638
|
|
8.535452 5.690301 2.845151 0.082243 0.009531 -0.007936
|
|
2.845151 0.000000 8.535452 0.082243 0.009531 -0.007936
|
|
8.535452 0.000000 8.535452 -0.082243 0.005434 -0.025638
|
|
2.845151 5.690301 8.535452 0.024138 -0.009531 0.025638
|
|
8.535452 5.690301 8.535452 -0.024138 -0.005434 0.007936
|
|
2.845151 2.845151 0.000000 -0.071881 0.140308 -0.013517
|
|
8.535452 2.845151 0.000000 0.071881 -0.106735 -0.001448
|
|
2.845151 8.535452 0.000000 0.029868 -0.140308 0.001448
|
|
8.535452 8.535452 0.000000 -0.029868 0.106735 0.013517
|
|
2.845151 2.845151 5.690301 -0.029868 0.106735 0.013517
|
|
8.535452 2.845151 5.690301 0.029868 -0.140308 0.001448
|
|
2.845151 8.535452 5.690301 0.071881 -0.106735 -0.001448
|
|
8.535452 8.535452 5.690301 -0.071881 0.140308 -0.013517
|
|
2.845151 2.845151 2.845151 0.058677 -0.116415 -0.070923
|
|
8.535452 2.845151 2.845151 -0.058677 0.022880 -0.080904
|
|
2.845151 8.535452 2.845151 0.001306 0.116415 0.080904
|
|
8.535452 8.535452 2.845151 -0.001306 -0.022880 0.070923
|
|
2.845151 2.845151 8.535452 -0.001306 -0.022880 0.070923
|
|
8.535452 2.845151 8.535452 0.001306 0.116415 0.080904
|
|
2.845151 8.535452 8.535452 -0.058677 0.022880 -0.080904
|
|
8.535452 8.535452 8.535452 0.058677 -0.116415 -0.070923
|
|
2.845151 0.000000 0.000000 -0.004537 0.074759 0.050170
|
|
8.535452 0.000000 0.000000 0.004537 0.077069 0.043364
|
|
2.845151 5.690301 0.000000 0.028226 -0.074759 -0.043364
|
|
8.535452 5.690301 0.000000 -0.028226 -0.077069 -0.050170
|
|
2.845151 0.000000 5.690301 -0.028226 -0.077069 -0.050170
|
|
8.535452 0.000000 5.690301 0.028226 -0.074759 -0.043364
|
|
2.845151 5.690301 5.690301 0.004537 0.077069 0.043364
|
|
8.535452 5.690301 5.690301 -0.004537 0.074759 0.050170
|
|
0.000000 2.845151 0.000000 -0.006146 -0.025847 -0.025772
|
|
5.690301 2.845151 0.000000 0.006146 0.006916 0.034210
|
|
0.000000 8.535452 0.000000 -0.003836 0.025847 -0.034210
|
|
5.690301 8.535452 0.000000 0.003836 -0.006916 0.025772
|
|
0.000000 2.845151 5.690301 0.003836 -0.006916 0.025772
|
|
5.690301 2.845151 5.690301 -0.003836 0.025847 -0.034210
|
|
0.000000 8.535452 5.690301 0.006146 0.006916 0.034210
|
|
5.690301 8.535452 5.690301 -0.006146 -0.025847 -0.025772
|
|
0.000000 0.000000 2.845151 0.073050 -0.024467 0.002379
|
|
5.690301 0.000000 2.845151 -0.073050 0.032905 -0.021310
|
|
0.000000 5.690301 2.845151 -0.066245 0.024467 0.021310
|
|
5.690301 5.690301 2.845151 0.066245 -0.032905 -0.002379
|
|
0.000000 0.000000 8.535452 0.066245 -0.032905 -0.002379
|
|
5.690301 0.000000 8.535452 -0.066245 0.024467 0.021310
|
|
0.000000 5.690301 8.535452 -0.073050 0.032905 -0.021310
|
|
5.690301 5.690301 8.535452 0.073050 -0.024467 0.002379
|
|
|
|
20 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.074844 0.017483 0.054064
|
|
5.690301 0.000000 0.000000 -0.074844 0.053532 -0.132328
|
|
0.000000 5.690301 0.000000 0.071871 -0.017483 0.132328
|
|
5.690301 5.690301 0.000000 -0.071871 -0.053532 -0.054064
|
|
0.000000 0.000000 5.690301 -0.071871 -0.053532 -0.054064
|
|
5.690301 0.000000 5.690301 0.071871 -0.017483 0.132328
|
|
0.000000 5.690301 5.690301 -0.074844 0.053532 -0.132328
|
|
5.690301 5.690301 5.690301 0.074844 0.017483 0.054064
|
|
0.000000 2.845151 2.845151 0.187947 0.023672 0.027949
|
|
5.690301 2.845151 2.845151 -0.187947 0.054592 -0.098964
|
|
0.000000 8.535452 2.845151 0.044274 -0.023672 0.098964
|
|
5.690301 8.535452 2.845151 -0.044274 -0.054592 -0.027949
|
|
0.000000 2.845151 8.535452 -0.044274 -0.054592 -0.027949
|
|
5.690301 2.845151 8.535452 0.044274 -0.023672 0.098964
|
|
0.000000 8.535452 8.535452 -0.187947 0.054592 -0.098964
|
|
5.690301 8.535452 8.535452 0.187947 0.023672 0.027949
|
|
2.845151 0.000000 2.845151 -0.108656 0.014369 -0.136814
|
|
8.535452 0.000000 2.845151 0.108656 -0.129303 0.009901
|
|
2.845151 5.690301 2.845151 -0.077736 -0.014369 -0.009901
|
|
8.535452 5.690301 2.845151 0.077736 0.129303 0.136814
|
|
2.845151 0.000000 8.535452 0.077736 0.129303 0.136814
|
|
8.535452 0.000000 8.535452 -0.077736 -0.014369 -0.009901
|
|
2.845151 5.690301 8.535452 0.108656 -0.129303 0.009901
|
|
8.535452 5.690301 8.535452 -0.108656 0.014369 -0.136814
|
|
2.845151 2.845151 0.000000 0.081481 -0.064943 0.058643
|
|
8.535452 2.845151 0.000000 -0.081481 -0.061970 -0.173577
|
|
2.845151 8.535452 0.000000 0.045432 0.064943 0.173577
|
|
8.535452 8.535452 0.000000 -0.045432 0.061970 -0.058643
|
|
2.845151 2.845151 5.690301 -0.045432 0.061970 -0.058643
|
|
8.535452 2.845151 5.690301 0.045432 0.064943 0.173577
|
|
2.845151 8.535452 5.690301 -0.081481 -0.061970 -0.173577
|
|
8.535452 8.535452 5.690301 0.081481 -0.064943 0.058643
|
|
2.845151 2.845151 2.845151 0.042385 -0.021226 0.061384
|
|
8.535452 2.845151 2.845151 -0.042385 -0.022903 -0.021341
|
|
2.845151 8.535452 2.845151 0.062711 0.021226 0.021341
|
|
8.535452 8.535452 2.845151 -0.062711 0.022903 -0.061384
|
|
2.845151 2.845151 8.535452 -0.062711 0.022903 -0.061384
|
|
8.535452 2.845151 8.535452 0.062711 0.021226 0.021341
|
|
2.845151 8.535452 8.535452 -0.042385 -0.022903 -0.021341
|
|
8.535452 8.535452 8.535452 0.042385 -0.021226 0.061384
|
|
2.845151 0.000000 0.000000 -0.027063 -0.060526 -0.043404
|
|
8.535452 0.000000 0.000000 0.027063 0.020484 0.087533
|
|
2.845151 5.690301 0.000000 -0.044497 0.060526 -0.087533
|
|
8.535452 5.690301 0.000000 0.044497 -0.020484 0.043404
|
|
2.845151 0.000000 5.690301 0.044497 -0.020484 0.043404
|
|
8.535452 0.000000 5.690301 -0.044497 0.060526 -0.087533
|
|
2.845151 5.690301 5.690301 0.027063 0.020484 0.087533
|
|
8.535452 5.690301 5.690301 -0.027063 -0.060526 -0.043404
|
|
0.000000 2.845151 0.000000 -0.081867 0.044497 -0.020146
|
|
5.690301 2.845151 0.000000 0.081867 0.027063 0.084951
|
|
0.000000 8.535452 0.000000 -0.000858 -0.044497 -0.084951
|
|
5.690301 8.535452 0.000000 0.000858 -0.027063 0.020146
|
|
0.000000 2.845151 5.690301 0.000858 -0.027063 0.020146
|
|
5.690301 2.845151 5.690301 -0.000858 -0.044497 -0.084951
|
|
0.000000 8.535452 5.690301 0.081867 0.027063 0.084951
|
|
5.690301 8.535452 5.690301 -0.081867 0.044497 -0.020146
|
|
0.000000 0.000000 2.845151 -0.066307 0.042566 0.000000
|
|
5.690301 0.000000 2.845151 0.066307 0.022240 0.071560
|
|
0.000000 5.690301 2.845151 -0.064630 -0.042566 -0.071560
|
|
5.690301 5.690301 2.845151 0.064630 -0.022240 0.000000
|
|
0.000000 0.000000 8.535452 0.064630 -0.022240 0.000000
|
|
5.690301 0.000000 8.535452 -0.064630 -0.042566 -0.071560
|
|
0.000000 5.690301 8.535452 0.066307 0.022240 0.071560
|
|
5.690301 5.690301 8.535452 -0.066307 0.042566 0.000000
|
|
|
|
21 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.093392 -0.094053 0.061883
|
|
5.690301 0.000000 0.000000 0.093392 0.015486 0.089289
|
|
0.000000 5.690301 0.000000 -0.039877 0.094053 -0.089289
|
|
5.690301 5.690301 0.000000 0.039877 -0.015486 -0.061883
|
|
0.000000 0.000000 5.690301 0.039877 -0.015486 -0.061883
|
|
5.690301 0.000000 5.690301 -0.039877 0.094053 -0.089289
|
|
0.000000 5.690301 5.690301 0.093392 0.015486 0.089289
|
|
5.690301 5.690301 5.690301 -0.093392 -0.094053 0.061883
|
|
0.000000 2.845151 2.845151 0.126242 -0.018456 0.054326
|
|
5.690301 2.845151 2.845151 -0.126242 -0.132716 0.024240
|
|
0.000000 8.535452 2.845151 -0.198916 0.018456 -0.024240
|
|
5.690301 8.535452 2.845151 0.198916 0.132716 -0.054326
|
|
0.000000 2.845151 8.535452 0.198916 0.132716 -0.054326
|
|
5.690301 2.845151 8.535452 -0.198916 0.018456 -0.024240
|
|
0.000000 8.535452 8.535452 -0.126242 -0.132716 0.024240
|
|
5.690301 8.535452 8.535452 0.126242 -0.018456 0.054326
|
|
2.845151 0.000000 2.845151 0.070833 0.143905 0.051413
|
|
8.535452 0.000000 2.845151 -0.070833 -0.181254 -0.081856
|
|
2.845151 5.690301 2.845151 -0.043427 -0.143905 0.081856
|
|
8.535452 5.690301 2.845151 0.043427 0.181254 -0.051413
|
|
2.845151 0.000000 8.535452 0.043427 0.181254 -0.051413
|
|
8.535452 0.000000 8.535452 -0.043427 -0.143905 0.081856
|
|
2.845151 5.690301 8.535452 -0.070833 -0.181254 -0.081856
|
|
8.535452 5.690301 8.535452 0.070833 0.143905 0.051413
|
|
2.845151 2.845151 0.000000 0.069812 0.011536 -0.055012
|
|
8.535452 2.845151 0.000000 -0.069812 -0.041980 0.017662
|
|
2.845151 8.535452 0.000000 -0.039727 -0.011536 -0.017662
|
|
8.535452 8.535452 0.000000 0.039727 0.041980 0.055012
|
|
2.845151 2.845151 5.690301 0.039727 0.041980 0.055012
|
|
8.535452 2.845151 5.690301 -0.039727 -0.011536 -0.017662
|
|
2.845151 8.535452 5.690301 -0.069812 -0.041980 0.017662
|
|
8.535452 8.535452 5.690301 0.069812 0.011536 -0.055012
|
|
2.845151 2.845151 2.845151 -0.038608 0.027532 -0.059722
|
|
8.535452 2.845151 2.845151 0.038608 0.057706 0.015422
|
|
2.845151 8.535452 2.845151 0.023155 -0.027532 -0.015422
|
|
8.535452 8.535452 2.845151 -0.023155 -0.057706 0.059722
|
|
2.845151 2.845151 8.535452 -0.023155 -0.057706 0.059722
|
|
8.535452 2.845151 8.535452 0.023155 -0.027532 -0.015422
|
|
2.845151 8.535452 8.535452 0.038608 0.057706 0.015422
|
|
8.535452 8.535452 8.535452 -0.038608 0.027532 -0.059722
|
|
2.845151 0.000000 0.000000 -0.040695 -0.069520 -0.022131
|
|
8.535452 0.000000 0.000000 0.040695 0.113820 -0.063108
|
|
2.845151 5.690301 0.000000 0.023731 0.069520 0.063108
|
|
8.535452 5.690301 0.000000 -0.023731 -0.113820 0.022131
|
|
2.845151 0.000000 5.690301 -0.023731 -0.113820 0.022131
|
|
8.535452 0.000000 5.690301 0.023731 0.069520 0.063108
|
|
2.845151 5.690301 5.690301 0.040695 0.113820 -0.063108
|
|
8.535452 5.690301 5.690301 -0.040695 -0.069520 -0.022131
|
|
0.000000 2.845151 0.000000 -0.054098 -0.023630 0.018256
|
|
5.690301 2.845151 0.000000 0.054098 0.040795 0.002803
|
|
0.000000 8.535452 0.000000 0.129242 0.023630 -0.002803
|
|
5.690301 8.535452 0.000000 -0.129242 -0.040795 -0.018256
|
|
0.000000 2.845151 5.690301 -0.129242 -0.040795 -0.018256
|
|
5.690301 2.845151 5.690301 0.129242 0.023630 -0.002803
|
|
0.000000 8.535452 5.690301 0.054098 0.040795 0.002803
|
|
5.690301 8.535452 5.690301 -0.054098 -0.023630 0.018256
|
|
0.000000 0.000000 2.845151 0.035576 0.041411 0.000101
|
|
5.690301 0.000000 2.845151 -0.035576 -0.020352 0.017065
|
|
0.000000 5.690301 2.845151 0.005401 -0.041411 -0.017065
|
|
5.690301 5.690301 2.845151 -0.005401 0.020352 -0.000101
|
|
0.000000 0.000000 8.535452 -0.005401 0.020352 -0.000101
|
|
5.690301 0.000000 8.535452 0.005401 -0.041411 -0.017065
|
|
0.000000 5.690301 8.535452 -0.035576 -0.020352 0.017065
|
|
5.690301 5.690301 8.535452 0.035576 0.041411 0.000101
|
|
|
|
22 f = 5.859924 THz 36.818987 2PiTHz 195.466010 cm-1 24.234705 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.025304 -0.033495 -0.098211
|
|
5.690301 0.000000 0.000000 -0.025304 -0.147934 0.035433
|
|
0.000000 5.690301 0.000000 -0.152188 0.033495 -0.035433
|
|
5.690301 5.690301 0.000000 0.152188 0.147934 0.098211
|
|
0.000000 0.000000 5.690301 0.152188 0.147934 0.098211
|
|
5.690301 0.000000 5.690301 -0.152188 0.033495 -0.035433
|
|
0.000000 5.690301 5.690301 -0.025304 -0.147934 0.035433
|
|
5.690301 5.690301 5.690301 0.025304 -0.033495 -0.098211
|
|
0.000000 2.845151 2.845151 0.019802 0.064169 0.177675
|
|
5.690301 2.845151 2.845151 -0.019802 -0.001391 0.003754
|
|
0.000000 8.535452 2.845151 0.065910 -0.064169 -0.003754
|
|
5.690301 8.535452 2.845151 -0.065910 0.001391 -0.177675
|
|
0.000000 2.845151 8.535452 -0.065910 0.001391 -0.177675
|
|
5.690301 2.845151 8.535452 0.065910 -0.064169 -0.003754
|
|
0.000000 8.535452 8.535452 -0.019802 -0.001391 0.003754
|
|
5.690301 8.535452 8.535452 0.019802 0.064169 0.177675
|
|
2.845151 0.000000 2.845151 0.099602 -0.021731 -0.023519
|
|
8.535452 0.000000 2.845151 -0.099602 0.024377 -0.150403
|
|
2.845151 5.690301 2.845151 0.034042 0.021731 0.150403
|
|
8.535452 5.690301 2.845151 -0.034042 -0.024377 0.023519
|
|
2.845151 0.000000 8.535452 -0.034042 -0.024377 0.023519
|
|
8.535452 0.000000 8.535452 0.034042 0.021731 0.150403
|
|
2.845151 5.690301 8.535452 -0.099602 0.024377 -0.150403
|
|
8.535452 5.690301 8.535452 0.099602 -0.021731 -0.023519
|
|
2.845151 2.845151 0.000000 0.029741 -0.175706 0.044179
|
|
8.535452 2.845151 0.000000 -0.029741 0.001785 -0.041534
|
|
2.845151 8.535452 0.000000 0.144180 0.175706 0.041534
|
|
8.535452 8.535452 0.000000 -0.144180 -0.001785 -0.044179
|
|
2.845151 2.845151 5.690301 -0.144180 -0.001785 -0.044179
|
|
8.535452 2.845151 5.690301 0.144180 0.175706 0.041534
|
|
2.845151 8.535452 5.690301 -0.029741 0.001785 -0.041534
|
|
8.535452 8.535452 5.690301 0.029741 -0.175706 0.044179
|
|
2.845151 2.845151 2.845151 -0.005414 0.032341 -0.086921
|
|
8.535452 2.845151 2.845151 0.005414 -0.067738 -0.015378
|
|
2.845151 8.535452 2.845151 -0.069940 -0.032341 0.015378
|
|
8.535452 8.535452 2.845151 0.069940 0.067738 0.086921
|
|
2.845151 2.845151 8.535452 0.069940 0.067738 0.086921
|
|
8.535452 2.845151 8.535452 -0.069940 -0.032341 0.015378
|
|
2.845151 8.535452 8.535452 0.005414 -0.067738 -0.015378
|
|
8.535452 8.535452 8.535452 -0.005414 0.032341 -0.086921
|
|
2.845151 0.000000 0.000000 -0.067516 0.064148 -0.006466
|
|
8.535452 0.000000 0.000000 0.067516 0.038150 0.041863
|
|
2.845151 5.690301 0.000000 -0.030550 -0.064148 -0.041863
|
|
8.535452 5.690301 0.000000 0.030550 -0.038150 0.006466
|
|
2.845151 0.000000 5.690301 0.030550 -0.038150 0.006466
|
|
8.535452 0.000000 5.690301 -0.030550 -0.064148 -0.041863
|
|
2.845151 5.690301 5.690301 0.067516 0.038150 0.041863
|
|
8.535452 5.690301 5.690301 -0.067516 0.064148 -0.006466
|
|
0.000000 2.845151 0.000000 0.048771 0.030550 0.036932
|
|
5.690301 2.845151 0.000000 -0.048771 0.067516 -0.038423
|
|
0.000000 8.535452 0.000000 0.022773 -0.030550 0.038423
|
|
5.690301 8.535452 0.000000 -0.022773 -0.067516 -0.036932
|
|
0.000000 2.845151 5.690301 -0.022773 -0.067516 -0.036932
|
|
5.690301 2.845151 5.690301 0.022773 -0.030550 0.038423
|
|
0.000000 8.535452 5.690301 -0.048771 0.067516 -0.038423
|
|
5.690301 8.535452 5.690301 0.048771 0.030550 0.036932
|
|
0.000000 0.000000 2.845151 -0.074204 -0.033009 0.000000
|
|
5.690301 0.000000 2.845151 0.074204 0.031517 0.098065
|
|
0.000000 5.690301 2.845151 0.025875 0.033009 -0.098065
|
|
5.690301 5.690301 2.845151 -0.025875 -0.031517 0.000000
|
|
0.000000 0.000000 8.535452 -0.025875 -0.031517 0.000000
|
|
5.690301 0.000000 8.535452 0.025875 0.033009 -0.098065
|
|
0.000000 5.690301 8.535452 0.074204 0.031517 0.098065
|
|
5.690301 5.690301 8.535452 -0.074204 -0.033009 0.000000
|
|
|
|
23 f = 5.185234 THz 32.579786 2PiTHz 172.960785 cm-1 21.444412 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.080361 -0.078839 0.000000
|
|
5.690301 0.000000 0.000000 -0.080361 -0.078839 0.000000
|
|
0.000000 5.690301 0.000000 -0.080361 -0.078839 0.000000
|
|
5.690301 5.690301 0.000000 -0.080361 -0.078839 0.000000
|
|
0.000000 0.000000 5.690301 -0.080361 -0.078839 0.000000
|
|
5.690301 0.000000 5.690301 -0.080361 -0.078839 0.000000
|
|
0.000000 5.690301 5.690301 -0.080361 -0.078839 0.000000
|
|
5.690301 5.690301 5.690301 -0.080361 -0.078839 0.000000
|
|
0.000000 2.845151 2.845151 -0.080361 0.078839 0.000000
|
|
5.690301 2.845151 2.845151 -0.080361 0.078839 0.000000
|
|
0.000000 8.535452 2.845151 -0.080361 0.078839 0.000000
|
|
5.690301 8.535452 2.845151 -0.080361 0.078839 0.000000
|
|
0.000000 2.845151 8.535452 -0.080361 0.078839 0.000000
|
|
5.690301 2.845151 8.535452 -0.080361 0.078839 0.000000
|
|
0.000000 8.535452 8.535452 -0.080361 0.078839 0.000000
|
|
5.690301 8.535452 8.535452 -0.080361 0.078839 0.000000
|
|
2.845151 0.000000 2.845151 0.080361 -0.078839 0.000000
|
|
8.535452 0.000000 2.845151 0.080361 -0.078839 0.000000
|
|
2.845151 5.690301 2.845151 0.080361 -0.078839 0.000000
|
|
8.535452 5.690301 2.845151 0.080361 -0.078839 0.000000
|
|
2.845151 0.000000 8.535452 0.080361 -0.078839 0.000000
|
|
8.535452 0.000000 8.535452 0.080361 -0.078839 0.000000
|
|
2.845151 5.690301 8.535452 0.080361 -0.078839 0.000000
|
|
8.535452 5.690301 8.535452 0.080361 -0.078839 0.000000
|
|
2.845151 2.845151 0.000000 0.080361 0.078839 0.000000
|
|
8.535452 2.845151 0.000000 0.080361 0.078839 0.000000
|
|
2.845151 8.535452 0.000000 0.080361 0.078839 0.000000
|
|
8.535452 8.535452 0.000000 0.080361 0.078839 0.000000
|
|
2.845151 2.845151 5.690301 0.080361 0.078839 0.000000
|
|
8.535452 2.845151 5.690301 0.080361 0.078839 0.000000
|
|
2.845151 8.535452 5.690301 0.080361 0.078839 0.000000
|
|
8.535452 8.535452 5.690301 0.080361 0.078839 0.000000
|
|
2.845151 2.845151 2.845151 0.097292 0.095450 0.000000
|
|
8.535452 2.845151 2.845151 0.097292 0.095450 0.000000
|
|
2.845151 8.535452 2.845151 0.097292 0.095450 0.000000
|
|
8.535452 8.535452 2.845151 0.097292 0.095450 0.000000
|
|
2.845151 2.845151 8.535452 0.097292 0.095450 0.000000
|
|
8.535452 2.845151 8.535452 0.097292 0.095450 0.000000
|
|
2.845151 8.535452 8.535452 0.097292 0.095450 0.000000
|
|
8.535452 8.535452 8.535452 0.097292 0.095450 0.000000
|
|
2.845151 0.000000 0.000000 0.097292 -0.095450 0.000000
|
|
8.535452 0.000000 0.000000 0.097292 -0.095450 0.000000
|
|
2.845151 5.690301 0.000000 0.097292 -0.095450 0.000000
|
|
8.535452 5.690301 0.000000 0.097292 -0.095450 0.000000
|
|
2.845151 0.000000 5.690301 0.097292 -0.095450 0.000000
|
|
8.535452 0.000000 5.690301 0.097292 -0.095450 0.000000
|
|
2.845151 5.690301 5.690301 0.097292 -0.095450 0.000000
|
|
8.535452 5.690301 5.690301 0.097292 -0.095450 0.000000
|
|
0.000000 2.845151 0.000000 -0.097292 0.095450 0.000000
|
|
5.690301 2.845151 0.000000 -0.097292 0.095450 0.000000
|
|
0.000000 8.535452 0.000000 -0.097292 0.095450 0.000000
|
|
5.690301 8.535452 0.000000 -0.097292 0.095450 0.000000
|
|
0.000000 2.845151 5.690301 -0.097292 0.095450 0.000000
|
|
5.690301 2.845151 5.690301 -0.097292 0.095450 0.000000
|
|
0.000000 8.535452 5.690301 -0.097292 0.095450 0.000000
|
|
5.690301 8.535452 5.690301 -0.097292 0.095450 0.000000
|
|
0.000000 0.000000 2.845151 -0.097292 -0.095450 0.000000
|
|
5.690301 0.000000 2.845151 -0.097292 -0.095450 0.000000
|
|
0.000000 5.690301 2.845151 -0.097292 -0.095450 0.000000
|
|
5.690301 5.690301 2.845151 -0.097292 -0.095450 0.000000
|
|
0.000000 0.000000 8.535452 -0.097292 -0.095450 0.000000
|
|
5.690301 0.000000 8.535452 -0.097292 -0.095450 0.000000
|
|
0.000000 5.690301 8.535452 -0.097292 -0.095450 0.000000
|
|
5.690301 5.690301 8.535452 -0.097292 -0.095450 0.000000
|
|
|
|
24 f = 5.185234 THz 32.579786 2PiTHz 172.960785 cm-1 21.444412 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.112577
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.112577
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.112577
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.112577
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.112577
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.112577
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.112577
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.112577
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 -0.112577
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 -0.112577
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 -0.112577
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 -0.112577
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 -0.112577
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 -0.112577
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 -0.112577
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 -0.112577
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 -0.112577
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 -0.112577
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 -0.112577
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 -0.112577
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 -0.112577
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 -0.112577
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 -0.112577
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 -0.112577
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.112577
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.112577
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.112577
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.112577
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.112577
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.112577
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.112577
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.112577
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 -0.136296
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 -0.136296
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 -0.136296
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 -0.136296
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 -0.136296
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 -0.136296
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 -0.136296
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 -0.136296
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.136296
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.136296
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.136296
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.136296
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.136296
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.136296
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.136296
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.136296
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.136296
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.136296
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.136296
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.136296
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.136296
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.136296
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.136296
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.136296
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 -0.136296
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 -0.136296
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 -0.136296
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 -0.136296
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 -0.136296
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 -0.136296
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 -0.136296
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 -0.136296
|
|
|
|
25 f = 5.185234 THz 32.579786 2PiTHz 172.960785 cm-1 21.444412 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.078839 -0.080361 0.000000
|
|
5.690301 0.000000 0.000000 0.078839 -0.080361 0.000000
|
|
0.000000 5.690301 0.000000 0.078839 -0.080361 0.000000
|
|
5.690301 5.690301 0.000000 0.078839 -0.080361 0.000000
|
|
0.000000 0.000000 5.690301 0.078839 -0.080361 0.000000
|
|
5.690301 0.000000 5.690301 0.078839 -0.080361 0.000000
|
|
0.000000 5.690301 5.690301 0.078839 -0.080361 0.000000
|
|
5.690301 5.690301 5.690301 0.078839 -0.080361 0.000000
|
|
0.000000 2.845151 2.845151 0.078839 0.080361 0.000000
|
|
5.690301 2.845151 2.845151 0.078839 0.080361 0.000000
|
|
0.000000 8.535452 2.845151 0.078839 0.080361 0.000000
|
|
5.690301 8.535452 2.845151 0.078839 0.080361 0.000000
|
|
0.000000 2.845151 8.535452 0.078839 0.080361 0.000000
|
|
5.690301 2.845151 8.535452 0.078839 0.080361 0.000000
|
|
0.000000 8.535452 8.535452 0.078839 0.080361 0.000000
|
|
5.690301 8.535452 8.535452 0.078839 0.080361 0.000000
|
|
2.845151 0.000000 2.845151 -0.078839 -0.080361 0.000000
|
|
8.535452 0.000000 2.845151 -0.078839 -0.080361 0.000000
|
|
2.845151 5.690301 2.845151 -0.078839 -0.080361 0.000000
|
|
8.535452 5.690301 2.845151 -0.078839 -0.080361 0.000000
|
|
2.845151 0.000000 8.535452 -0.078839 -0.080361 0.000000
|
|
8.535452 0.000000 8.535452 -0.078839 -0.080361 0.000000
|
|
2.845151 5.690301 8.535452 -0.078839 -0.080361 0.000000
|
|
8.535452 5.690301 8.535452 -0.078839 -0.080361 0.000000
|
|
2.845151 2.845151 0.000000 -0.078839 0.080361 0.000000
|
|
8.535452 2.845151 0.000000 -0.078839 0.080361 0.000000
|
|
2.845151 8.535452 0.000000 -0.078839 0.080361 0.000000
|
|
8.535452 8.535452 0.000000 -0.078839 0.080361 0.000000
|
|
2.845151 2.845151 5.690301 -0.078839 0.080361 0.000000
|
|
8.535452 2.845151 5.690301 -0.078839 0.080361 0.000000
|
|
2.845151 8.535452 5.690301 -0.078839 0.080361 0.000000
|
|
8.535452 8.535452 5.690301 -0.078839 0.080361 0.000000
|
|
2.845151 2.845151 2.845151 -0.095450 0.097292 0.000000
|
|
8.535452 2.845151 2.845151 -0.095450 0.097292 0.000000
|
|
2.845151 8.535452 2.845151 -0.095450 0.097292 0.000000
|
|
8.535452 8.535452 2.845151 -0.095450 0.097292 0.000000
|
|
2.845151 2.845151 8.535452 -0.095450 0.097292 0.000000
|
|
8.535452 2.845151 8.535452 -0.095450 0.097292 0.000000
|
|
2.845151 8.535452 8.535452 -0.095450 0.097292 0.000000
|
|
8.535452 8.535452 8.535452 -0.095450 0.097292 0.000000
|
|
2.845151 0.000000 0.000000 -0.095450 -0.097292 0.000000
|
|
8.535452 0.000000 0.000000 -0.095450 -0.097292 0.000000
|
|
2.845151 5.690301 0.000000 -0.095450 -0.097292 0.000000
|
|
8.535452 5.690301 0.000000 -0.095450 -0.097292 0.000000
|
|
2.845151 0.000000 5.690301 -0.095450 -0.097292 0.000000
|
|
8.535452 0.000000 5.690301 -0.095450 -0.097292 0.000000
|
|
2.845151 5.690301 5.690301 -0.095450 -0.097292 0.000000
|
|
8.535452 5.690301 5.690301 -0.095450 -0.097292 0.000000
|
|
0.000000 2.845151 0.000000 0.095450 0.097292 0.000000
|
|
5.690301 2.845151 0.000000 0.095450 0.097292 0.000000
|
|
0.000000 8.535452 0.000000 0.095450 0.097292 0.000000
|
|
5.690301 8.535452 0.000000 0.095450 0.097292 0.000000
|
|
0.000000 2.845151 5.690301 0.095450 0.097292 0.000000
|
|
5.690301 2.845151 5.690301 0.095450 0.097292 0.000000
|
|
0.000000 8.535452 5.690301 0.095450 0.097292 0.000000
|
|
5.690301 8.535452 5.690301 0.095450 0.097292 0.000000
|
|
0.000000 0.000000 2.845151 0.095450 -0.097292 0.000000
|
|
5.690301 0.000000 2.845151 0.095450 -0.097292 0.000000
|
|
0.000000 5.690301 2.845151 0.095450 -0.097292 0.000000
|
|
5.690301 5.690301 2.845151 0.095450 -0.097292 0.000000
|
|
0.000000 0.000000 8.535452 0.095450 -0.097292 0.000000
|
|
5.690301 0.000000 8.535452 0.095450 -0.097292 0.000000
|
|
0.000000 5.690301 8.535452 0.095450 -0.097292 0.000000
|
|
5.690301 5.690301 8.535452 0.095450 -0.097292 0.000000
|
|
|
|
26 f = 5.023350 THz 31.562638 2PiTHz 167.560908 cm-1 20.774912 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 0.005453 -0.108262 0.155175
|
|
8.535452 2.845151 2.845151 -0.005453 0.108262 -0.155175
|
|
2.845151 8.535452 2.845151 -0.005453 0.108262 -0.155175
|
|
8.535452 8.535452 2.845151 0.005453 -0.108262 0.155175
|
|
2.845151 2.845151 8.535452 -0.005453 0.108262 -0.155175
|
|
8.535452 2.845151 8.535452 0.005453 -0.108262 0.155175
|
|
2.845151 8.535452 8.535452 0.005453 -0.108262 0.155175
|
|
8.535452 8.535452 8.535452 -0.005453 0.108262 -0.155175
|
|
2.845151 0.000000 0.000000 0.076400 -0.155175 0.108262
|
|
8.535452 0.000000 0.000000 -0.076400 0.155175 -0.108262
|
|
2.845151 5.690301 0.000000 -0.076400 0.155175 -0.108262
|
|
8.535452 5.690301 0.000000 0.076400 -0.155175 0.108262
|
|
2.845151 0.000000 5.690301 -0.076400 0.155175 -0.108262
|
|
8.535452 0.000000 5.690301 0.076400 -0.155175 0.108262
|
|
2.845151 5.690301 5.690301 0.076400 -0.155175 0.108262
|
|
8.535452 5.690301 5.690301 -0.076400 0.155175 -0.108262
|
|
0.000000 2.845151 0.000000 -0.155175 0.076400 -0.005453
|
|
5.690301 2.845151 0.000000 0.155175 -0.076400 0.005453
|
|
0.000000 8.535452 0.000000 0.155175 -0.076400 0.005453
|
|
5.690301 8.535452 0.000000 -0.155175 0.076400 -0.005453
|
|
0.000000 2.845151 5.690301 0.155175 -0.076400 0.005453
|
|
5.690301 2.845151 5.690301 -0.155175 0.076400 -0.005453
|
|
0.000000 8.535452 5.690301 -0.155175 0.076400 -0.005453
|
|
5.690301 8.535452 5.690301 0.155175 -0.076400 0.005453
|
|
0.000000 0.000000 2.845151 0.108262 -0.005453 0.076400
|
|
5.690301 0.000000 2.845151 -0.108262 0.005453 -0.076400
|
|
0.000000 5.690301 2.845151 -0.108262 0.005453 -0.076400
|
|
5.690301 5.690301 2.845151 0.108262 -0.005453 0.076400
|
|
0.000000 0.000000 8.535452 -0.108262 0.005453 -0.076400
|
|
5.690301 0.000000 8.535452 0.108262 -0.005453 0.076400
|
|
0.000000 5.690301 8.535452 0.108262 -0.005453 0.076400
|
|
5.690301 5.690301 8.535452 -0.108262 0.005453 -0.076400
|
|
|
|
27 f = 5.023350 THz 31.562638 2PiTHz 167.560908 cm-1 20.774912 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.079260 -0.046311 0.055914
|
|
8.535452 2.845151 2.845151 0.079260 0.046311 -0.055914
|
|
2.845151 8.535452 2.845151 0.079260 0.046311 -0.055914
|
|
8.535452 8.535452 2.845151 -0.079260 -0.046311 0.055914
|
|
2.845151 2.845151 8.535452 0.079260 0.046311 -0.055914
|
|
8.535452 2.845151 8.535452 -0.079260 -0.046311 0.055914
|
|
2.845151 8.535452 8.535452 -0.079260 -0.046311 0.055914
|
|
8.535452 8.535452 8.535452 0.079260 0.046311 -0.055914
|
|
2.845151 0.000000 0.000000 -0.173533 -0.055914 0.046311
|
|
8.535452 0.000000 0.000000 0.173533 0.055914 -0.046311
|
|
2.845151 5.690301 0.000000 0.173533 0.055914 -0.046311
|
|
8.535452 5.690301 0.000000 -0.173533 -0.055914 0.046311
|
|
2.845151 0.000000 5.690301 0.173533 0.055914 -0.046311
|
|
8.535452 0.000000 5.690301 -0.173533 -0.055914 0.046311
|
|
2.845151 5.690301 5.690301 -0.173533 -0.055914 0.046311
|
|
8.535452 5.690301 5.690301 0.173533 0.055914 -0.046311
|
|
0.000000 2.845151 0.000000 -0.055914 -0.173533 0.079260
|
|
5.690301 2.845151 0.000000 0.055914 0.173533 -0.079260
|
|
0.000000 8.535452 0.000000 0.055914 0.173533 -0.079260
|
|
5.690301 8.535452 0.000000 -0.055914 -0.173533 0.079260
|
|
0.000000 2.845151 5.690301 0.055914 0.173533 -0.079260
|
|
5.690301 2.845151 5.690301 -0.055914 -0.173533 0.079260
|
|
0.000000 8.535452 5.690301 -0.055914 -0.173533 0.079260
|
|
5.690301 8.535452 5.690301 0.055914 0.173533 -0.079260
|
|
0.000000 0.000000 2.845151 0.046311 0.079260 -0.173533
|
|
5.690301 0.000000 2.845151 -0.046311 -0.079260 0.173533
|
|
0.000000 5.690301 2.845151 -0.046311 -0.079260 0.173533
|
|
5.690301 5.690301 2.845151 0.046311 0.079260 -0.173533
|
|
0.000000 0.000000 8.535452 -0.046311 -0.079260 0.173533
|
|
5.690301 0.000000 8.535452 0.046311 0.079260 -0.173533
|
|
0.000000 5.690301 8.535452 0.046311 0.079260 -0.173533
|
|
5.690301 5.690301 8.535452 -0.046311 -0.079260 0.173533
|
|
|
|
28 f = 5.023350 THz 31.562638 2PiTHz 167.560908 cm-1 20.774912 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 0.152209 -0.110683 -0.054274
|
|
8.535452 2.845151 2.845151 -0.152209 0.110683 0.054274
|
|
2.845151 8.535452 2.845151 -0.152209 0.110683 0.054274
|
|
8.535452 8.535452 2.845151 0.152209 -0.110683 -0.054274
|
|
2.845151 2.845151 8.535452 -0.152209 0.110683 0.054274
|
|
8.535452 2.845151 8.535452 0.152209 -0.110683 -0.054274
|
|
2.845151 8.535452 8.535452 0.152209 -0.110683 -0.054274
|
|
8.535452 8.535452 8.535452 -0.152209 0.110683 0.054274
|
|
2.845151 0.000000 0.000000 -0.057470 0.054274 0.110683
|
|
8.535452 0.000000 0.000000 0.057470 -0.054274 -0.110683
|
|
2.845151 5.690301 0.000000 0.057470 -0.054274 -0.110683
|
|
8.535452 5.690301 0.000000 -0.057470 0.054274 0.110683
|
|
2.845151 0.000000 5.690301 0.057470 -0.054274 -0.110683
|
|
8.535452 0.000000 5.690301 -0.057470 0.054274 0.110683
|
|
2.845151 5.690301 5.690301 -0.057470 0.054274 0.110683
|
|
8.535452 5.690301 5.690301 0.057470 -0.054274 -0.110683
|
|
0.000000 2.845151 0.000000 0.054274 -0.057470 -0.152209
|
|
5.690301 2.845151 0.000000 -0.054274 0.057470 0.152209
|
|
0.000000 8.535452 0.000000 -0.054274 0.057470 0.152209
|
|
5.690301 8.535452 0.000000 0.054274 -0.057470 -0.152209
|
|
0.000000 2.845151 5.690301 -0.054274 0.057470 0.152209
|
|
5.690301 2.845151 5.690301 0.054274 -0.057470 -0.152209
|
|
0.000000 8.535452 5.690301 0.054274 -0.057470 -0.152209
|
|
5.690301 8.535452 5.690301 -0.054274 0.057470 0.152209
|
|
0.000000 0.000000 2.845151 0.110683 -0.152209 -0.057470
|
|
5.690301 0.000000 2.845151 -0.110683 0.152209 0.057470
|
|
0.000000 5.690301 2.845151 -0.110683 0.152209 0.057470
|
|
5.690301 5.690301 2.845151 0.110683 -0.152209 -0.057470
|
|
0.000000 0.000000 8.535452 -0.110683 0.152209 0.057470
|
|
5.690301 0.000000 8.535452 0.110683 -0.152209 -0.057470
|
|
0.000000 5.690301 8.535452 0.110683 -0.152209 -0.057470
|
|
5.690301 5.690301 8.535452 -0.110683 0.152209 0.057470
|
|
|
|
29 f = 5.023350 THz 31.562638 2PiTHz 167.560908 cm-1 20.774912 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.110396 -0.124703 -0.107309
|
|
8.535452 2.845151 2.845151 0.110396 0.124703 0.107309
|
|
2.845151 8.535452 2.845151 0.110396 0.124703 0.107309
|
|
8.535452 8.535452 2.845151 -0.110396 -0.124703 -0.107309
|
|
2.845151 2.845151 8.535452 0.110396 0.124703 0.107309
|
|
8.535452 2.845151 8.535452 -0.110396 -0.124703 -0.107309
|
|
2.845151 8.535452 8.535452 -0.110396 -0.124703 -0.107309
|
|
8.535452 8.535452 8.535452 0.110396 0.124703 0.107309
|
|
2.845151 0.000000 0.000000 0.049126 0.107309 0.124703
|
|
8.535452 0.000000 0.000000 -0.049126 -0.107309 -0.124703
|
|
2.845151 5.690301 0.000000 -0.049126 -0.107309 -0.124703
|
|
8.535452 5.690301 0.000000 0.049126 0.107309 0.124703
|
|
2.845151 0.000000 5.690301 -0.049126 -0.107309 -0.124703
|
|
8.535452 0.000000 5.690301 0.049126 0.107309 0.124703
|
|
2.845151 5.690301 5.690301 0.049126 0.107309 0.124703
|
|
8.535452 5.690301 5.690301 -0.049126 -0.107309 -0.124703
|
|
0.000000 2.845151 0.000000 0.107309 0.049126 0.110396
|
|
5.690301 2.845151 0.000000 -0.107309 -0.049126 -0.110396
|
|
0.000000 8.535452 0.000000 -0.107309 -0.049126 -0.110396
|
|
5.690301 8.535452 0.000000 0.107309 0.049126 0.110396
|
|
0.000000 2.845151 5.690301 -0.107309 -0.049126 -0.110396
|
|
5.690301 2.845151 5.690301 0.107309 0.049126 0.110396
|
|
0.000000 8.535452 5.690301 0.107309 0.049126 0.110396
|
|
5.690301 8.535452 5.690301 -0.107309 -0.049126 -0.110396
|
|
0.000000 0.000000 2.845151 0.124703 0.110396 0.049126
|
|
5.690301 0.000000 2.845151 -0.124703 -0.110396 -0.049126
|
|
0.000000 5.690301 2.845151 -0.124703 -0.110396 -0.049126
|
|
5.690301 5.690301 2.845151 0.124703 0.110396 0.049126
|
|
0.000000 0.000000 8.535452 -0.124703 -0.110396 -0.049126
|
|
5.690301 0.000000 8.535452 0.124703 0.110396 0.049126
|
|
0.000000 5.690301 8.535452 0.124703 0.110396 0.049126
|
|
5.690301 5.690301 8.535452 -0.124703 -0.110396 -0.049126
|
|
|
|
30 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.006599 0.000561 -0.246665
|
|
5.690301 0.000000 0.000000 0.006599 0.000390 0.002825
|
|
0.000000 5.690301 0.000000 -0.001261 0.000561 -0.002825
|
|
5.690301 5.690301 0.000000 -0.001261 0.000390 0.246665
|
|
0.000000 0.000000 5.690301 0.001261 -0.000390 -0.246665
|
|
5.690301 0.000000 5.690301 0.001261 -0.000561 0.002825
|
|
0.000000 5.690301 5.690301 -0.006599 -0.000390 -0.002825
|
|
5.690301 5.690301 5.690301 -0.006599 -0.000561 0.246665
|
|
0.000000 2.845151 2.845151 0.005353 -0.002804 0.124350
|
|
5.690301 2.845151 2.845151 0.005353 -0.002632 -0.125140
|
|
0.000000 8.535452 2.845151 0.003435 -0.002804 0.125140
|
|
5.690301 8.535452 2.845151 0.003435 -0.002632 -0.124350
|
|
0.000000 2.845151 8.535452 -0.003435 0.002632 0.124350
|
|
5.690301 2.845151 8.535452 -0.003435 0.002804 -0.125140
|
|
0.000000 8.535452 8.535452 -0.005353 0.002632 0.125140
|
|
5.690301 8.535452 8.535452 -0.005353 0.002804 -0.124350
|
|
2.845151 0.000000 2.845151 -0.008324 0.003909 0.121249
|
|
8.535452 0.000000 2.845151 -0.008324 0.001527 0.122591
|
|
2.845151 5.690301 2.845151 -0.000464 0.003909 -0.122591
|
|
8.535452 5.690301 2.845151 -0.000464 0.001527 -0.121249
|
|
2.845151 0.000000 8.535452 0.000464 -0.001527 0.121249
|
|
8.535452 0.000000 8.535452 0.000464 -0.003909 0.122591
|
|
2.845151 5.690301 8.535452 0.008324 -0.001527 -0.122591
|
|
8.535452 5.690301 8.535452 0.008324 -0.003909 -0.121249
|
|
2.845151 2.845151 0.000000 -0.003628 -0.001667 0.001066
|
|
8.535452 2.845151 0.000000 -0.003628 0.000716 -0.000276
|
|
2.845151 8.535452 0.000000 -0.001710 -0.001667 0.000276
|
|
8.535452 8.535452 0.000000 -0.001710 0.000716 -0.001066
|
|
2.845151 2.845151 5.690301 0.001710 -0.000716 0.001066
|
|
8.535452 2.845151 5.690301 0.001710 0.001667 -0.000276
|
|
2.845151 8.535452 5.690301 0.003628 -0.000716 0.000276
|
|
8.535452 8.535452 5.690301 0.003628 0.001667 -0.001066
|
|
2.845151 2.845151 2.845151 -0.005487 -0.004007 -0.001093
|
|
8.535452 2.845151 2.845151 -0.005487 -0.001565 0.000283
|
|
2.845151 8.535452 2.845151 -0.003521 -0.004007 -0.000283
|
|
8.535452 8.535452 2.845151 -0.003521 -0.001565 0.001093
|
|
2.845151 2.845151 8.535452 0.003521 0.001565 -0.001093
|
|
8.535452 2.845151 8.535452 0.003521 0.004007 0.000283
|
|
2.845151 8.535452 8.535452 0.005487 0.001565 -0.000283
|
|
8.535452 8.535452 8.535452 0.005487 0.004007 0.001093
|
|
2.845151 0.000000 0.000000 -0.006764 0.001708 -0.124280
|
|
8.535452 0.000000 0.000000 -0.006764 -0.000733 -0.125657
|
|
2.845151 5.690301 0.000000 0.001292 0.001708 0.125657
|
|
8.535452 5.690301 0.000000 0.001292 -0.000733 0.124280
|
|
2.845151 0.000000 5.690301 -0.001292 0.000733 -0.124280
|
|
8.535452 0.000000 5.690301 -0.001292 -0.001708 -0.125657
|
|
2.845151 5.690301 5.690301 0.006764 0.000733 0.125657
|
|
8.535452 5.690301 5.690301 0.006764 -0.001708 0.124280
|
|
0.000000 2.845151 0.000000 0.003719 -0.000575 -0.127460
|
|
5.690301 2.845151 0.000000 0.003719 -0.000400 0.128270
|
|
0.000000 8.535452 0.000000 0.001753 -0.000575 -0.128270
|
|
5.690301 8.535452 0.000000 0.001753 -0.000400 0.127460
|
|
0.000000 2.845151 5.690301 -0.001753 0.000400 -0.127460
|
|
5.690301 2.845151 5.690301 -0.001753 0.000575 0.128270
|
|
0.000000 8.535452 5.690301 -0.003719 0.000400 -0.128270
|
|
5.690301 8.535452 5.690301 -0.003719 0.000575 0.127460
|
|
0.000000 0.000000 2.845151 0.008532 0.002874 0.252833
|
|
5.690301 0.000000 2.845151 0.008532 0.002698 -0.002896
|
|
0.000000 5.690301 2.845151 0.000476 0.002874 0.002896
|
|
5.690301 5.690301 2.845151 0.000476 0.002698 -0.252833
|
|
0.000000 0.000000 8.535452 -0.000476 -0.002698 0.252833
|
|
5.690301 0.000000 8.535452 -0.000476 -0.002874 -0.002896
|
|
0.000000 5.690301 8.535452 -0.008532 -0.002698 0.002896
|
|
5.690301 5.690301 8.535452 -0.008532 -0.002874 -0.252833
|
|
|
|
31 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.152344 0.004730 -0.008380
|
|
5.690301 0.000000 0.000000 -0.152344 0.036597 -0.104574
|
|
0.000000 5.690301 0.000000 0.113859 0.004730 0.104574
|
|
5.690301 5.690301 0.000000 0.113859 0.036597 0.008380
|
|
0.000000 0.000000 5.690301 -0.113859 -0.036597 -0.008380
|
|
5.690301 0.000000 5.690301 -0.113859 -0.004730 -0.104574
|
|
0.000000 5.690301 5.690301 0.152344 -0.036597 0.104574
|
|
5.690301 5.690301 5.690301 0.152344 -0.004730 0.008380
|
|
0.000000 2.845151 2.845151 -0.027741 0.085792 -0.045604
|
|
5.690301 2.845151 2.845151 -0.027741 0.053926 0.050591
|
|
0.000000 8.535452 2.845151 -0.008624 0.085792 -0.050591
|
|
5.690301 8.535452 2.845151 -0.008624 0.053926 0.045604
|
|
0.000000 2.845151 8.535452 0.008624 -0.053926 -0.045604
|
|
5.690301 2.845151 8.535452 0.008624 -0.085792 0.050591
|
|
0.000000 8.535452 8.535452 0.027741 -0.053926 -0.050591
|
|
5.690301 8.535452 8.535452 0.027741 -0.085792 0.045604
|
|
2.845151 0.000000 2.845151 0.151284 -0.091759 0.076972
|
|
8.535452 0.000000 2.845151 0.151284 -0.047959 0.035982
|
|
2.845151 5.690301 2.845151 -0.114919 -0.091759 -0.035982
|
|
8.535452 5.690301 2.845151 -0.114919 -0.047959 -0.076972
|
|
2.845151 0.000000 8.535452 0.114919 0.047959 0.076972
|
|
8.535452 0.000000 8.535452 0.114919 0.091759 0.035982
|
|
2.845151 5.690301 8.535452 -0.151284 0.047959 -0.035982
|
|
8.535452 5.690301 8.535452 -0.151284 0.091759 -0.076972
|
|
2.845151 2.845151 0.000000 0.028801 0.001236 -0.022988
|
|
8.535452 2.845151 0.000000 0.028801 -0.042564 0.018001
|
|
2.845151 8.535452 0.000000 0.009684 0.001236 -0.018001
|
|
8.535452 8.535452 0.000000 0.009684 -0.042564 0.022988
|
|
2.845151 2.845151 5.690301 -0.009684 0.042564 -0.022988
|
|
8.535452 2.845151 5.690301 -0.009684 -0.001236 0.018001
|
|
2.845151 8.535452 5.690301 -0.028801 0.042564 -0.018001
|
|
8.535452 8.535452 5.690301 -0.028801 -0.001236 0.022988
|
|
2.845151 2.845151 2.845151 0.028435 0.094054 0.023563
|
|
8.535452 2.845151 2.845151 0.028435 0.049158 -0.018451
|
|
2.845151 8.535452 2.845151 0.008839 0.094054 0.018451
|
|
8.535452 8.535452 2.845151 0.008839 0.049158 -0.023563
|
|
2.845151 2.845151 8.535452 -0.008839 -0.049158 0.023563
|
|
8.535452 2.845151 8.535452 -0.008839 -0.094054 -0.018451
|
|
2.845151 8.535452 8.535452 -0.028435 -0.049158 0.018451
|
|
8.535452 8.535452 8.535452 -0.028435 -0.094054 -0.023563
|
|
2.845151 0.000000 0.000000 0.156154 -0.001267 -0.078896
|
|
8.535452 0.000000 0.000000 0.156154 0.043628 -0.036882
|
|
2.845151 5.690301 0.000000 -0.116706 -0.001267 0.036882
|
|
8.535452 5.690301 0.000000 -0.116706 0.043628 0.078896
|
|
2.845151 0.000000 5.690301 0.116706 -0.043628 -0.078896
|
|
8.535452 0.000000 5.690301 0.116706 0.001267 -0.036882
|
|
2.845151 5.690301 5.690301 -0.156154 -0.043628 0.036882
|
|
8.535452 5.690301 5.690301 -0.156154 0.001267 0.078896
|
|
0.000000 2.845151 0.000000 -0.029521 -0.004849 0.046745
|
|
5.690301 2.845151 0.000000 -0.029521 -0.037512 -0.051856
|
|
0.000000 8.535452 0.000000 -0.009926 -0.004849 0.051856
|
|
5.690301 8.535452 0.000000 -0.009926 -0.037512 -0.046745
|
|
0.000000 2.845151 5.690301 0.009926 0.037512 0.046745
|
|
5.690301 2.845151 5.690301 0.009926 0.004849 -0.051856
|
|
0.000000 8.535452 5.690301 0.029521 0.037512 0.051856
|
|
5.690301 8.535452 5.690301 0.029521 0.004849 -0.046745
|
|
0.000000 0.000000 2.845151 -0.155067 -0.087938 0.008589
|
|
5.690301 0.000000 2.845151 -0.155067 -0.055274 0.107189
|
|
0.000000 5.690301 2.845151 0.117793 -0.087938 -0.107189
|
|
5.690301 5.690301 2.845151 0.117793 -0.055274 -0.008589
|
|
0.000000 0.000000 8.535452 -0.117793 0.055274 0.008589
|
|
5.690301 0.000000 8.535452 -0.117793 0.087938 0.107189
|
|
0.000000 5.690301 8.535452 0.155067 0.055274 -0.107189
|
|
5.690301 5.690301 8.535452 0.155067 0.087938 -0.008589
|
|
|
|
32 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.019062 -0.120968 0.000000
|
|
5.690301 0.000000 0.000000 0.019062 -0.059691 -0.078423
|
|
0.000000 5.690301 0.000000 -0.112151 -0.120968 0.078423
|
|
5.690301 5.690301 0.000000 -0.112151 -0.059691 0.000000
|
|
0.000000 0.000000 5.690301 0.112151 0.059691 0.000000
|
|
5.690301 0.000000 5.690301 0.112151 0.120968 -0.078423
|
|
0.000000 5.690301 5.690301 -0.019062 0.059691 0.078423
|
|
5.690301 5.690301 5.690301 -0.019062 0.120968 0.000000
|
|
0.000000 2.845151 2.845151 0.043603 0.110440 -0.068324
|
|
5.690301 2.845151 2.845151 0.043603 0.049164 0.010099
|
|
0.000000 8.535452 2.845151 0.080788 0.110440 -0.010099
|
|
5.690301 8.535452 2.845151 0.080788 0.049164 0.068324
|
|
0.000000 2.845151 8.535452 -0.080788 -0.049164 -0.068324
|
|
5.690301 2.845151 8.535452 -0.080788 -0.110440 0.010099
|
|
0.000000 8.535452 8.535452 -0.043603 -0.049164 -0.010099
|
|
5.690301 8.535452 8.535452 -0.043603 -0.110440 0.068324
|
|
2.845151 0.000000 2.845151 -0.127802 -0.098363 0.046968
|
|
8.535452 0.000000 2.845151 -0.127802 -0.061241 0.031455
|
|
2.845151 5.690301 2.845151 0.003411 -0.098363 -0.031455
|
|
8.535452 5.690301 2.845151 0.003411 -0.061241 -0.046968
|
|
2.845151 0.000000 8.535452 -0.003411 0.061241 0.046968
|
|
8.535452 0.000000 8.535452 -0.003411 0.098363 0.031455
|
|
2.845151 5.690301 8.535452 0.127802 0.061241 -0.031455
|
|
8.535452 5.690301 8.535452 0.127802 0.098363 -0.046968
|
|
2.845151 2.845151 0.000000 0.065137 0.108891 0.021356
|
|
8.535452 2.845151 0.000000 0.065137 0.071769 0.036869
|
|
2.845151 8.535452 0.000000 0.027952 0.108891 -0.036869
|
|
8.535452 8.535452 0.000000 0.027952 0.071769 -0.021356
|
|
2.845151 2.845151 5.690301 -0.027952 -0.071769 0.021356
|
|
8.535452 2.845151 5.690301 -0.027952 -0.108891 0.036869
|
|
2.845151 8.535452 5.690301 -0.065137 -0.071769 -0.036869
|
|
8.535452 8.535452 5.690301 -0.065137 -0.108891 -0.021356
|
|
2.845151 2.845151 2.845151 -0.044694 0.100823 -0.021890
|
|
8.535452 2.845151 2.845151 -0.044694 0.062772 -0.037791
|
|
2.845151 8.535452 2.845151 -0.082808 0.100823 0.037791
|
|
8.535452 8.535452 2.845151 -0.082808 0.062772 0.021890
|
|
2.845151 2.845151 8.535452 0.082808 -0.062772 -0.021890
|
|
8.535452 2.845151 8.535452 0.082808 -0.100823 -0.037791
|
|
2.845151 8.535452 8.535452 0.044694 -0.062772 0.037791
|
|
8.535452 8.535452 8.535452 0.044694 -0.100823 0.021890
|
|
2.845151 0.000000 0.000000 -0.019539 -0.111613 -0.048142
|
|
8.535452 0.000000 0.000000 -0.019539 -0.073563 -0.032242
|
|
2.845151 5.690301 0.000000 0.114955 -0.111613 0.032242
|
|
8.535452 5.690301 0.000000 0.114955 -0.073563 0.048142
|
|
2.845151 0.000000 5.690301 -0.114955 0.073563 -0.048142
|
|
8.535452 0.000000 5.690301 -0.114955 0.111613 -0.032242
|
|
2.845151 5.690301 5.690301 0.019539 0.073563 0.032242
|
|
8.535452 5.690301 5.690301 0.019539 0.111613 0.048142
|
|
0.000000 2.845151 0.000000 -0.066766 0.123993 0.070032
|
|
5.690301 2.845151 0.000000 -0.066766 0.061184 -0.010351
|
|
0.000000 8.535452 0.000000 -0.028651 0.123993 0.010351
|
|
5.690301 8.535452 0.000000 -0.028651 0.061184 -0.070032
|
|
0.000000 2.845151 5.690301 0.028651 -0.061184 0.070032
|
|
5.690301 2.845151 5.690301 0.028651 -0.123993 -0.010351
|
|
0.000000 8.535452 5.690301 0.066766 -0.061184 0.010351
|
|
5.690301 8.535452 5.690301 0.066766 -0.123993 -0.070032
|
|
0.000000 0.000000 2.845151 0.130998 -0.113202 0.000000
|
|
5.690301 0.000000 2.845151 0.130998 -0.050393 0.080384
|
|
0.000000 5.690301 2.845151 -0.003496 -0.113202 -0.080384
|
|
5.690301 5.690301 2.845151 -0.003496 -0.050393 0.000000
|
|
0.000000 0.000000 8.535452 0.003496 0.050393 0.000000
|
|
5.690301 0.000000 8.535452 0.003496 0.113202 0.080384
|
|
0.000000 5.690301 8.535452 -0.130998 0.050393 -0.080384
|
|
5.690301 5.690301 8.535452 -0.130998 0.113202 0.000000
|
|
|
|
33 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.107661 0.088982 0.000000
|
|
5.690301 0.000000 0.000000 0.107661 -0.026762 -0.171070
|
|
0.000000 5.690301 0.000000 -0.003905 0.088982 0.171070
|
|
5.690301 5.690301 0.000000 -0.003905 -0.026762 0.000000
|
|
0.000000 0.000000 5.690301 0.003905 0.026762 0.000000
|
|
5.690301 0.000000 5.690301 0.003905 -0.088982 -0.171070
|
|
0.000000 5.690301 5.690301 -0.107661 0.026762 0.171070
|
|
5.690301 5.690301 5.690301 -0.107661 -0.088982 0.000000
|
|
0.000000 2.845151 2.845151 -0.049760 -0.053973 -0.044576
|
|
5.690301 2.845151 2.845151 -0.049760 0.061772 0.126494
|
|
0.000000 8.535452 2.845151 -0.017236 -0.053973 -0.126494
|
|
5.690301 8.535452 2.845151 -0.017236 0.061772 0.044576
|
|
0.000000 2.845151 8.535452 0.017236 -0.061772 -0.044576
|
|
5.690301 2.845151 8.535452 0.017236 0.053973 0.126494
|
|
0.000000 8.535452 8.535452 0.049760 -0.061772 -0.126494
|
|
5.690301 8.535452 8.535452 0.049760 0.053973 0.044576
|
|
2.845151 0.000000 2.845151 -0.022285 0.014074 0.037335
|
|
8.535452 0.000000 2.845151 -0.022285 -0.021873 0.133735
|
|
2.845151 5.690301 2.845151 0.089281 0.014074 -0.133735
|
|
8.535452 5.690301 2.845151 0.089281 -0.021873 -0.037335
|
|
2.845151 0.000000 8.535452 -0.089281 0.021873 0.037335
|
|
8.535452 0.000000 8.535452 -0.089281 -0.014074 0.133735
|
|
2.845151 5.690301 8.535452 0.022285 0.021873 -0.133735
|
|
8.535452 5.690301 8.535452 0.022285 -0.014074 -0.037335
|
|
2.845151 2.845151 0.000000 -0.035616 -0.049083 0.007241
|
|
8.535452 2.845151 0.000000 -0.035616 -0.013137 -0.089160
|
|
2.845151 8.535452 0.000000 -0.068140 -0.049083 0.089160
|
|
8.535452 8.535452 0.000000 -0.068140 -0.013137 -0.007241
|
|
2.845151 2.845151 5.690301 0.068140 0.013137 0.007241
|
|
8.535452 2.845151 5.690301 0.068140 0.049083 -0.089160
|
|
2.845151 8.535452 5.690301 0.035616 0.013137 0.089160
|
|
8.535452 8.535452 5.690301 0.035616 0.049083 -0.007241
|
|
2.845151 2.845151 2.845151 0.051004 -0.014426 -0.007422
|
|
8.535452 2.845151 2.845151 0.051004 0.022420 0.091389
|
|
2.845151 8.535452 2.845151 0.017667 -0.014426 -0.091389
|
|
8.535452 8.535452 2.845151 0.017667 0.022420 0.007422
|
|
2.845151 2.845151 8.535452 -0.017667 -0.022420 -0.007422
|
|
8.535452 2.845151 8.535452 -0.017667 0.014426 0.091389
|
|
2.845151 8.535452 8.535452 -0.051004 -0.022420 -0.091389
|
|
8.535452 8.535452 8.535452 -0.051004 0.014426 0.007422
|
|
2.845151 0.000000 0.000000 -0.110353 0.050311 -0.038268
|
|
8.535452 0.000000 0.000000 -0.110353 0.013465 -0.137079
|
|
2.845151 5.690301 0.000000 0.004003 0.050311 0.137079
|
|
8.535452 5.690301 0.000000 0.004003 0.013465 0.038268
|
|
2.845151 0.000000 5.690301 -0.004003 -0.013465 -0.038268
|
|
8.535452 0.000000 5.690301 -0.004003 -0.050311 -0.137079
|
|
2.845151 5.690301 5.690301 0.110353 -0.013465 0.137079
|
|
8.535452 5.690301 5.690301 0.110353 -0.050311 0.038268
|
|
0.000000 2.845151 0.000000 0.036507 -0.091207 0.045690
|
|
5.690301 2.845151 0.000000 0.036507 0.027432 -0.129657
|
|
0.000000 8.535452 0.000000 0.069844 -0.091207 0.129657
|
|
5.690301 8.535452 0.000000 0.069844 0.027432 -0.045690
|
|
0.000000 2.845151 5.690301 -0.069844 -0.027432 0.045690
|
|
5.690301 2.845151 5.690301 -0.069844 0.091207 -0.129657
|
|
0.000000 8.535452 5.690301 -0.036507 -0.027432 0.129657
|
|
5.690301 8.535452 5.690301 -0.036507 0.091207 -0.045690
|
|
0.000000 0.000000 2.845151 0.022843 0.055322 0.000000
|
|
5.690301 0.000000 2.845151 0.022843 -0.063317 0.175348
|
|
0.000000 5.690301 2.845151 -0.091513 0.055322 -0.175348
|
|
5.690301 5.690301 2.845151 -0.091513 -0.063317 0.000000
|
|
0.000000 0.000000 8.535452 0.091513 0.063317 0.000000
|
|
5.690301 0.000000 8.535452 0.091513 -0.055322 0.175348
|
|
0.000000 5.690301 8.535452 -0.022843 0.063317 -0.175348
|
|
5.690301 5.690301 8.535452 -0.022843 -0.055322 0.000000
|
|
|
|
34 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.066149 -0.043503 -0.000180
|
|
5.690301 0.000000 0.000000 0.066149 0.032210 0.006017
|
|
0.000000 5.690301 0.000000 0.064778 -0.043503 -0.006017
|
|
5.690301 5.690301 0.000000 0.064778 0.032210 0.000180
|
|
0.000000 0.000000 5.690301 -0.064778 -0.032210 -0.000180
|
|
5.690301 0.000000 5.690301 -0.064778 0.043503 0.006017
|
|
0.000000 5.690301 5.690301 -0.066149 -0.032210 -0.006017
|
|
5.690301 5.690301 5.690301 -0.066149 0.043503 0.000180
|
|
0.000000 2.845151 2.845151 -0.037651 0.039042 -0.086079
|
|
5.690301 2.845151 2.845151 -0.037651 -0.036672 -0.092275
|
|
0.000000 8.535452 2.845151 -0.038461 0.039042 0.092275
|
|
5.690301 8.535452 2.845151 -0.038461 -0.036672 0.086079
|
|
0.000000 2.845151 8.535452 0.038461 0.036672 -0.086079
|
|
5.690301 2.845151 8.535452 0.038461 -0.039042 -0.092275
|
|
0.000000 8.535452 8.535452 0.037651 0.036672 0.092275
|
|
5.690301 8.535452 8.535452 0.037651 -0.039042 0.086079
|
|
2.845151 0.000000 2.845151 0.037370 -0.099826 -0.077596
|
|
8.535452 0.000000 2.845151 0.037370 0.097456 0.071759
|
|
2.845151 5.690301 2.845151 0.038742 -0.099826 -0.071759
|
|
8.535452 5.690301 2.845151 0.038742 0.097456 0.077596
|
|
2.845151 0.000000 8.535452 -0.038742 -0.097456 -0.077596
|
|
8.535452 0.000000 8.535452 -0.038742 0.099826 0.071759
|
|
2.845151 5.690301 8.535452 -0.037370 -0.097456 -0.071759
|
|
8.535452 5.690301 8.535452 -0.037370 0.099826 0.077596
|
|
2.845151 2.845151 0.000000 -0.065868 0.104288 0.163855
|
|
8.535452 2.845151 0.000000 -0.065868 -0.092995 0.014499
|
|
2.845151 8.535452 0.000000 -0.065058 0.104288 -0.014499
|
|
8.535452 8.535452 0.000000 -0.065058 -0.092995 -0.163855
|
|
2.845151 2.845151 5.690301 0.065058 0.092995 0.163855
|
|
8.535452 2.845151 5.690301 0.065058 -0.104288 0.014499
|
|
2.845151 8.535452 5.690301 0.065868 0.092995 -0.014499
|
|
8.535452 8.535452 5.690301 0.065868 -0.104288 -0.163855
|
|
2.845151 2.845151 2.845151 0.038592 0.102322 -0.167952
|
|
8.535452 2.845151 2.845151 0.038592 -0.099893 -0.014862
|
|
2.845151 8.535452 2.845151 0.039422 0.102322 0.014862
|
|
8.535452 8.535452 2.845151 0.039422 -0.099893 0.167952
|
|
2.845151 2.845151 8.535452 -0.039422 0.099893 -0.167952
|
|
8.535452 2.845151 8.535452 -0.039422 -0.102322 -0.014862
|
|
2.845151 8.535452 8.535452 -0.038592 0.099893 0.014862
|
|
8.535452 8.535452 8.535452 -0.038592 -0.102322 0.167952
|
|
2.845151 0.000000 0.000000 -0.067803 -0.106895 0.079537
|
|
8.535452 0.000000 0.000000 -0.067803 0.095320 -0.073554
|
|
2.845151 5.690301 0.000000 -0.066397 -0.106895 0.073554
|
|
8.535452 5.690301 0.000000 -0.066397 0.095320 -0.079537
|
|
2.845151 0.000000 5.690301 0.066397 -0.095320 0.079537
|
|
8.535452 0.000000 5.690301 0.066397 0.106895 -0.073554
|
|
2.845151 5.690301 5.690301 0.067803 -0.095320 0.073554
|
|
8.535452 5.690301 5.690301 0.067803 0.106895 -0.079537
|
|
0.000000 2.845151 0.000000 0.067516 0.044591 0.088232
|
|
5.690301 2.845151 0.000000 0.067516 -0.033016 0.094583
|
|
0.000000 8.535452 0.000000 0.066685 0.044591 -0.094583
|
|
5.690301 8.535452 0.000000 0.066685 -0.033016 -0.088232
|
|
0.000000 2.845151 5.690301 -0.066685 0.033016 0.088232
|
|
5.690301 2.845151 5.690301 -0.066685 -0.044591 0.094583
|
|
0.000000 8.535452 5.690301 -0.067516 0.033016 -0.094583
|
|
5.690301 8.535452 5.690301 -0.067516 -0.044591 -0.088232
|
|
0.000000 0.000000 2.845151 -0.038304 -0.040018 0.000184
|
|
5.690301 0.000000 2.845151 -0.038304 0.037589 -0.006167
|
|
0.000000 5.690301 2.845151 -0.039710 -0.040018 0.006167
|
|
5.690301 5.690301 2.845151 -0.039710 0.037589 -0.000184
|
|
0.000000 0.000000 8.535452 0.039710 -0.037589 0.000184
|
|
5.690301 0.000000 8.535452 0.039710 0.040018 -0.006167
|
|
0.000000 5.690301 8.535452 0.038304 -0.037589 0.006167
|
|
5.690301 5.690301 8.535452 0.038304 0.040018 -0.000184
|
|
|
|
35 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.045553 -0.068982 0.000004
|
|
5.690301 0.000000 0.000000 -0.045553 0.122821 0.004613
|
|
0.000000 5.690301 0.000000 -0.051173 -0.068982 -0.004613
|
|
5.690301 5.690301 0.000000 -0.051173 0.122821 -0.000004
|
|
0.000000 0.000000 5.690301 0.051173 -0.122821 0.000004
|
|
5.690301 0.000000 5.690301 0.051173 0.068982 0.004613
|
|
0.000000 5.690301 5.690301 0.045553 -0.122821 -0.004613
|
|
5.690301 5.690301 5.690301 0.045553 0.068982 -0.000004
|
|
0.000000 2.845151 2.845151 0.044730 0.108682 0.058560
|
|
5.690301 2.845151 2.845151 0.044730 -0.083121 0.053951
|
|
0.000000 8.535452 2.845151 -0.040457 0.108682 -0.053951
|
|
5.690301 8.535452 2.845151 -0.040457 -0.083121 -0.058560
|
|
0.000000 2.845151 8.535452 0.040457 0.083121 0.058560
|
|
5.690301 2.845151 8.535452 0.040457 -0.108682 0.053951
|
|
0.000000 8.535452 8.535452 -0.044730 0.083121 -0.053951
|
|
5.690301 8.535452 8.535452 -0.044730 -0.108682 -0.058560
|
|
2.845151 0.000000 2.845151 -0.004946 0.021662 -0.111240
|
|
8.535452 0.000000 2.845151 -0.004946 -0.047222 0.106623
|
|
2.845151 5.690301 2.845151 0.000674 0.021662 -0.106623
|
|
8.535452 5.690301 2.845151 0.000674 -0.047222 0.111240
|
|
2.845151 0.000000 8.535452 -0.000674 0.047222 -0.111240
|
|
8.535452 0.000000 8.535452 -0.000674 -0.021662 0.106623
|
|
2.845151 5.690301 8.535452 0.004946 0.047222 -0.106623
|
|
8.535452 5.690301 8.535452 0.004946 -0.021662 0.111240
|
|
2.845151 2.845151 0.000000 0.005770 -0.061362 0.052675
|
|
8.535452 2.845151 0.000000 0.005770 0.007522 -0.165187
|
|
2.845151 8.535452 0.000000 0.090957 -0.061362 0.165187
|
|
8.535452 8.535452 0.000000 0.090957 0.007522 -0.052675
|
|
2.845151 2.845151 5.690301 -0.090957 -0.007522 0.052675
|
|
8.535452 2.845151 5.690301 -0.090957 0.061362 -0.165187
|
|
2.845151 8.535452 5.690301 -0.005770 -0.007522 0.165187
|
|
8.535452 8.535452 5.690301 -0.005770 0.061362 -0.052675
|
|
2.845151 2.845151 2.845151 -0.045848 -0.022204 -0.053993
|
|
8.535452 2.845151 2.845151 -0.045848 0.048403 0.169317
|
|
2.845151 8.535452 2.845151 0.041469 -0.022204 -0.169317
|
|
8.535452 8.535452 2.845151 0.041469 0.048403 0.053993
|
|
2.845151 2.845151 8.535452 -0.041469 -0.048403 -0.053993
|
|
8.535452 2.845151 8.535452 -0.041469 0.022204 0.169317
|
|
2.845151 8.535452 8.535452 0.045848 -0.048403 -0.169317
|
|
8.535452 8.535452 8.535452 0.045848 0.022204 0.053993
|
|
2.845151 0.000000 0.000000 0.046692 0.062896 0.114021
|
|
8.535452 0.000000 0.000000 0.046692 -0.007710 -0.109289
|
|
2.845151 5.690301 0.000000 0.052453 0.062896 0.109289
|
|
8.535452 5.690301 0.000000 0.052453 -0.007710 -0.114021
|
|
2.845151 0.000000 5.690301 -0.052453 0.007710 0.114021
|
|
8.535452 0.000000 5.690301 -0.052453 -0.062896 -0.109289
|
|
2.845151 5.690301 5.690301 -0.046692 0.007710 0.109289
|
|
8.535452 5.690301 5.690301 -0.046692 -0.062896 -0.114021
|
|
0.000000 2.845151 0.000000 -0.005914 0.070707 -0.060024
|
|
5.690301 2.845151 0.000000 -0.005914 -0.125892 -0.055300
|
|
0.000000 8.535452 0.000000 -0.093231 0.070707 0.055300
|
|
5.690301 8.535452 0.000000 -0.093231 -0.125892 0.060024
|
|
0.000000 2.845151 5.690301 0.093231 0.125892 -0.060024
|
|
5.690301 2.845151 5.690301 0.093231 -0.070707 -0.055300
|
|
0.000000 8.535452 5.690301 0.005914 0.125892 0.055300
|
|
5.690301 8.535452 5.690301 0.005914 -0.070707 0.060024
|
|
0.000000 0.000000 2.845151 0.005070 -0.111399 -0.000004
|
|
5.690301 0.000000 2.845151 0.005070 0.085200 -0.004728
|
|
0.000000 5.690301 2.845151 -0.000690 -0.111399 0.004728
|
|
5.690301 5.690301 2.845151 -0.000690 0.085200 0.000004
|
|
0.000000 0.000000 8.535452 0.000690 -0.085200 -0.000004
|
|
5.690301 0.000000 8.535452 0.000690 0.111399 -0.004728
|
|
0.000000 5.690301 8.535452 -0.005070 -0.085200 0.004728
|
|
5.690301 5.690301 8.535452 -0.005070 0.111399 0.000004
|
|
|
|
36 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.073933 -0.026009 -0.001665
|
|
5.690301 0.000000 0.000000 0.073933 0.058511 0.011833
|
|
0.000000 5.690301 0.000000 -0.009433 -0.026009 -0.011833
|
|
5.690301 5.690301 0.000000 -0.009433 0.058511 0.001665
|
|
0.000000 0.000000 5.690301 0.009433 -0.058511 -0.001665
|
|
5.690301 0.000000 5.690301 0.009433 0.026009 0.011833
|
|
0.000000 5.690301 5.690301 -0.073933 -0.058511 -0.011833
|
|
5.690301 5.690301 5.690301 -0.073933 0.026009 0.001665
|
|
0.000000 2.845151 2.845151 -0.026527 0.113493 -0.030645
|
|
5.690301 2.845151 2.845151 -0.026527 0.028973 -0.044143
|
|
0.000000 8.535452 2.845151 -0.151228 0.113493 0.044143
|
|
5.690301 8.535452 2.845151 -0.151228 0.028973 0.030645
|
|
0.000000 2.845151 8.535452 0.151228 -0.028973 -0.030645
|
|
5.690301 2.845151 8.535452 0.151228 -0.113493 -0.044143
|
|
0.000000 8.535452 8.535452 0.026527 -0.028973 0.044143
|
|
5.690301 8.535452 8.535452 0.026527 -0.113493 0.030645
|
|
2.845151 0.000000 2.845151 0.047195 -0.009641 0.054301
|
|
8.535452 0.000000 2.845151 0.047195 -0.132825 -0.064469
|
|
2.845151 5.690301 2.845151 0.130560 -0.009641 0.064469
|
|
8.535452 5.690301 2.845151 0.130560 -0.132825 -0.054301
|
|
2.845151 0.000000 8.535452 -0.130560 0.132825 0.054301
|
|
8.535452 0.000000 8.535452 -0.130560 0.009641 -0.064469
|
|
2.845151 5.690301 8.535452 -0.047195 0.132825 0.064469
|
|
8.535452 5.690301 8.535452 -0.047195 0.009641 -0.054301
|
|
2.845151 2.845151 0.000000 -0.094600 -0.077843 -0.021991
|
|
8.535452 2.845151 0.000000 -0.094600 0.045342 0.096779
|
|
2.845151 8.535452 0.000000 0.030100 -0.077843 -0.096779
|
|
8.535452 8.535452 0.000000 0.030100 0.045342 0.021991
|
|
2.845151 2.845151 5.690301 -0.030100 -0.045342 -0.021991
|
|
8.535452 2.845151 5.690301 -0.030100 0.077843 0.096779
|
|
2.845151 8.535452 5.690301 0.094600 -0.045342 -0.096779
|
|
8.535452 8.535452 5.690301 0.094600 0.077843 0.021991
|
|
2.845151 2.845151 2.845151 0.027190 0.009882 0.022541
|
|
8.535452 2.845151 2.845151 0.027190 0.136147 -0.099200
|
|
2.845151 8.535452 2.845151 0.155009 0.009882 0.099200
|
|
8.535452 8.535452 2.845151 0.155009 0.136147 -0.022541
|
|
2.845151 2.845151 8.535452 -0.155009 -0.136147 0.022541
|
|
8.535452 2.845151 8.535452 -0.155009 -0.009882 -0.099200
|
|
2.845151 8.535452 8.535452 -0.027190 -0.136147 0.099200
|
|
8.535452 8.535452 8.535452 -0.027190 -0.009882 -0.022541
|
|
2.845151 0.000000 0.000000 -0.075782 0.079789 -0.055659
|
|
8.535452 0.000000 0.000000 -0.075782 -0.046475 0.066081
|
|
2.845151 5.690301 0.000000 0.009669 0.079789 -0.066081
|
|
8.535452 5.690301 0.000000 0.009669 -0.046475 0.055659
|
|
2.845151 0.000000 5.690301 -0.009669 0.046475 -0.055659
|
|
8.535452 0.000000 5.690301 -0.009669 -0.079789 0.066081
|
|
2.845151 5.690301 5.690301 0.075782 0.046475 -0.066081
|
|
8.535452 5.690301 5.690301 0.075782 -0.079789 0.055659
|
|
0.000000 2.845151 0.000000 0.096966 0.026660 0.031412
|
|
5.690301 2.845151 0.000000 0.096966 -0.059974 0.045247
|
|
0.000000 8.535452 0.000000 -0.030853 0.026660 -0.045247
|
|
5.690301 8.535452 0.000000 -0.030853 -0.059974 -0.031412
|
|
0.000000 2.845151 5.690301 0.030853 0.059974 0.031412
|
|
5.690301 2.845151 5.690301 0.030853 -0.026660 0.045247
|
|
0.000000 8.535452 5.690301 -0.096966 0.059974 -0.045247
|
|
5.690301 8.535452 5.690301 -0.096966 -0.026660 -0.031412
|
|
0.000000 0.000000 2.845151 -0.048375 -0.116331 0.001707
|
|
5.690301 0.000000 2.845151 -0.048375 -0.029697 -0.012129
|
|
0.000000 5.690301 2.845151 -0.133825 -0.116331 0.012129
|
|
5.690301 5.690301 2.845151 -0.133825 -0.029697 -0.001707
|
|
0.000000 0.000000 8.535452 0.133825 0.029697 0.001707
|
|
5.690301 0.000000 8.535452 0.133825 0.116331 -0.012129
|
|
0.000000 5.690301 8.535452 0.048375 0.029697 0.012129
|
|
5.690301 5.690301 8.535452 0.048375 0.116331 -0.001707
|
|
|
|
37 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.086826 -0.089215 0.003248
|
|
5.690301 0.000000 0.000000 0.086826 0.127630 -0.049575
|
|
0.000000 5.690301 0.000000 0.068666 -0.089215 0.049575
|
|
5.690301 5.690301 0.000000 0.068666 0.127630 -0.003248
|
|
0.000000 0.000000 5.690301 -0.068666 -0.127630 0.003248
|
|
5.690301 0.000000 5.690301 -0.068666 0.089215 -0.049575
|
|
0.000000 5.690301 5.690301 -0.086826 -0.127630 0.049575
|
|
5.690301 5.690301 5.690301 -0.086826 0.089215 -0.003248
|
|
0.000000 2.845151 2.845151 0.019238 0.063581 0.012442
|
|
5.690301 2.845151 2.845151 0.019238 -0.153264 0.065265
|
|
0.000000 8.535452 2.845151 0.075085 0.063581 -0.065265
|
|
5.690301 8.535452 2.845151 0.075085 -0.153264 -0.012442
|
|
0.000000 2.845151 8.535452 -0.075085 0.153264 0.012442
|
|
5.690301 2.845151 8.535452 -0.075085 -0.063581 0.065265
|
|
0.000000 8.535452 8.535452 -0.019238 0.153264 -0.065265
|
|
5.690301 8.535452 8.535452 -0.019238 -0.063581 -0.012442
|
|
2.845151 0.000000 2.845151 -0.056242 0.031876 0.088743
|
|
8.535452 0.000000 2.845151 -0.056242 0.057807 -0.042415
|
|
2.845151 5.690301 2.845151 -0.038081 0.031876 0.042415
|
|
8.535452 5.690301 2.845151 -0.038081 0.057807 -0.088743
|
|
2.845151 0.000000 8.535452 0.038081 -0.057807 0.088743
|
|
8.535452 0.000000 8.535452 0.038081 -0.031876 -0.042415
|
|
2.845151 5.690301 8.535452 0.056242 -0.057807 0.042415
|
|
8.535452 5.690301 8.535452 0.056242 -0.031876 -0.088743
|
|
2.845151 2.845151 0.000000 -0.049823 -0.006242 -0.104432
|
|
8.535452 2.845151 0.000000 -0.049823 -0.032173 0.026725
|
|
2.845151 8.535452 0.000000 -0.105669 -0.006242 -0.026725
|
|
8.535452 8.535452 0.000000 -0.105669 -0.032173 0.104432
|
|
2.845151 2.845151 5.690301 0.105669 0.032173 -0.104432
|
|
8.535452 2.845151 5.690301 0.105669 0.006242 0.026725
|
|
2.845151 8.535452 5.690301 0.049823 0.032173 -0.026725
|
|
8.535452 8.535452 5.690301 0.049823 0.006242 0.104432
|
|
2.845151 2.845151 2.845151 -0.019719 -0.032673 0.107044
|
|
8.535452 2.845151 2.845151 -0.019719 -0.059253 -0.027394
|
|
2.845151 8.535452 2.845151 -0.076962 -0.032673 0.027394
|
|
8.535452 8.535452 2.845151 -0.076962 -0.059253 -0.107044
|
|
2.845151 2.845151 8.535452 0.076962 0.059253 0.107044
|
|
8.535452 2.845151 8.535452 0.076962 0.032673 -0.027394
|
|
2.845151 8.535452 8.535452 0.019719 0.059253 0.027394
|
|
8.535452 8.535452 8.535452 0.019719 0.032673 -0.107044
|
|
2.845151 0.000000 0.000000 -0.088997 0.006398 -0.090962
|
|
8.535452 0.000000 0.000000 -0.088997 0.032978 0.043476
|
|
2.845151 5.690301 0.000000 -0.070383 0.006398 -0.043476
|
|
8.535452 5.690301 0.000000 -0.070383 0.032978 0.090962
|
|
2.845151 0.000000 5.690301 0.070383 -0.032978 -0.090962
|
|
8.535452 0.000000 5.690301 0.070383 -0.006398 0.043476
|
|
2.845151 5.690301 5.690301 0.088997 -0.032978 -0.043476
|
|
8.535452 5.690301 5.690301 0.088997 -0.006398 0.090962
|
|
0.000000 2.845151 0.000000 0.051068 0.091446 -0.012753
|
|
5.690301 2.845151 0.000000 0.051068 -0.130822 -0.066897
|
|
0.000000 8.535452 0.000000 0.108312 0.091446 0.066897
|
|
5.690301 8.535452 0.000000 0.108312 -0.130822 0.012753
|
|
0.000000 2.845151 5.690301 -0.108312 0.130822 -0.012753
|
|
5.690301 2.845151 5.690301 -0.108312 -0.091446 -0.066897
|
|
0.000000 8.535452 5.690301 -0.051068 0.130822 0.066897
|
|
5.690301 8.535452 5.690301 -0.051068 -0.091446 0.012753
|
|
0.000000 0.000000 2.845151 0.057648 -0.065171 -0.003329
|
|
5.690301 0.000000 2.845151 0.057648 0.157097 0.050815
|
|
0.000000 5.690301 2.845151 0.039033 -0.065171 -0.050815
|
|
5.690301 5.690301 2.845151 0.039033 0.157097 0.003329
|
|
0.000000 0.000000 8.535452 -0.039033 -0.157097 -0.003329
|
|
5.690301 0.000000 8.535452 -0.039033 0.065171 0.050815
|
|
0.000000 5.690301 8.535452 -0.057648 -0.157097 -0.050815
|
|
5.690301 5.690301 8.535452 -0.057648 0.065171 0.003329
|
|
|
|
38 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.010269 0.052815 -0.002835
|
|
5.690301 0.000000 0.000000 0.010269 0.069398 0.064329
|
|
0.000000 5.690301 0.000000 -0.084320 0.052815 -0.064329
|
|
5.690301 5.690301 0.000000 -0.084320 0.069398 0.002835
|
|
0.000000 0.000000 5.690301 0.084320 -0.069398 -0.002835
|
|
5.690301 0.000000 5.690301 0.084320 -0.052815 0.064329
|
|
0.000000 5.690301 5.690301 -0.010269 -0.069398 -0.064329
|
|
5.690301 5.690301 5.690301 -0.010269 -0.052815 0.002835
|
|
0.000000 2.845151 2.845151 -0.136961 0.063444 0.087233
|
|
5.690301 2.845151 2.845151 -0.136961 0.046861 0.020070
|
|
0.000000 8.535452 2.845151 0.042797 0.063444 -0.020070
|
|
5.690301 8.535452 2.845151 0.042797 0.046861 -0.087233
|
|
0.000000 2.845151 8.535452 -0.042797 -0.046861 0.087233
|
|
5.690301 2.845151 8.535452 -0.042797 -0.063444 0.020070
|
|
0.000000 8.535452 8.535452 0.136961 -0.046861 -0.020070
|
|
5.690301 8.535452 8.535452 0.136961 -0.063444 -0.087233
|
|
2.845151 0.000000 2.845151 -0.000212 -0.121775 -0.012279
|
|
8.535452 0.000000 2.845151 -0.000212 0.011469 -0.049215
|
|
2.845151 5.690301 2.845151 0.094377 -0.121775 0.049215
|
|
8.535452 5.690301 2.845151 0.094377 0.011469 0.012279
|
|
2.845151 0.000000 8.535452 -0.094377 -0.011469 -0.012279
|
|
8.535452 0.000000 8.535452 -0.094377 0.121775 -0.049215
|
|
2.845151 5.690301 8.535452 0.000212 -0.011469 0.049215
|
|
8.535452 5.690301 8.535452 0.000212 0.121775 0.012279
|
|
2.845151 2.845151 0.000000 0.126904 0.005515 -0.072119
|
|
8.535452 2.845151 0.000000 0.126904 -0.127729 -0.035184
|
|
2.845151 8.535452 0.000000 -0.052853 0.005515 0.035184
|
|
8.535452 8.535452 0.000000 -0.052853 -0.127729 0.072119
|
|
2.845151 2.845151 5.690301 0.052853 0.127729 -0.072119
|
|
8.535452 2.845151 5.690301 0.052853 -0.005515 -0.035184
|
|
2.845151 8.535452 5.690301 -0.126904 0.127729 0.035184
|
|
8.535452 8.535452 5.690301 -0.126904 -0.005515 0.072119
|
|
2.845151 2.845151 2.845151 0.140386 0.124820 0.073923
|
|
8.535452 2.845151 2.845151 0.140386 -0.011756 0.036063
|
|
2.845151 8.535452 2.845151 -0.043867 0.124820 -0.036063
|
|
8.535452 8.535452 2.845151 -0.043867 -0.011756 -0.073923
|
|
2.845151 2.845151 8.535452 0.043867 0.011756 0.073923
|
|
8.535452 2.845151 8.535452 0.043867 -0.124820 0.036063
|
|
2.845151 8.535452 8.535452 -0.140386 0.011756 -0.036063
|
|
8.535452 8.535452 8.535452 -0.140386 -0.124820 -0.073923
|
|
2.845151 0.000000 0.000000 -0.010526 -0.005653 0.012586
|
|
8.535452 0.000000 0.000000 -0.010526 0.130922 0.050445
|
|
2.845151 5.690301 0.000000 0.086429 -0.005653 -0.050445
|
|
8.535452 5.690301 0.000000 0.086429 0.130922 -0.012586
|
|
2.845151 0.000000 5.690301 -0.086429 -0.130922 0.012586
|
|
8.535452 0.000000 5.690301 -0.086429 0.005653 0.050445
|
|
2.845151 5.690301 5.690301 0.010526 -0.130922 -0.050445
|
|
8.535452 5.690301 5.690301 0.010526 0.005653 -0.012586
|
|
0.000000 2.845151 0.000000 -0.130078 -0.054136 -0.089415
|
|
5.690301 2.845151 0.000000 -0.130078 -0.071134 -0.020571
|
|
0.000000 8.535452 0.000000 0.054175 -0.054136 0.020571
|
|
5.690301 8.535452 0.000000 0.054175 -0.071134 0.089415
|
|
0.000000 2.845151 5.690301 -0.054175 0.071134 -0.089415
|
|
5.690301 2.845151 5.690301 -0.054175 0.054136 -0.020571
|
|
0.000000 8.535452 5.690301 0.130078 0.071134 0.020571
|
|
5.690301 8.535452 5.690301 0.130078 0.054136 0.089415
|
|
0.000000 0.000000 2.845151 0.000218 -0.065031 0.002906
|
|
5.690301 0.000000 2.845151 0.000218 -0.048033 -0.065937
|
|
0.000000 5.690301 2.845151 -0.096737 -0.065031 0.065937
|
|
5.690301 5.690301 2.845151 -0.096737 -0.048033 -0.002906
|
|
0.000000 0.000000 8.535452 0.096737 0.048033 0.002906
|
|
5.690301 0.000000 8.535452 0.096737 0.065031 -0.065937
|
|
0.000000 5.690301 8.535452 -0.000218 0.048033 0.065937
|
|
5.690301 5.690301 8.535452 -0.000218 0.065031 -0.002906
|
|
|
|
39 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.056020 0.115559 0.004590
|
|
5.690301 0.000000 0.000000 0.056020 0.052727 0.047408
|
|
0.000000 5.690301 0.000000 0.049982 0.115559 -0.047408
|
|
5.690301 5.690301 0.000000 0.049982 0.052727 -0.004590
|
|
0.000000 0.000000 5.690301 -0.049982 -0.052727 0.004590
|
|
5.690301 0.000000 5.690301 -0.049982 -0.115559 0.047408
|
|
0.000000 5.690301 5.690301 -0.056020 -0.052727 -0.047408
|
|
5.690301 5.690301 5.690301 -0.056020 -0.115559 -0.004590
|
|
0.000000 2.845151 2.845151 0.123683 0.046777 0.000473
|
|
5.690301 2.845151 2.845151 0.123683 0.109609 -0.042345
|
|
0.000000 8.535452 2.845151 0.087014 0.046777 0.042345
|
|
5.690301 8.535452 2.845151 0.087014 0.109609 -0.000473
|
|
0.000000 2.845151 8.535452 -0.087014 -0.109609 0.000473
|
|
5.690301 2.845151 8.535452 -0.087014 -0.046777 -0.042345
|
|
0.000000 8.535452 8.535452 -0.123683 -0.109609 0.042345
|
|
5.690301 8.535452 8.535452 -0.123683 -0.046777 -0.000473
|
|
2.845151 0.000000 2.845151 -0.108367 -0.065685 -0.043761
|
|
8.535452 0.000000 2.845151 -0.108367 -0.090701 -0.008237
|
|
2.845151 5.690301 2.845151 -0.102330 -0.065685 0.008237
|
|
8.535452 5.690301 2.845151 -0.102330 -0.090701 0.043761
|
|
2.845151 0.000000 8.535452 0.102330 0.090701 -0.043761
|
|
8.535452 0.000000 8.535452 0.102330 0.065685 -0.008237
|
|
2.845151 5.690301 8.535452 0.108367 0.090701 0.008237
|
|
8.535452 5.690301 8.535452 0.108367 0.065685 0.043761
|
|
2.845151 2.845151 0.000000 -0.071335 -0.096651 0.038698
|
|
8.535452 2.845151 0.000000 -0.071335 -0.071635 0.003174
|
|
2.845151 8.535452 0.000000 -0.034666 -0.096651 -0.003174
|
|
8.535452 8.535452 0.000000 -0.034666 -0.071635 -0.038698
|
|
2.845151 2.845151 5.690301 0.034666 0.071635 0.038698
|
|
8.535452 2.845151 5.690301 0.034666 0.096651 0.003174
|
|
2.845151 8.535452 5.690301 0.071335 0.071635 -0.003174
|
|
8.535452 8.535452 5.690301 0.071335 0.096651 -0.038698
|
|
2.845151 2.845151 2.845151 -0.126776 0.067327 -0.039665
|
|
8.535452 2.845151 2.845151 -0.126776 0.092970 -0.003253
|
|
2.845151 8.535452 2.845151 -0.089190 0.067327 0.003253
|
|
8.535452 8.535452 2.845151 -0.089190 0.092970 0.039665
|
|
2.845151 2.845151 8.535452 0.089190 -0.092970 -0.039665
|
|
8.535452 2.845151 8.535452 0.089190 -0.067327 -0.003253
|
|
2.845151 8.535452 8.535452 0.126776 -0.092970 0.003253
|
|
8.535452 8.535452 8.535452 0.126776 -0.067327 0.039665
|
|
2.845151 0.000000 0.000000 -0.057420 0.099068 0.044855
|
|
8.535452 0.000000 0.000000 -0.057420 0.073426 0.008443
|
|
2.845151 5.690301 0.000000 -0.051231 0.099068 -0.008443
|
|
8.535452 5.690301 0.000000 -0.051231 0.073426 -0.044855
|
|
2.845151 0.000000 5.690301 0.051231 -0.073426 0.044855
|
|
8.535452 0.000000 5.690301 0.051231 -0.099068 0.008443
|
|
2.845151 5.690301 5.690301 0.057420 -0.073426 -0.008443
|
|
8.535452 5.690301 5.690301 0.057420 -0.099068 -0.044855
|
|
0.000000 2.845151 0.000000 0.073119 -0.118449 -0.000485
|
|
5.690301 2.845151 0.000000 0.073119 -0.054045 0.043404
|
|
0.000000 8.535452 0.000000 0.035533 -0.118449 -0.043404
|
|
5.690301 8.535452 0.000000 0.035533 -0.054045 0.000485
|
|
0.000000 2.845151 5.690301 -0.035533 0.054045 -0.000485
|
|
5.690301 2.845151 5.690301 -0.035533 0.118449 0.043404
|
|
0.000000 8.535452 5.690301 -0.073119 0.054045 -0.043404
|
|
5.690301 8.535452 5.690301 -0.073119 0.118449 0.000485
|
|
0.000000 0.000000 2.845151 0.111077 -0.047947 -0.004705
|
|
5.690301 0.000000 2.845151 0.111077 -0.112350 -0.048593
|
|
0.000000 5.690301 2.845151 0.104888 -0.047947 0.048593
|
|
5.690301 5.690301 2.845151 0.104888 -0.112350 0.004705
|
|
0.000000 0.000000 8.535452 -0.104888 0.112350 -0.004705
|
|
5.690301 0.000000 8.535452 -0.104888 0.047947 -0.048593
|
|
0.000000 5.690301 8.535452 -0.111077 0.112350 0.048593
|
|
5.690301 5.690301 8.535452 -0.111077 0.047947 0.004705
|
|
|
|
40 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.010553 0.020383 0.000031
|
|
5.690301 0.000000 0.000000 0.010553 -0.026674 -0.010636
|
|
0.000000 5.690301 0.000000 -0.022622 0.020383 0.010636
|
|
5.690301 5.690301 0.000000 -0.022622 -0.026674 -0.000031
|
|
0.000000 0.000000 5.690301 0.022622 0.026674 0.000031
|
|
5.690301 0.000000 5.690301 0.022622 -0.020383 -0.010636
|
|
0.000000 5.690301 5.690301 -0.010553 0.026674 0.010636
|
|
5.690301 5.690301 5.690301 -0.010553 -0.020383 -0.000031
|
|
0.000000 2.845151 2.845151 0.127104 -0.019535 0.060081
|
|
5.690301 2.845151 2.845151 0.127104 0.027522 0.070747
|
|
0.000000 8.535452 2.845151 -0.114026 -0.019535 -0.070747
|
|
5.690301 8.535452 2.845151 -0.114026 0.027522 -0.060081
|
|
0.000000 2.845151 8.535452 0.114026 -0.027522 0.060081
|
|
5.690301 2.845151 8.535452 0.114026 0.019535 0.070747
|
|
0.000000 8.535452 8.535452 -0.127104 -0.027522 -0.070747
|
|
5.690301 8.535452 8.535452 -0.127104 0.019535 -0.060081
|
|
2.845151 0.000000 2.845151 -0.023126 -0.102277 0.037138
|
|
8.535452 0.000000 2.845151 -0.023126 0.094290 -0.026534
|
|
2.845151 5.690301 2.845151 0.010049 -0.102277 0.026534
|
|
8.535452 5.690301 2.845151 0.010049 0.094290 -0.037138
|
|
2.845151 0.000000 8.535452 -0.010049 -0.094290 0.037138
|
|
8.535452 0.000000 8.535452 -0.010049 0.102277 -0.026534
|
|
2.845151 5.690301 8.535452 0.023126 -0.094290 0.026534
|
|
8.535452 5.690301 8.535452 0.023126 0.102277 -0.037138
|
|
2.845151 2.845151 0.000000 -0.114530 0.101429 -0.097250
|
|
8.535452 2.845151 0.000000 -0.114530 -0.095138 -0.033578
|
|
2.845151 8.535452 0.000000 0.126600 0.101429 0.033578
|
|
8.535452 8.535452 0.000000 0.126600 -0.095138 0.097250
|
|
2.845151 2.845151 5.690301 -0.126600 0.095138 -0.097250
|
|
8.535452 2.845151 5.690301 -0.126600 -0.101429 -0.033578
|
|
2.845151 8.535452 5.690301 0.114530 0.095138 0.033578
|
|
8.535452 8.535452 5.690301 0.114530 -0.101429 0.097250
|
|
2.845151 2.845151 2.845151 -0.130282 0.104834 0.099682
|
|
8.535452 2.845151 2.845151 -0.130282 -0.096647 0.034418
|
|
2.845151 8.535452 2.845151 0.116878 0.104834 -0.034418
|
|
8.535452 8.535452 2.845151 0.116878 -0.096647 -0.099682
|
|
2.845151 2.845151 8.535452 -0.116878 0.096647 0.099682
|
|
8.535452 2.845151 8.535452 -0.116878 -0.104834 0.034418
|
|
2.845151 8.535452 8.535452 0.130282 0.096647 -0.034418
|
|
8.535452 8.535452 8.535452 0.130282 -0.104834 -0.099682
|
|
2.845151 0.000000 0.000000 -0.010817 -0.103965 -0.038067
|
|
8.535452 0.000000 0.000000 -0.010817 0.097517 0.027197
|
|
2.845151 5.690301 0.000000 0.023188 -0.103965 -0.027197
|
|
8.535452 5.690301 0.000000 0.023188 0.097517 0.038067
|
|
2.845151 0.000000 5.690301 -0.023188 -0.097517 -0.038067
|
|
8.535452 0.000000 5.690301 -0.023188 0.103965 0.027197
|
|
2.845151 5.690301 5.690301 0.010817 -0.097517 -0.027197
|
|
8.535452 5.690301 5.690301 0.010817 0.103965 0.038067
|
|
0.000000 2.845151 0.000000 0.117394 -0.020893 -0.061583
|
|
5.690301 2.845151 0.000000 0.117394 0.027341 -0.072516
|
|
0.000000 8.535452 0.000000 -0.129766 -0.020893 0.072516
|
|
5.690301 8.535452 0.000000 -0.129766 0.027341 0.061583
|
|
0.000000 2.845151 5.690301 0.129766 -0.027341 -0.061583
|
|
5.690301 2.845151 5.690301 0.129766 0.020893 -0.072516
|
|
0.000000 8.535452 5.690301 -0.117394 -0.027341 0.072516
|
|
5.690301 8.535452 5.690301 -0.117394 0.020893 0.061583
|
|
0.000000 0.000000 2.845151 0.023704 0.020024 -0.000031
|
|
5.690301 0.000000 2.845151 0.023704 -0.028211 0.010902
|
|
0.000000 5.690301 2.845151 -0.010300 0.020024 -0.010902
|
|
5.690301 5.690301 2.845151 -0.010300 -0.028211 0.000031
|
|
0.000000 0.000000 8.535452 0.010300 0.028211 -0.000031
|
|
5.690301 0.000000 8.535452 0.010300 -0.020024 0.010902
|
|
0.000000 5.690301 8.535452 -0.023704 0.028211 -0.010902
|
|
5.690301 5.690301 8.535452 -0.023704 -0.020024 0.000031
|
|
|
|
41 f = 5.019508 THz 31.538502 2PiTHz 167.432773 cm-1 20.759026 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.054216 -0.080854 -0.000441
|
|
5.690301 0.000000 0.000000 0.054216 -0.105804 0.073782
|
|
0.000000 5.690301 0.000000 0.116874 -0.080854 -0.073782
|
|
5.690301 5.690301 0.000000 0.116874 -0.105804 0.000441
|
|
0.000000 0.000000 5.690301 -0.116874 0.105804 -0.000441
|
|
5.690301 0.000000 5.690301 -0.116874 0.080854 0.073782
|
|
0.000000 5.690301 5.690301 -0.054216 0.105804 -0.073782
|
|
5.690301 5.690301 5.690301 -0.054216 0.080854 0.000441
|
|
0.000000 2.845151 2.845151 -0.032832 0.040303 0.116646
|
|
5.690301 2.845151 2.845151 -0.032832 0.065253 0.042423
|
|
0.000000 8.535452 2.845151 0.004263 0.040303 -0.042423
|
|
5.690301 8.535452 2.845151 0.004263 0.065253 -0.116646
|
|
0.000000 2.845151 8.535452 -0.004263 -0.065253 0.116646
|
|
5.690301 2.845151 8.535452 -0.004263 -0.040303 0.042423
|
|
0.000000 8.535452 8.535452 0.032832 -0.065253 -0.042423
|
|
5.690301 8.535452 8.535452 0.032832 -0.040303 -0.116646
|
|
2.845151 0.000000 2.845151 0.045614 -0.038738 -0.063771
|
|
8.535452 0.000000 2.845151 0.045614 -0.066819 -0.009571
|
|
2.845151 5.690301 2.845151 -0.017044 -0.038738 0.009571
|
|
8.535452 5.690301 2.845151 -0.017044 -0.066819 0.063771
|
|
2.845151 0.000000 8.535452 0.017044 0.066819 -0.063771
|
|
8.535452 0.000000 8.535452 0.017044 0.038738 -0.009571
|
|
2.845151 5.690301 8.535452 -0.045614 0.066819 0.009571
|
|
8.535452 5.690301 8.535452 -0.045614 0.038738 0.063771
|
|
2.845151 2.845151 0.000000 -0.066997 0.079289 -0.052435
|
|
8.535452 2.845151 0.000000 -0.066997 0.107370 -0.106635
|
|
2.845151 8.535452 0.000000 -0.104092 0.079289 0.106635
|
|
8.535452 8.535452 0.000000 -0.104092 0.107370 0.052435
|
|
2.845151 2.845151 5.690301 0.104092 -0.107370 -0.052435
|
|
8.535452 2.845151 5.690301 0.104092 -0.079289 -0.106635
|
|
2.845151 8.535452 5.690301 0.066997 -0.107370 0.106635
|
|
8.535452 8.535452 5.690301 0.066997 -0.079289 0.052435
|
|
2.845151 2.845151 2.845151 0.033653 0.039707 0.053746
|
|
8.535452 2.845151 2.845151 0.033653 0.068489 0.109301
|
|
2.845151 8.535452 2.845151 -0.004369 0.039707 -0.109301
|
|
8.535452 8.535452 2.845151 -0.004369 0.068489 -0.053746
|
|
2.845151 2.845151 8.535452 0.004369 -0.068489 0.053746
|
|
8.535452 2.845151 8.535452 0.004369 -0.039707 0.109301
|
|
2.845151 8.535452 8.535452 -0.033653 -0.068489 -0.109301
|
|
8.535452 8.535452 8.535452 -0.033653 -0.039707 -0.053746
|
|
2.845151 0.000000 0.000000 -0.055571 -0.081272 0.065365
|
|
8.535452 0.000000 0.000000 -0.055571 -0.110055 0.009810
|
|
2.845151 5.690301 0.000000 -0.119796 -0.081272 -0.009810
|
|
8.535452 5.690301 0.000000 -0.119796 -0.110055 -0.065365
|
|
2.845151 0.000000 5.690301 0.119796 0.110055 0.065365
|
|
8.535452 0.000000 5.690301 0.119796 0.081272 0.009810
|
|
2.845151 5.690301 5.690301 0.055571 0.110055 -0.009810
|
|
8.535452 5.690301 5.690301 0.055571 0.081272 -0.065365
|
|
0.000000 2.845151 0.000000 0.068673 0.082876 -0.119563
|
|
5.690301 2.845151 0.000000 0.068673 0.108450 -0.043484
|
|
0.000000 8.535452 0.000000 0.106695 0.082876 0.043484
|
|
5.690301 8.535452 0.000000 0.106695 0.108450 0.119563
|
|
0.000000 2.845151 5.690301 -0.106695 -0.108450 -0.119563
|
|
5.690301 2.845151 5.690301 -0.106695 -0.082876 -0.043484
|
|
0.000000 8.535452 5.690301 -0.068673 -0.108450 0.043484
|
|
5.690301 8.535452 5.690301 -0.068673 -0.082876 0.119563
|
|
0.000000 0.000000 2.845151 -0.046754 -0.041311 0.000452
|
|
5.690301 0.000000 2.845151 -0.046754 -0.066885 -0.075627
|
|
0.000000 5.690301 2.845151 0.017470 -0.041311 0.075627
|
|
5.690301 5.690301 2.845151 0.017470 -0.066885 -0.000452
|
|
0.000000 0.000000 8.535452 -0.017470 0.066885 0.000452
|
|
5.690301 0.000000 8.535452 -0.017470 0.041311 -0.075627
|
|
0.000000 5.690301 8.535452 0.046754 0.066885 0.075627
|
|
5.690301 5.690301 8.535452 0.046754 0.041311 -0.000452
|
|
|
|
42 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.111908 -0.021717 -0.002340
|
|
5.690301 0.000000 0.000000 -0.111908 0.021717 0.002340
|
|
0.000000 5.690301 0.000000 0.111908 -0.021717 0.002340
|
|
5.690301 5.690301 0.000000 0.111908 0.021717 -0.002340
|
|
0.000000 0.000000 5.690301 0.111908 0.021717 -0.002340
|
|
5.690301 0.000000 5.690301 0.111908 -0.021717 0.002340
|
|
0.000000 5.690301 5.690301 -0.111908 0.021717 0.002340
|
|
5.690301 5.690301 5.690301 -0.111908 -0.021717 -0.002340
|
|
0.000000 2.845151 2.845151 -0.167697 -0.091905 -0.047018
|
|
5.690301 2.845151 2.845151 -0.167697 0.091905 0.047018
|
|
0.000000 8.535452 2.845151 0.167697 -0.091905 0.047018
|
|
5.690301 8.535452 2.845151 0.167697 0.091905 -0.047018
|
|
0.000000 2.845151 8.535452 0.167697 0.091905 -0.047018
|
|
5.690301 2.845151 8.535452 0.167697 -0.091905 0.047018
|
|
0.000000 8.535452 8.535452 -0.167697 0.091905 0.047018
|
|
5.690301 8.535452 8.535452 -0.167697 -0.091905 -0.047018
|
|
2.845151 0.000000 2.845151 0.048446 -0.042341 0.051322
|
|
8.535452 0.000000 2.845151 0.048446 0.042341 -0.051322
|
|
2.845151 5.690301 2.845151 -0.048446 -0.042341 -0.051322
|
|
8.535452 5.690301 2.845151 -0.048446 0.042341 0.051322
|
|
2.845151 0.000000 8.535452 -0.048446 0.042341 0.051322
|
|
8.535452 0.000000 8.535452 -0.048446 -0.042341 -0.051322
|
|
2.845151 5.690301 8.535452 0.048446 0.042341 -0.051322
|
|
8.535452 5.690301 8.535452 0.048446 -0.042341 0.051322
|
|
2.845151 2.845151 0.000000 0.077785 0.051247 0.010052
|
|
8.535452 2.845151 0.000000 0.077785 -0.051247 -0.010052
|
|
2.845151 8.535452 0.000000 -0.077785 0.051247 -0.010052
|
|
8.535452 8.535452 0.000000 -0.077785 -0.051247 0.010052
|
|
2.845151 2.845151 5.690301 -0.077785 -0.051247 0.010052
|
|
8.535452 2.845151 5.690301 -0.077785 0.051247 -0.010052
|
|
2.845151 8.535452 5.690301 0.077785 -0.051247 -0.010052
|
|
8.535452 8.535452 5.690301 0.077785 0.051247 0.010052
|
|
2.845151 2.845151 2.845151 0.155198 0.039185 -0.009303
|
|
8.535452 2.845151 2.845151 0.155198 -0.039185 0.009303
|
|
2.845151 8.535452 2.845151 -0.155198 0.039185 0.009303
|
|
8.535452 8.535452 2.845151 -0.155198 -0.039185 -0.009303
|
|
2.845151 2.845151 8.535452 -0.155198 -0.039185 -0.009303
|
|
8.535452 2.845151 8.535452 -0.155198 0.039185 0.009303
|
|
2.845151 8.535452 8.535452 0.155198 -0.039185 0.009303
|
|
8.535452 8.535452 8.535452 0.155198 0.039185 -0.009303
|
|
2.845151 0.000000 0.000000 0.103567 -0.047427 -0.047497
|
|
8.535452 0.000000 0.000000 0.103567 0.047427 0.047497
|
|
2.845151 5.690301 0.000000 -0.103567 -0.047427 0.047497
|
|
8.535452 5.690301 0.000000 -0.103567 0.047427 -0.047497
|
|
2.845151 0.000000 5.690301 -0.103567 0.047427 -0.047497
|
|
8.535452 0.000000 5.690301 -0.103567 -0.047427 0.047497
|
|
2.845151 5.690301 5.690301 0.103567 0.047427 0.047497
|
|
8.535452 5.690301 5.690301 0.103567 -0.047427 -0.047497
|
|
0.000000 2.845151 0.000000 -0.071987 0.020099 0.043513
|
|
5.690301 2.845151 0.000000 -0.071987 -0.020099 -0.043513
|
|
0.000000 8.535452 0.000000 0.071987 0.020099 -0.043513
|
|
5.690301 8.535452 0.000000 0.071987 -0.020099 0.043513
|
|
0.000000 2.845151 5.690301 0.071987 -0.020099 0.043513
|
|
5.690301 2.845151 5.690301 0.071987 0.020099 -0.043513
|
|
0.000000 8.535452 5.690301 -0.071987 -0.020099 -0.043513
|
|
5.690301 8.535452 5.690301 -0.071987 0.020099 0.043513
|
|
0.000000 0.000000 2.845151 -0.044835 0.085055 0.002165
|
|
5.690301 0.000000 2.845151 -0.044835 -0.085055 -0.002165
|
|
0.000000 5.690301 2.845151 0.044835 0.085055 -0.002165
|
|
5.690301 5.690301 2.845151 0.044835 -0.085055 0.002165
|
|
0.000000 0.000000 8.535452 0.044835 -0.085055 0.002165
|
|
5.690301 0.000000 8.535452 0.044835 0.085055 -0.002165
|
|
0.000000 5.690301 8.535452 -0.044835 -0.085055 -0.002165
|
|
5.690301 5.690301 8.535452 -0.044835 0.085055 0.002165
|
|
|
|
43 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.108921 0.040983 -0.012697
|
|
5.690301 0.000000 0.000000 -0.108921 -0.040983 0.012697
|
|
0.000000 5.690301 0.000000 0.108921 0.040983 0.012697
|
|
5.690301 5.690301 0.000000 0.108921 -0.040983 -0.012697
|
|
0.000000 0.000000 5.690301 0.108921 -0.040983 -0.012697
|
|
5.690301 0.000000 5.690301 0.108921 0.040983 0.012697
|
|
0.000000 5.690301 5.690301 -0.108921 -0.040983 0.012697
|
|
5.690301 5.690301 5.690301 -0.108921 0.040983 -0.012697
|
|
0.000000 2.845151 2.845151 -0.004237 0.093659 0.062865
|
|
5.690301 2.845151 2.845151 -0.004237 -0.093659 -0.062865
|
|
0.000000 8.535452 2.845151 0.004237 0.093659 -0.062865
|
|
5.690301 8.535452 2.845151 0.004237 -0.093659 0.062865
|
|
0.000000 2.845151 8.535452 0.004237 -0.093659 0.062865
|
|
5.690301 2.845151 8.535452 0.004237 0.093659 -0.062865
|
|
0.000000 8.535452 8.535452 -0.004237 -0.093659 -0.062865
|
|
5.690301 8.535452 8.535452 -0.004237 0.093659 0.062865
|
|
2.845151 0.000000 2.845151 -0.068338 0.053457 0.050313
|
|
8.535452 0.000000 2.845151 -0.068338 -0.053457 -0.050313
|
|
2.845151 5.690301 2.845151 0.068338 0.053457 -0.050313
|
|
8.535452 5.690301 2.845151 0.068338 -0.053457 0.050313
|
|
2.845151 0.000000 8.535452 0.068338 -0.053457 0.050313
|
|
8.535452 0.000000 8.535452 0.068338 0.053457 -0.050313
|
|
2.845151 5.690301 8.535452 -0.068338 -0.053457 -0.050313
|
|
8.535452 5.690301 8.535452 -0.068338 0.053457 0.050313
|
|
2.845151 2.845151 0.000000 0.116427 -0.130561 0.014983
|
|
8.535452 2.845151 0.000000 0.116427 0.130561 -0.014983
|
|
2.845151 8.535452 0.000000 -0.116427 -0.130561 -0.014983
|
|
8.535452 8.535452 0.000000 -0.116427 0.130561 0.014983
|
|
2.845151 2.845151 5.690301 -0.116427 0.130561 0.014983
|
|
8.535452 2.845151 5.690301 -0.116427 -0.130561 -0.014983
|
|
2.845151 8.535452 5.690301 0.116427 0.130561 -0.014983
|
|
8.535452 8.535452 5.690301 0.116427 -0.130561 0.014983
|
|
2.845151 2.845151 2.845151 0.003921 -0.049473 -0.013866
|
|
8.535452 2.845151 2.845151 0.003921 0.049473 0.013866
|
|
2.845151 8.535452 2.845151 -0.003921 -0.049473 0.013866
|
|
8.535452 8.535452 2.845151 -0.003921 0.049473 -0.013866
|
|
2.845151 2.845151 8.535452 -0.003921 0.049473 -0.013866
|
|
8.535452 2.845151 8.535452 -0.003921 -0.049473 0.013866
|
|
2.845151 8.535452 8.535452 0.003921 0.049473 0.013866
|
|
8.535452 8.535452 8.535452 0.003921 -0.049473 -0.013866
|
|
2.845151 0.000000 0.000000 0.100802 0.120830 -0.046563
|
|
8.535452 0.000000 0.000000 0.100802 -0.120830 0.046563
|
|
2.845151 5.690301 0.000000 -0.100802 0.120830 0.046563
|
|
8.535452 5.690301 0.000000 -0.100802 -0.120830 -0.046563
|
|
2.845151 0.000000 5.690301 -0.100802 -0.120830 -0.046563
|
|
8.535452 0.000000 5.690301 -0.100802 0.120830 0.046563
|
|
2.845151 5.690301 5.690301 0.100802 -0.120830 0.046563
|
|
8.535452 5.690301 5.690301 0.100802 0.120830 -0.046563
|
|
0.000000 2.845151 0.000000 -0.107749 -0.037928 -0.058179
|
|
5.690301 2.845151 0.000000 -0.107749 0.037928 0.058179
|
|
0.000000 8.535452 0.000000 0.107749 -0.037928 0.058179
|
|
5.690301 8.535452 0.000000 0.107749 0.037928 -0.058179
|
|
0.000000 2.845151 5.690301 0.107749 0.037928 -0.058179
|
|
5.690301 2.845151 5.690301 0.107749 -0.037928 0.058179
|
|
0.000000 8.535452 5.690301 -0.107749 0.037928 0.058179
|
|
5.690301 8.535452 5.690301 -0.107749 -0.037928 -0.058179
|
|
0.000000 0.000000 2.845151 0.063244 -0.086678 0.011751
|
|
5.690301 0.000000 2.845151 0.063244 0.086678 -0.011751
|
|
0.000000 5.690301 2.845151 -0.063244 -0.086678 -0.011751
|
|
5.690301 5.690301 2.845151 -0.063244 0.086678 0.011751
|
|
0.000000 0.000000 8.535452 -0.063244 0.086678 0.011751
|
|
5.690301 0.000000 8.535452 -0.063244 -0.086678 -0.011751
|
|
0.000000 5.690301 8.535452 0.063244 0.086678 -0.011751
|
|
5.690301 5.690301 8.535452 0.063244 -0.086678 0.011751
|
|
|
|
44 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.028893 0.038830 -0.033420
|
|
5.690301 0.000000 0.000000 -0.028893 -0.038830 0.033420
|
|
0.000000 5.690301 0.000000 0.028893 0.038830 0.033420
|
|
5.690301 5.690301 0.000000 0.028893 -0.038830 -0.033420
|
|
0.000000 0.000000 5.690301 0.028893 -0.038830 -0.033420
|
|
5.690301 0.000000 5.690301 0.028893 0.038830 0.033420
|
|
0.000000 5.690301 5.690301 -0.028893 -0.038830 0.033420
|
|
5.690301 5.690301 5.690301 -0.028893 0.038830 -0.033420
|
|
0.000000 2.845151 2.845151 -0.044192 -0.075716 0.084169
|
|
5.690301 2.845151 2.845151 -0.044192 0.075716 -0.084169
|
|
0.000000 8.535452 2.845151 0.044192 -0.075716 -0.084169
|
|
5.690301 8.535452 2.845151 0.044192 0.075716 0.084169
|
|
0.000000 2.845151 8.535452 0.044192 0.075716 0.084169
|
|
5.690301 2.845151 8.535452 0.044192 -0.075716 -0.084169
|
|
0.000000 8.535452 8.535452 -0.044192 0.075716 -0.084169
|
|
5.690301 8.535452 8.535452 -0.044192 -0.075716 0.084169
|
|
2.845151 0.000000 2.845151 -0.175727 0.017695 -0.095916
|
|
8.535452 0.000000 2.845151 -0.175727 -0.017695 0.095916
|
|
2.845151 5.690301 2.845151 0.175727 0.017695 0.095916
|
|
8.535452 5.690301 2.845151 0.175727 -0.017695 -0.095916
|
|
2.845151 0.000000 8.535452 0.175727 -0.017695 -0.095916
|
|
8.535452 0.000000 8.535452 0.175727 0.017695 0.095916
|
|
2.845151 5.690301 8.535452 -0.175727 -0.017695 0.095916
|
|
8.535452 5.690301 8.535452 -0.175727 0.017695 -0.095916
|
|
2.845151 2.845151 0.000000 -0.018351 0.065787 -0.063594
|
|
8.535452 2.845151 0.000000 -0.018351 -0.065787 0.063594
|
|
2.845151 8.535452 0.000000 0.018351 0.065787 0.063594
|
|
8.535452 8.535452 0.000000 0.018351 -0.065787 -0.063594
|
|
2.845151 2.845151 5.690301 0.018351 -0.065787 -0.063594
|
|
8.535452 2.845151 5.690301 0.018351 0.065787 0.063594
|
|
2.845151 8.535452 5.690301 -0.018351 -0.065787 0.063594
|
|
8.535452 8.535452 5.690301 -0.018351 0.065787 -0.063594
|
|
2.845151 2.845151 2.845151 0.040898 -0.016376 0.058854
|
|
8.535452 2.845151 2.845151 0.040898 0.016376 -0.058854
|
|
2.845151 8.535452 2.845151 -0.040898 -0.016376 -0.058854
|
|
8.535452 8.535452 2.845151 -0.040898 0.016376 0.058854
|
|
2.845151 2.845151 8.535452 -0.040898 0.016376 0.058854
|
|
8.535452 2.845151 8.535452 -0.040898 -0.016376 -0.058854
|
|
2.845151 8.535452 8.535452 0.040898 0.016376 -0.058854
|
|
8.535452 8.535452 8.535452 0.040898 -0.016376 0.058854
|
|
2.845151 0.000000 0.000000 0.026739 -0.060883 0.088767
|
|
8.535452 0.000000 0.000000 0.026739 0.060883 -0.088767
|
|
2.845151 5.690301 0.000000 -0.026739 -0.060883 -0.088767
|
|
8.535452 5.690301 0.000000 -0.026739 0.060883 0.088767
|
|
2.845151 0.000000 5.690301 -0.026739 0.060883 0.088767
|
|
8.535452 0.000000 5.690301 -0.026739 -0.060883 -0.088767
|
|
2.845151 5.690301 5.690301 0.026739 0.060883 -0.088767
|
|
8.535452 5.690301 5.690301 0.026739 -0.060883 0.088767
|
|
0.000000 2.845151 0.000000 0.016983 -0.035936 -0.077895
|
|
5.690301 2.845151 0.000000 0.016983 0.035936 0.077895
|
|
0.000000 8.535452 0.000000 -0.016983 -0.035936 0.077895
|
|
5.690301 8.535452 0.000000 -0.016983 0.035936 -0.077895
|
|
0.000000 2.845151 5.690301 -0.016983 0.035936 -0.077895
|
|
5.690301 2.845151 5.690301 -0.016983 -0.035936 0.077895
|
|
0.000000 8.535452 5.690301 0.016983 0.035936 0.077895
|
|
5.690301 8.535452 5.690301 0.016983 -0.035936 -0.077895
|
|
0.000000 0.000000 2.845151 0.162629 0.070073 0.030929
|
|
5.690301 0.000000 2.845151 0.162629 -0.070073 -0.030929
|
|
0.000000 5.690301 2.845151 -0.162629 0.070073 -0.030929
|
|
5.690301 5.690301 2.845151 -0.162629 -0.070073 0.030929
|
|
0.000000 0.000000 8.535452 -0.162629 -0.070073 0.030929
|
|
5.690301 0.000000 8.535452 -0.162629 0.070073 -0.030929
|
|
0.000000 5.690301 8.535452 0.162629 -0.070073 -0.030929
|
|
5.690301 5.690301 8.535452 0.162629 0.070073 0.030929
|
|
|
|
45 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.004188 0.165455 0.041773
|
|
5.690301 0.000000 0.000000 0.004188 -0.165455 -0.041773
|
|
0.000000 5.690301 0.000000 -0.004188 0.165455 -0.041773
|
|
5.690301 5.690301 0.000000 -0.004188 -0.165455 0.041773
|
|
0.000000 0.000000 5.690301 -0.004188 -0.165455 0.041773
|
|
5.690301 0.000000 5.690301 -0.004188 0.165455 -0.041773
|
|
0.000000 5.690301 5.690301 0.004188 -0.165455 -0.041773
|
|
5.690301 5.690301 5.690301 0.004188 0.165455 0.041773
|
|
0.000000 2.845151 2.845151 -0.049687 0.014077 0.077862
|
|
5.690301 2.845151 2.845151 -0.049687 -0.014077 -0.077862
|
|
0.000000 8.535452 2.845151 0.049687 0.014077 -0.077862
|
|
5.690301 8.535452 2.845151 0.049687 -0.014077 0.077862
|
|
0.000000 2.845151 8.535452 0.049687 -0.014077 0.077862
|
|
5.690301 2.845151 8.535452 0.049687 0.014077 -0.077862
|
|
0.000000 8.535452 8.535452 -0.049687 -0.014077 -0.077862
|
|
5.690301 8.535452 8.535452 -0.049687 0.014077 0.077862
|
|
2.845151 0.000000 2.845151 0.136640 0.037622 -0.092916
|
|
8.535452 0.000000 2.845151 0.136640 -0.037622 0.092916
|
|
2.845151 5.690301 2.845151 -0.136640 0.037622 0.092916
|
|
8.535452 5.690301 2.845151 -0.136640 -0.037622 -0.092916
|
|
2.845151 0.000000 8.535452 -0.136640 -0.037622 -0.092916
|
|
8.535452 0.000000 8.535452 -0.136640 0.037622 0.092916
|
|
2.845151 5.690301 8.535452 0.136640 -0.037622 0.092916
|
|
8.535452 5.690301 8.535452 0.136640 0.037622 -0.092916
|
|
2.845151 2.845151 0.000000 0.006904 0.004837 -0.025960
|
|
8.535452 2.845151 0.000000 0.006904 -0.004837 0.025960
|
|
2.845151 8.535452 0.000000 -0.006904 0.004837 0.025960
|
|
8.535452 8.535452 0.000000 -0.006904 -0.004837 -0.025960
|
|
2.845151 2.845151 5.690301 -0.006904 -0.004837 -0.025960
|
|
8.535452 2.845151 5.690301 -0.006904 0.004837 0.025960
|
|
2.845151 8.535452 5.690301 0.006904 -0.004837 0.025960
|
|
8.535452 8.535452 5.690301 0.006904 0.004837 -0.025960
|
|
2.845151 2.845151 2.845151 0.045983 -0.034818 0.024026
|
|
8.535452 2.845151 2.845151 0.045983 0.034818 -0.024026
|
|
2.845151 8.535452 2.845151 -0.045983 -0.034818 -0.024026
|
|
8.535452 8.535452 2.845151 -0.045983 0.034818 0.024026
|
|
2.845151 2.845151 8.535452 -0.045983 0.034818 0.024026
|
|
8.535452 2.845151 8.535452 -0.045983 -0.034818 -0.024026
|
|
2.845151 8.535452 8.535452 0.045983 0.034818 -0.024026
|
|
8.535452 8.535452 8.535452 0.045983 -0.034818 0.024026
|
|
2.845151 0.000000 0.000000 -0.003876 -0.004477 0.085990
|
|
8.535452 0.000000 0.000000 -0.003876 0.004477 -0.085990
|
|
2.845151 5.690301 0.000000 0.003876 -0.004477 -0.085990
|
|
8.535452 5.690301 0.000000 0.003876 0.004477 0.085990
|
|
2.845151 0.000000 5.690301 0.003876 0.004477 0.085990
|
|
8.535452 0.000000 5.690301 0.003876 -0.004477 -0.085990
|
|
2.845151 5.690301 5.690301 -0.003876 0.004477 -0.085990
|
|
8.535452 5.690301 5.690301 -0.003876 -0.004477 0.085990
|
|
0.000000 2.845151 0.000000 -0.006389 -0.153123 -0.072058
|
|
5.690301 2.845151 0.000000 -0.006389 0.153123 0.072058
|
|
0.000000 8.535452 0.000000 0.006389 -0.153123 0.072058
|
|
5.690301 8.535452 0.000000 0.006389 0.153123 -0.072058
|
|
0.000000 2.845151 5.690301 0.006389 0.153123 -0.072058
|
|
5.690301 2.845151 5.690301 0.006389 -0.153123 0.072058
|
|
0.000000 8.535452 5.690301 -0.006389 0.153123 0.072058
|
|
5.690301 8.535452 5.690301 -0.006389 -0.153123 -0.072058
|
|
0.000000 0.000000 2.845151 -0.126455 -0.013028 -0.038659
|
|
5.690301 0.000000 2.845151 -0.126455 0.013028 0.038659
|
|
0.000000 5.690301 2.845151 0.126455 -0.013028 0.038659
|
|
5.690301 5.690301 2.845151 0.126455 0.013028 -0.038659
|
|
0.000000 0.000000 8.535452 0.126455 0.013028 -0.038659
|
|
5.690301 0.000000 8.535452 0.126455 -0.013028 0.038659
|
|
0.000000 5.690301 8.535452 -0.126455 0.013028 0.038659
|
|
5.690301 5.690301 8.535452 -0.126455 -0.013028 -0.038659
|
|
|
|
46 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.022524 0.092732 -0.003584
|
|
5.690301 0.000000 0.000000 -0.022524 -0.092732 0.003584
|
|
0.000000 5.690301 0.000000 0.022524 0.092732 0.003584
|
|
5.690301 5.690301 0.000000 0.022524 -0.092732 -0.003584
|
|
0.000000 0.000000 5.690301 0.022524 -0.092732 -0.003584
|
|
5.690301 0.000000 5.690301 0.022524 0.092732 0.003584
|
|
0.000000 5.690301 5.690301 -0.022524 -0.092732 0.003584
|
|
5.690301 5.690301 5.690301 -0.022524 0.092732 -0.003584
|
|
0.000000 2.845151 2.845151 0.074099 -0.060459 -0.084835
|
|
5.690301 2.845151 2.845151 0.074099 0.060459 0.084835
|
|
0.000000 8.535452 2.845151 -0.074099 -0.060459 0.084835
|
|
5.690301 8.535452 2.845151 -0.074099 0.060459 -0.084835
|
|
0.000000 2.845151 8.535452 -0.074099 0.060459 -0.084835
|
|
5.690301 2.845151 8.535452 -0.074099 -0.060459 0.084835
|
|
0.000000 8.535452 8.535452 0.074099 0.060459 0.084835
|
|
5.690301 8.535452 8.535452 0.074099 -0.060459 -0.084835
|
|
2.845151 0.000000 2.845151 -0.006665 0.139323 0.113807
|
|
8.535452 0.000000 2.845151 -0.006665 -0.139323 -0.113807
|
|
2.845151 5.690301 2.845151 0.006665 0.139323 -0.113807
|
|
8.535452 5.690301 2.845151 0.006665 -0.139323 0.113807
|
|
2.845151 0.000000 8.535452 0.006665 -0.139323 0.113807
|
|
8.535452 0.000000 8.535452 0.006665 0.139323 -0.113807
|
|
2.845151 5.690301 8.535452 -0.006665 -0.139323 -0.113807
|
|
8.535452 5.690301 8.535452 -0.006665 0.139323 0.113807
|
|
2.845151 2.845151 0.000000 0.004561 0.061443 -0.075271
|
|
8.535452 2.845151 0.000000 0.004561 -0.061443 0.075271
|
|
2.845151 8.535452 0.000000 -0.004561 0.061443 0.075271
|
|
8.535452 8.535452 0.000000 -0.004561 -0.061443 -0.075271
|
|
2.845151 2.845151 5.690301 -0.004561 -0.061443 -0.075271
|
|
8.535452 2.845151 5.690301 -0.004561 0.061443 0.075271
|
|
2.845151 8.535452 5.690301 0.004561 -0.061443 0.075271
|
|
8.535452 8.535452 5.690301 0.004561 0.061443 -0.075271
|
|
2.845151 2.845151 2.845151 -0.068576 -0.128939 0.069660
|
|
8.535452 2.845151 2.845151 -0.068576 0.128939 -0.069660
|
|
2.845151 8.535452 2.845151 0.068576 -0.128939 -0.069660
|
|
8.535452 8.535452 2.845151 0.068576 0.128939 0.069660
|
|
2.845151 2.845151 8.535452 0.068576 0.128939 0.069660
|
|
8.535452 2.845151 8.535452 0.068576 -0.128939 -0.069660
|
|
2.845151 8.535452 8.535452 -0.068576 0.128939 -0.069660
|
|
8.535452 8.535452 8.535452 -0.068576 -0.128939 0.069660
|
|
2.845151 0.000000 0.000000 0.020845 -0.056864 -0.105324
|
|
8.535452 0.000000 0.000000 0.020845 0.056864 0.105324
|
|
2.845151 5.690301 0.000000 -0.020845 -0.056864 0.105324
|
|
8.535452 5.690301 0.000000 -0.020845 0.056864 -0.105324
|
|
2.845151 0.000000 5.690301 -0.020845 0.056864 -0.105324
|
|
8.535452 0.000000 5.690301 -0.020845 -0.056864 0.105324
|
|
2.845151 5.690301 5.690301 0.020845 0.056864 0.105324
|
|
8.535452 5.690301 5.690301 0.020845 -0.056864 -0.105324
|
|
0.000000 2.845151 0.000000 -0.004221 -0.085821 0.078512
|
|
5.690301 2.845151 0.000000 -0.004221 0.085821 -0.078512
|
|
0.000000 8.535452 0.000000 0.004221 -0.085821 -0.078512
|
|
5.690301 8.535452 0.000000 0.004221 0.085821 0.078512
|
|
0.000000 2.845151 5.690301 0.004221 0.085821 0.078512
|
|
5.690301 2.845151 5.690301 0.004221 -0.085821 -0.078512
|
|
0.000000 8.535452 5.690301 -0.004221 0.085821 -0.078512
|
|
5.690301 8.535452 5.690301 -0.004221 -0.085821 0.078512
|
|
0.000000 0.000000 2.845151 0.006168 0.055953 0.003317
|
|
5.690301 0.000000 2.845151 0.006168 -0.055953 -0.003317
|
|
0.000000 5.690301 2.845151 -0.006168 0.055953 -0.003317
|
|
5.690301 5.690301 2.845151 -0.006168 -0.055953 0.003317
|
|
0.000000 0.000000 8.535452 -0.006168 -0.055953 0.003317
|
|
5.690301 0.000000 8.535452 -0.006168 0.055953 -0.003317
|
|
0.000000 5.690301 8.535452 0.006168 -0.055953 -0.003317
|
|
5.690301 5.690301 8.535452 0.006168 0.055953 0.003317
|
|
|
|
47 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.132706 0.012339 -0.022839
|
|
5.690301 0.000000 0.000000 -0.132706 -0.012339 0.022839
|
|
0.000000 5.690301 0.000000 0.132706 0.012339 0.022839
|
|
5.690301 5.690301 0.000000 0.132706 -0.012339 -0.022839
|
|
0.000000 0.000000 5.690301 0.132706 -0.012339 -0.022839
|
|
5.690301 0.000000 5.690301 0.132706 0.012339 0.022839
|
|
0.000000 5.690301 5.690301 -0.132706 -0.012339 0.022839
|
|
5.690301 5.690301 5.690301 -0.132706 0.012339 -0.022839
|
|
0.000000 2.845151 2.845151 0.139596 0.041869 -0.005323
|
|
5.690301 2.845151 2.845151 0.139596 -0.041869 0.005323
|
|
0.000000 8.535452 2.845151 -0.139596 0.041869 0.005323
|
|
5.690301 8.535452 2.845151 -0.139596 -0.041869 -0.005323
|
|
0.000000 2.845151 8.535452 -0.139596 -0.041869 -0.005323
|
|
5.690301 2.845151 8.535452 -0.139596 0.041869 0.005323
|
|
0.000000 8.535452 8.535452 0.139596 -0.041869 0.005323
|
|
5.690301 8.535452 8.535452 0.139596 0.041869 -0.005323
|
|
2.845151 0.000000 2.845151 0.029785 -0.100267 -0.051699
|
|
8.535452 0.000000 2.845151 0.029785 0.100267 0.051699
|
|
2.845151 5.690301 2.845151 -0.029785 -0.100267 0.051699
|
|
8.535452 5.690301 2.845151 -0.029785 0.100267 -0.051699
|
|
2.845151 0.000000 8.535452 -0.029785 0.100267 -0.051699
|
|
8.535452 0.000000 8.535452 -0.029785 -0.100267 0.051699
|
|
2.845151 5.690301 8.535452 0.029785 0.100267 0.051699
|
|
8.535452 5.690301 8.535452 0.029785 -0.100267 -0.051699
|
|
2.845151 2.845151 0.000000 0.050677 0.107223 -0.010005
|
|
8.535452 2.845151 0.000000 0.050677 -0.107223 0.010005
|
|
2.845151 8.535452 0.000000 -0.050677 0.107223 0.010005
|
|
8.535452 8.535452 0.000000 -0.050677 -0.107223 -0.010005
|
|
2.845151 2.845151 5.690301 -0.050677 -0.107223 -0.010005
|
|
8.535452 2.845151 5.690301 -0.050677 0.107223 0.010005
|
|
2.845151 8.535452 5.690301 0.050677 -0.107223 0.010005
|
|
8.535452 8.535452 5.690301 0.050677 0.107223 -0.010005
|
|
2.845151 2.845151 2.845151 -0.129191 0.092793 0.009259
|
|
8.535452 2.845151 2.845151 -0.129191 -0.092793 -0.009259
|
|
2.845151 8.535452 2.845151 0.129191 0.092793 -0.009259
|
|
8.535452 8.535452 2.845151 0.129191 -0.092793 0.009259
|
|
2.845151 2.845151 8.535452 0.129191 -0.092793 0.009259
|
|
8.535452 2.845151 8.535452 0.129191 0.092793 -0.009259
|
|
2.845151 8.535452 8.535452 -0.129191 -0.092793 -0.009259
|
|
8.535452 8.535452 8.535452 -0.129191 0.092793 0.009259
|
|
2.845151 0.000000 0.000000 0.122815 -0.099231 0.047845
|
|
8.535452 0.000000 0.000000 0.122815 0.099231 -0.047845
|
|
2.845151 5.690301 0.000000 -0.122815 -0.099231 -0.047845
|
|
8.535452 5.690301 0.000000 -0.122815 0.099231 0.047845
|
|
2.845151 0.000000 5.690301 -0.122815 0.099231 0.047845
|
|
8.535452 0.000000 5.690301 -0.122815 -0.099231 -0.047845
|
|
2.845151 5.690301 5.690301 0.122815 0.099231 -0.047845
|
|
8.535452 5.690301 5.690301 0.122815 -0.099231 0.047845
|
|
0.000000 2.845151 0.000000 -0.046900 -0.011419 0.004926
|
|
5.690301 2.845151 0.000000 -0.046900 0.011419 -0.004926
|
|
0.000000 8.535452 0.000000 0.046900 -0.011419 -0.004926
|
|
5.690301 8.535452 0.000000 0.046900 0.011419 0.004926
|
|
0.000000 2.845151 5.690301 0.046900 0.011419 0.004926
|
|
5.690301 2.845151 5.690301 0.046900 -0.011419 -0.004926
|
|
0.000000 8.535452 5.690301 -0.046900 0.011419 -0.004926
|
|
5.690301 8.535452 5.690301 -0.046900 -0.011419 0.004926
|
|
0.000000 0.000000 2.845151 -0.027565 -0.038749 0.021137
|
|
5.690301 0.000000 2.845151 -0.027565 0.038749 -0.021137
|
|
0.000000 5.690301 2.845151 0.027565 -0.038749 -0.021137
|
|
5.690301 5.690301 2.845151 0.027565 0.038749 0.021137
|
|
0.000000 0.000000 8.535452 0.027565 0.038749 0.021137
|
|
5.690301 0.000000 8.535452 0.027565 -0.038749 -0.021137
|
|
0.000000 5.690301 8.535452 -0.027565 0.038749 -0.021137
|
|
5.690301 5.690301 8.535452 -0.027565 -0.038749 0.021137
|
|
|
|
48 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.039634 -0.041089 -0.096715
|
|
5.690301 0.000000 0.000000 0.039634 0.041089 0.096715
|
|
0.000000 5.690301 0.000000 -0.039634 -0.041089 0.096715
|
|
5.690301 5.690301 0.000000 -0.039634 0.041089 -0.096715
|
|
0.000000 0.000000 5.690301 -0.039634 0.041089 -0.096715
|
|
5.690301 0.000000 5.690301 -0.039634 -0.041089 0.096715
|
|
0.000000 5.690301 5.690301 0.039634 0.041089 0.096715
|
|
5.690301 5.690301 5.690301 0.039634 -0.041089 -0.096715
|
|
0.000000 2.845151 2.845151 -0.021260 0.034980 -0.001111
|
|
5.690301 2.845151 2.845151 -0.021260 -0.034980 0.001111
|
|
0.000000 8.535452 2.845151 0.021260 0.034980 0.001111
|
|
5.690301 8.535452 2.845151 0.021260 -0.034980 -0.001111
|
|
0.000000 2.845151 8.535452 0.021260 -0.034980 -0.001111
|
|
5.690301 2.845151 8.535452 0.021260 0.034980 0.001111
|
|
0.000000 8.535452 8.535452 -0.021260 -0.034980 0.001111
|
|
5.690301 8.535452 8.535452 -0.021260 0.034980 -0.001111
|
|
2.845151 0.000000 2.845151 0.042895 -0.044966 0.006313
|
|
8.535452 0.000000 2.845151 0.042895 0.044966 -0.006313
|
|
2.845151 5.690301 2.845151 -0.042895 -0.044966 -0.006313
|
|
8.535452 5.690301 2.845151 -0.042895 0.044966 0.006313
|
|
2.845151 0.000000 8.535452 -0.042895 0.044966 0.006313
|
|
8.535452 0.000000 8.535452 -0.042895 -0.044966 -0.006313
|
|
2.845151 5.690301 8.535452 0.042895 0.044966 -0.006313
|
|
8.535452 5.690301 8.535452 0.042895 -0.044966 0.006313
|
|
2.845151 2.845151 0.000000 0.037063 -0.041317 -0.214614
|
|
8.535452 2.845151 0.000000 0.037063 0.041317 0.214614
|
|
2.845151 8.535452 0.000000 -0.037063 -0.041317 0.214614
|
|
8.535452 8.535452 0.000000 -0.037063 0.041317 -0.214614
|
|
2.845151 2.845151 5.690301 -0.037063 0.041317 -0.214614
|
|
8.535452 2.845151 5.690301 -0.037063 -0.041317 0.214614
|
|
2.845151 8.535452 5.690301 0.037063 0.041317 0.214614
|
|
8.535452 8.535452 5.690301 0.037063 -0.041317 -0.214614
|
|
2.845151 2.845151 2.845151 0.019675 0.041614 0.198618
|
|
8.535452 2.845151 2.845151 0.019675 -0.041614 -0.198618
|
|
2.845151 8.535452 2.845151 -0.019675 0.041614 -0.198618
|
|
8.535452 8.535452 2.845151 -0.019675 -0.041614 0.198618
|
|
2.845151 2.845151 8.535452 -0.019675 -0.041614 0.198618
|
|
8.535452 2.845151 8.535452 -0.019675 0.041614 -0.198618
|
|
2.845151 8.535452 8.535452 0.019675 -0.041614 -0.198618
|
|
8.535452 8.535452 8.535452 0.019675 0.041614 0.198618
|
|
2.845151 0.000000 0.000000 -0.036680 0.038238 -0.005842
|
|
8.535452 0.000000 0.000000 -0.036680 -0.038238 0.005842
|
|
2.845151 5.690301 0.000000 0.036680 0.038238 0.005842
|
|
8.535452 5.690301 0.000000 0.036680 -0.038238 -0.005842
|
|
2.845151 0.000000 5.690301 0.036680 -0.038238 -0.005842
|
|
8.535452 0.000000 5.690301 0.036680 0.038238 0.005842
|
|
2.845151 5.690301 5.690301 -0.036680 -0.038238 0.005842
|
|
8.535452 5.690301 5.690301 -0.036680 0.038238 -0.005842
|
|
0.000000 2.845151 0.000000 -0.034300 0.038027 0.001029
|
|
5.690301 2.845151 0.000000 -0.034300 -0.038027 -0.001029
|
|
0.000000 8.535452 0.000000 0.034300 0.038027 -0.001029
|
|
5.690301 8.535452 0.000000 0.034300 -0.038027 0.001029
|
|
0.000000 2.845151 5.690301 0.034300 -0.038027 0.001029
|
|
5.690301 2.845151 5.690301 0.034300 0.038027 -0.001029
|
|
0.000000 8.535452 5.690301 -0.034300 -0.038027 -0.001029
|
|
5.690301 8.535452 5.690301 -0.034300 0.038027 0.001029
|
|
0.000000 0.000000 2.845151 -0.039697 -0.032373 0.089507
|
|
5.690301 0.000000 2.845151 -0.039697 0.032373 -0.089507
|
|
0.000000 5.690301 2.845151 0.039697 -0.032373 -0.089507
|
|
5.690301 5.690301 2.845151 0.039697 0.032373 0.089507
|
|
0.000000 0.000000 8.535452 0.039697 0.032373 0.089507
|
|
5.690301 0.000000 8.535452 0.039697 -0.032373 -0.089507
|
|
0.000000 5.690301 8.535452 -0.039697 0.032373 -0.089507
|
|
5.690301 5.690301 8.535452 -0.039697 -0.032373 0.089507
|
|
|
|
49 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.004124 0.007916 0.044567
|
|
5.690301 0.000000 0.000000 0.004124 -0.007916 -0.044567
|
|
0.000000 5.690301 0.000000 -0.004124 0.007916 -0.044567
|
|
5.690301 5.690301 0.000000 -0.004124 -0.007916 0.044567
|
|
0.000000 0.000000 5.690301 -0.004124 -0.007916 0.044567
|
|
5.690301 0.000000 5.690301 -0.004124 0.007916 -0.044567
|
|
0.000000 5.690301 5.690301 0.004124 -0.007916 -0.044567
|
|
5.690301 5.690301 5.690301 0.004124 0.007916 0.044567
|
|
0.000000 2.845151 2.845151 0.077376 -0.162044 -0.052637
|
|
5.690301 2.845151 2.845151 0.077376 0.162044 0.052637
|
|
0.000000 8.535452 2.845151 -0.077376 -0.162044 0.052637
|
|
5.690301 8.535452 2.845151 -0.077376 0.162044 -0.052637
|
|
0.000000 2.845151 8.535452 -0.077376 0.162044 -0.052637
|
|
5.690301 2.845151 8.535452 -0.077376 -0.162044 0.052637
|
|
0.000000 8.535452 8.535452 0.077376 0.162044 0.052637
|
|
5.690301 8.535452 8.535452 0.077376 -0.162044 -0.052637
|
|
2.845151 0.000000 2.845151 0.005031 -0.032068 -0.079585
|
|
8.535452 0.000000 2.845151 0.005031 0.032068 0.079585
|
|
2.845151 5.690301 2.845151 -0.005031 -0.032068 0.079585
|
|
8.535452 5.690301 2.845151 -0.005031 0.032068 -0.079585
|
|
2.845151 0.000000 8.535452 -0.005031 0.032068 -0.079585
|
|
8.535452 0.000000 8.535452 -0.005031 -0.032068 0.079585
|
|
2.845151 5.690301 8.535452 0.005031 0.032068 0.079585
|
|
8.535452 5.690301 8.535452 0.005031 -0.032068 -0.079585
|
|
2.845151 2.845151 0.000000 0.073232 -0.131806 -0.011237
|
|
8.535452 2.845151 0.000000 0.073232 0.131806 0.011237
|
|
2.845151 8.535452 0.000000 -0.073232 -0.131806 0.011237
|
|
8.535452 8.535452 0.000000 -0.073232 0.131806 -0.011237
|
|
2.845151 2.845151 5.690301 -0.073232 0.131806 -0.011237
|
|
8.535452 2.845151 5.690301 -0.073232 -0.131806 0.011237
|
|
2.845151 8.535452 5.690301 0.073232 0.131806 0.011237
|
|
8.535452 8.535452 5.690301 0.073232 -0.131806 -0.011237
|
|
2.845151 2.845151 2.845151 -0.071609 0.029678 0.010399
|
|
8.535452 2.845151 2.845151 -0.071609 -0.029678 -0.010399
|
|
2.845151 8.535452 2.845151 0.071609 0.029678 -0.010399
|
|
8.535452 8.535452 2.845151 0.071609 -0.029678 0.010399
|
|
2.845151 2.845151 8.535452 0.071609 -0.029678 0.010399
|
|
8.535452 2.845151 8.535452 0.071609 0.029678 -0.010399
|
|
2.845151 8.535452 8.535452 -0.071609 -0.029678 -0.010399
|
|
8.535452 8.535452 8.535452 -0.071609 0.029678 0.010399
|
|
2.845151 0.000000 0.000000 -0.003816 0.121982 0.073653
|
|
8.535452 0.000000 0.000000 -0.003816 -0.121982 -0.073653
|
|
2.845151 5.690301 0.000000 0.003816 0.121982 -0.073653
|
|
8.535452 5.690301 0.000000 0.003816 -0.121982 0.073653
|
|
2.845151 0.000000 5.690301 0.003816 -0.121982 0.073653
|
|
8.535452 0.000000 5.690301 0.003816 0.121982 -0.073653
|
|
2.845151 5.690301 5.690301 -0.003816 -0.121982 -0.073653
|
|
8.535452 5.690301 5.690301 -0.003816 0.121982 0.073653
|
|
0.000000 2.845151 0.000000 -0.067774 -0.007326 0.048714
|
|
5.690301 2.845151 0.000000 -0.067774 0.007326 -0.048714
|
|
0.000000 8.535452 0.000000 0.067774 -0.007326 -0.048714
|
|
5.690301 8.535452 0.000000 0.067774 0.007326 0.048714
|
|
0.000000 2.845151 5.690301 0.067774 0.007326 0.048714
|
|
5.690301 2.845151 5.690301 0.067774 -0.007326 -0.048714
|
|
0.000000 8.535452 5.690301 -0.067774 0.007326 -0.048714
|
|
5.690301 8.535452 5.690301 -0.067774 -0.007326 0.048714
|
|
0.000000 0.000000 2.845151 -0.004656 0.149967 -0.041245
|
|
5.690301 0.000000 2.845151 -0.004656 -0.149967 0.041245
|
|
0.000000 5.690301 2.845151 0.004656 0.149967 0.041245
|
|
5.690301 5.690301 2.845151 0.004656 -0.149967 -0.041245
|
|
0.000000 0.000000 8.535452 0.004656 -0.149967 -0.041245
|
|
5.690301 0.000000 8.535452 0.004656 0.149967 0.041245
|
|
0.000000 5.690301 8.535452 -0.004656 -0.149967 0.041245
|
|
5.690301 5.690301 8.535452 -0.004656 0.149967 -0.041245
|
|
|
|
50 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.084345 0.121457 -0.006470
|
|
5.690301 0.000000 0.000000 0.084345 -0.121457 0.006470
|
|
0.000000 5.690301 0.000000 -0.084345 0.121457 0.006470
|
|
5.690301 5.690301 0.000000 -0.084345 -0.121457 -0.006470
|
|
0.000000 0.000000 5.690301 -0.084345 -0.121457 -0.006470
|
|
5.690301 0.000000 5.690301 -0.084345 0.121457 0.006470
|
|
0.000000 5.690301 5.690301 0.084345 -0.121457 0.006470
|
|
5.690301 5.690301 5.690301 0.084345 0.121457 -0.006470
|
|
0.000000 2.845151 2.845151 -0.042732 0.071108 -0.139916
|
|
5.690301 2.845151 2.845151 -0.042732 -0.071108 0.139916
|
|
0.000000 8.535452 2.845151 0.042732 0.071108 0.139916
|
|
5.690301 8.535452 2.845151 0.042732 -0.071108 -0.139916
|
|
0.000000 2.845151 8.535452 0.042732 -0.071108 -0.139916
|
|
5.690301 2.845151 8.535452 0.042732 0.071108 0.139916
|
|
0.000000 8.535452 8.535452 -0.042732 -0.071108 0.139916
|
|
5.690301 8.535452 8.535452 -0.042732 0.071108 -0.139916
|
|
2.845151 0.000000 2.845151 -0.080087 -0.084565 -0.018789
|
|
8.535452 0.000000 2.845151 -0.080087 0.084565 0.018789
|
|
2.845151 5.690301 2.845151 0.080087 -0.084565 0.018789
|
|
8.535452 5.690301 2.845151 0.080087 0.084565 -0.018789
|
|
2.845151 0.000000 8.535452 0.080087 0.084565 -0.018789
|
|
8.535452 0.000000 8.535452 0.080087 -0.084565 0.018789
|
|
2.845151 5.690301 8.535452 -0.080087 0.084565 0.018789
|
|
8.535452 5.690301 8.535452 -0.080087 -0.084565 -0.018789
|
|
2.845151 2.845151 0.000000 0.066062 0.014849 0.021495
|
|
8.535452 2.845151 0.000000 0.066062 -0.014849 -0.021495
|
|
2.845151 8.535452 0.000000 -0.066062 0.014849 -0.021495
|
|
8.535452 8.535452 0.000000 -0.066062 -0.014849 0.021495
|
|
2.845151 2.845151 5.690301 -0.066062 -0.014849 0.021495
|
|
8.535452 2.845151 5.690301 -0.066062 0.014849 -0.021495
|
|
2.845151 8.535452 5.690301 0.066062 -0.014849 -0.021495
|
|
8.535452 8.535452 5.690301 0.066062 0.014849 0.021495
|
|
2.845151 2.845151 2.845151 0.039547 0.078262 -0.019893
|
|
8.535452 2.845151 2.845151 0.039547 -0.078262 0.019893
|
|
2.845151 8.535452 2.845151 -0.039547 0.078262 0.019893
|
|
8.535452 8.535452 2.845151 -0.039547 -0.078262 -0.019893
|
|
2.845151 2.845151 8.535452 -0.039547 -0.078262 -0.019893
|
|
8.535452 2.845151 8.535452 -0.039547 0.078262 0.019893
|
|
2.845151 8.535452 8.535452 0.039547 -0.078262 0.019893
|
|
8.535452 8.535452 8.535452 0.039547 0.078262 -0.019893
|
|
2.845151 0.000000 0.000000 -0.078058 -0.013742 0.017388
|
|
8.535452 0.000000 0.000000 -0.078058 0.013742 -0.017388
|
|
2.845151 5.690301 0.000000 0.078058 -0.013742 -0.017388
|
|
8.535452 5.690301 0.000000 0.078058 0.013742 0.017388
|
|
2.845151 0.000000 5.690301 0.078058 0.013742 0.017388
|
|
8.535452 0.000000 5.690301 0.078058 -0.013742 -0.017388
|
|
2.845151 5.690301 5.690301 -0.078058 0.013742 -0.017388
|
|
8.535452 5.690301 5.690301 -0.078058 -0.013742 0.017388
|
|
0.000000 2.845151 0.000000 -0.061139 -0.112405 0.129487
|
|
5.690301 2.845151 0.000000 -0.061139 0.112405 -0.129487
|
|
0.000000 8.535452 0.000000 0.061139 -0.112405 -0.129487
|
|
5.690301 8.535452 0.000000 0.061139 0.112405 0.129487
|
|
0.000000 2.845151 5.690301 0.061139 0.112405 0.129487
|
|
5.690301 2.845151 5.690301 0.061139 -0.112405 -0.129487
|
|
0.000000 8.535452 5.690301 -0.061139 0.112405 -0.129487
|
|
5.690301 8.535452 5.690301 -0.061139 -0.112405 0.129487
|
|
0.000000 0.000000 2.845151 0.074118 -0.065808 0.005988
|
|
5.690301 0.000000 2.845151 0.074118 0.065808 -0.005988
|
|
0.000000 5.690301 2.845151 -0.074118 -0.065808 -0.005988
|
|
5.690301 5.690301 2.845151 -0.074118 0.065808 0.005988
|
|
0.000000 0.000000 8.535452 -0.074118 0.065808 0.005988
|
|
5.690301 0.000000 8.535452 -0.074118 -0.065808 -0.005988
|
|
0.000000 5.690301 8.535452 0.074118 0.065808 -0.005988
|
|
5.690301 5.690301 8.535452 0.074118 -0.065808 0.005988
|
|
|
|
51 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.023620 0.087007 0.019044
|
|
5.690301 0.000000 0.000000 0.023620 -0.087007 -0.019044
|
|
0.000000 5.690301 0.000000 -0.023620 0.087007 -0.019044
|
|
5.690301 5.690301 0.000000 -0.023620 -0.087007 0.019044
|
|
0.000000 0.000000 5.690301 -0.023620 -0.087007 0.019044
|
|
5.690301 0.000000 5.690301 -0.023620 0.087007 -0.019044
|
|
0.000000 5.690301 5.690301 0.023620 -0.087007 -0.019044
|
|
5.690301 5.690301 5.690301 0.023620 0.087007 0.019044
|
|
0.000000 2.845151 2.845151 0.025263 -0.058117 0.103245
|
|
5.690301 2.845151 2.845151 0.025263 0.058117 -0.103245
|
|
0.000000 8.535452 2.845151 -0.025263 -0.058117 -0.103245
|
|
5.690301 8.535452 2.845151 -0.025263 0.058117 0.103245
|
|
0.000000 2.845151 8.535452 -0.025263 0.058117 0.103245
|
|
5.690301 2.845151 8.535452 -0.025263 -0.058117 -0.103245
|
|
0.000000 8.535452 8.535452 0.025263 0.058117 -0.103245
|
|
5.690301 8.535452 8.535452 0.025263 -0.058117 0.103245
|
|
2.845151 0.000000 2.845151 -0.015200 -0.142319 0.146157
|
|
8.535452 0.000000 2.845151 -0.015200 0.142319 -0.146157
|
|
2.845151 5.690301 2.845151 0.015200 -0.142319 -0.146157
|
|
8.535452 5.690301 2.845151 0.015200 0.142319 0.146157
|
|
2.845151 0.000000 8.535452 0.015200 0.142319 0.146157
|
|
8.535452 0.000000 8.535452 0.015200 -0.142319 -0.146157
|
|
2.845151 5.690301 8.535452 -0.015200 0.142319 -0.146157
|
|
8.535452 5.690301 8.535452 -0.015200 -0.142319 0.146157
|
|
2.845151 2.845151 0.000000 -0.043260 -0.020288 -0.005874
|
|
8.535452 2.845151 0.000000 -0.043260 0.020288 0.005874
|
|
2.845151 8.535452 0.000000 0.043260 -0.020288 0.005874
|
|
8.535452 8.535452 0.000000 0.043260 0.020288 -0.005874
|
|
2.845151 2.845151 5.690301 0.043260 0.020288 -0.005874
|
|
8.535452 2.845151 5.690301 0.043260 -0.020288 0.005874
|
|
2.845151 8.535452 5.690301 -0.043260 0.020288 0.005874
|
|
8.535452 8.535452 5.690301 -0.043260 -0.020288 -0.005874
|
|
2.845151 2.845151 2.845151 -0.023380 0.131711 0.005436
|
|
8.535452 2.845151 2.845151 -0.023380 -0.131711 -0.005436
|
|
2.845151 8.535452 2.845151 0.023380 0.131711 -0.005436
|
|
8.535452 8.535452 2.845151 0.023380 -0.131711 0.005436
|
|
2.845151 2.845151 8.535452 0.023380 -0.131711 0.005436
|
|
8.535452 2.845151 8.535452 0.023380 0.131711 -0.005436
|
|
2.845151 8.535452 8.535452 -0.023380 -0.131711 -0.005436
|
|
8.535452 8.535452 8.535452 -0.023380 0.131711 0.005436
|
|
2.845151 0.000000 0.000000 -0.021859 0.018775 -0.135264
|
|
8.535452 0.000000 0.000000 -0.021859 -0.018775 0.135264
|
|
2.845151 5.690301 0.000000 0.021859 0.018775 0.135264
|
|
8.535452 5.690301 0.000000 0.021859 -0.018775 -0.135264
|
|
2.845151 0.000000 5.690301 0.021859 -0.018775 -0.135264
|
|
8.535452 0.000000 5.690301 0.021859 0.018775 0.135264
|
|
2.845151 5.690301 5.690301 -0.021859 -0.018775 0.135264
|
|
8.535452 5.690301 5.690301 -0.021859 0.018775 -0.135264
|
|
0.000000 2.845151 0.000000 0.040036 -0.080522 -0.095550
|
|
5.690301 2.845151 0.000000 0.040036 0.080522 0.095550
|
|
0.000000 8.535452 0.000000 -0.040036 -0.080522 0.095550
|
|
5.690301 8.535452 0.000000 -0.040036 0.080522 -0.095550
|
|
0.000000 2.845151 5.690301 -0.040036 0.080522 -0.095550
|
|
5.690301 2.845151 5.690301 -0.040036 -0.080522 0.095550
|
|
0.000000 8.535452 5.690301 0.040036 0.080522 0.095550
|
|
5.690301 8.535452 5.690301 0.040036 -0.080522 -0.095550
|
|
0.000000 0.000000 2.845151 0.014067 0.053785 -0.017625
|
|
5.690301 0.000000 2.845151 0.014067 -0.053785 0.017625
|
|
0.000000 5.690301 2.845151 -0.014067 0.053785 0.017625
|
|
5.690301 5.690301 2.845151 -0.014067 -0.053785 -0.017625
|
|
0.000000 0.000000 8.535452 -0.014067 -0.053785 -0.017625
|
|
5.690301 0.000000 8.535452 -0.014067 0.053785 0.017625
|
|
0.000000 5.690301 8.535452 0.014067 -0.053785 0.017625
|
|
5.690301 5.690301 8.535452 0.014067 0.053785 -0.017625
|
|
|
|
52 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.107724 -0.054055 0.088782
|
|
5.690301 0.000000 0.000000 0.107724 0.054055 -0.088782
|
|
0.000000 5.690301 0.000000 -0.107724 -0.054055 -0.088782
|
|
5.690301 5.690301 0.000000 -0.107724 0.054055 0.088782
|
|
0.000000 0.000000 5.690301 -0.107724 0.054055 0.088782
|
|
5.690301 0.000000 5.690301 -0.107724 -0.054055 -0.088782
|
|
0.000000 5.690301 5.690301 0.107724 0.054055 -0.088782
|
|
5.690301 5.690301 5.690301 0.107724 -0.054055 0.088782
|
|
0.000000 2.845151 2.845151 0.020745 -0.004730 0.079846
|
|
5.690301 2.845151 2.845151 0.020745 0.004730 -0.079846
|
|
0.000000 8.535452 2.845151 -0.020745 -0.004730 -0.079846
|
|
5.690301 8.535452 2.845151 -0.020745 0.004730 0.079846
|
|
0.000000 2.845151 8.535452 -0.020745 0.004730 0.079846
|
|
5.690301 2.845151 8.535452 -0.020745 -0.004730 -0.079846
|
|
0.000000 8.535452 8.535452 0.020745 0.004730 -0.079846
|
|
5.690301 8.535452 8.535452 0.020745 -0.004730 0.079846
|
|
2.845151 0.000000 2.845151 -0.004529 0.022062 0.024850
|
|
8.535452 0.000000 2.845151 -0.004529 -0.022062 -0.024850
|
|
2.845151 5.690301 2.845151 0.004529 0.022062 -0.024850
|
|
8.535452 5.690301 2.845151 0.004529 -0.022062 0.024850
|
|
2.845151 0.000000 8.535452 0.004529 -0.022062 0.024850
|
|
8.535452 0.000000 8.535452 0.004529 0.022062 -0.024850
|
|
2.845151 5.690301 8.535452 -0.004529 -0.022062 -0.024850
|
|
8.535452 5.690301 8.535452 -0.004529 0.022062 0.024850
|
|
2.845151 2.845151 0.000000 0.169580 0.090430 -0.005926
|
|
8.535452 2.845151 0.000000 0.169580 -0.090430 0.005926
|
|
2.845151 8.535452 0.000000 -0.169580 0.090430 0.005926
|
|
8.535452 8.535452 0.000000 -0.169580 -0.090430 -0.005926
|
|
2.845151 2.845151 5.690301 -0.169580 -0.090430 -0.005926
|
|
8.535452 2.845151 5.690301 -0.169580 0.090430 0.005926
|
|
2.845151 8.535452 5.690301 0.169580 -0.090430 0.005926
|
|
8.535452 8.535452 5.690301 0.169580 0.090430 -0.005926
|
|
2.845151 2.845151 2.845151 -0.019199 -0.020418 0.005484
|
|
8.535452 2.845151 2.845151 -0.019199 0.020418 -0.005484
|
|
2.845151 8.535452 2.845151 0.019199 -0.020418 -0.005484
|
|
8.535452 8.535452 2.845151 0.019199 0.020418 0.005484
|
|
2.845151 2.845151 8.535452 0.019199 0.020418 0.005484
|
|
8.535452 2.845151 8.535452 0.019199 -0.020418 -0.005484
|
|
2.845151 8.535452 8.535452 -0.019199 0.020418 -0.005484
|
|
8.535452 8.535452 8.535452 -0.019199 -0.020418 0.005484
|
|
2.845151 0.000000 0.000000 -0.099695 -0.083689 -0.022998
|
|
8.535452 0.000000 0.000000 -0.099695 0.083689 0.022998
|
|
2.845151 5.690301 0.000000 0.099695 -0.083689 0.022998
|
|
8.535452 5.690301 0.000000 0.099695 0.083689 -0.022998
|
|
2.845151 0.000000 5.690301 0.099695 0.083689 -0.022998
|
|
8.535452 0.000000 5.690301 0.099695 -0.083689 0.022998
|
|
2.845151 5.690301 5.690301 -0.099695 0.083689 0.022998
|
|
8.535452 5.690301 5.690301 -0.099695 -0.083689 -0.022998
|
|
0.000000 2.845151 0.000000 -0.156940 0.050026 -0.073895
|
|
5.690301 2.845151 0.000000 -0.156940 -0.050026 0.073895
|
|
0.000000 8.535452 0.000000 0.156940 0.050026 0.073895
|
|
5.690301 8.535452 0.000000 0.156940 -0.050026 -0.073895
|
|
0.000000 2.845151 5.690301 0.156940 -0.050026 -0.073895
|
|
5.690301 2.845151 5.690301 0.156940 0.050026 0.073895
|
|
0.000000 8.535452 5.690301 -0.156940 -0.050026 0.073895
|
|
5.690301 8.535452 5.690301 -0.156940 0.050026 -0.073895
|
|
0.000000 0.000000 2.845151 0.004191 0.004377 -0.082165
|
|
5.690301 0.000000 2.845151 0.004191 -0.004377 0.082165
|
|
0.000000 5.690301 2.845151 -0.004191 0.004377 0.082165
|
|
5.690301 5.690301 2.845151 -0.004191 -0.004377 -0.082165
|
|
0.000000 0.000000 8.535452 -0.004191 -0.004377 -0.082165
|
|
5.690301 0.000000 8.535452 -0.004191 0.004377 0.082165
|
|
0.000000 5.690301 8.535452 0.004191 -0.004377 0.082165
|
|
5.690301 5.690301 8.535452 0.004191 0.004377 -0.082165
|
|
|
|
53 f = 4.880797 THz 30.666951 2PiTHz 162.805851 cm-1 20.185360 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.055762 0.023460 -0.210099
|
|
5.690301 0.000000 0.000000 0.055762 -0.023460 0.210099
|
|
0.000000 5.690301 0.000000 -0.055762 0.023460 0.210099
|
|
5.690301 5.690301 0.000000 -0.055762 -0.023460 -0.210099
|
|
0.000000 0.000000 5.690301 -0.055762 -0.023460 -0.210099
|
|
5.690301 0.000000 5.690301 -0.055762 0.023460 0.210099
|
|
0.000000 5.690301 5.690301 0.055762 -0.023460 0.210099
|
|
5.690301 5.690301 5.690301 0.055762 0.023460 -0.210099
|
|
0.000000 2.845151 2.845151 0.021407 -0.053246 0.037597
|
|
5.690301 2.845151 2.845151 0.021407 0.053246 -0.037597
|
|
0.000000 8.535452 2.845151 -0.021407 -0.053246 -0.037597
|
|
5.690301 8.535452 2.845151 -0.021407 0.053246 0.037597
|
|
0.000000 2.845151 8.535452 -0.021407 0.053246 0.037597
|
|
5.690301 2.845151 8.535452 -0.021407 -0.053246 -0.037597
|
|
0.000000 8.535452 8.535452 0.021407 0.053246 -0.037597
|
|
5.690301 8.535452 8.535452 0.021407 -0.053246 0.037597
|
|
2.845151 0.000000 2.845151 0.036083 0.023352 0.001390
|
|
8.535452 0.000000 2.845151 0.036083 -0.023352 -0.001390
|
|
2.845151 5.690301 2.845151 -0.036083 0.023352 -0.001390
|
|
8.535452 5.690301 2.845151 -0.036083 -0.023352 0.001390
|
|
2.845151 0.000000 8.535452 -0.036083 -0.023352 0.001390
|
|
8.535452 0.000000 8.535452 -0.036083 0.023352 -0.001390
|
|
2.845151 5.690301 8.535452 0.036083 -0.023352 -0.001390
|
|
8.535452 5.690301 8.535452 0.036083 0.023352 0.001390
|
|
2.845151 2.845151 0.000000 0.054980 0.012090 0.099020
|
|
8.535452 2.845151 0.000000 0.054980 -0.012090 -0.099020
|
|
2.845151 8.535452 0.000000 -0.054980 0.012090 -0.099020
|
|
8.535452 8.535452 0.000000 -0.054980 -0.012090 0.099020
|
|
2.845151 2.845151 5.690301 -0.054980 -0.012090 0.099020
|
|
8.535452 2.845151 5.690301 -0.054980 0.012090 -0.099020
|
|
2.845151 8.535452 5.690301 0.054980 -0.012090 -0.099020
|
|
8.535452 8.535452 5.690301 0.054980 0.012090 0.099020
|
|
2.845151 2.845151 2.845151 -0.019811 -0.021612 -0.091640
|
|
8.535452 2.845151 2.845151 -0.019811 0.021612 0.091640
|
|
2.845151 8.535452 2.845151 0.019811 -0.021612 0.091640
|
|
8.535452 8.535452 2.845151 0.019811 0.021612 -0.091640
|
|
2.845151 2.845151 8.535452 0.019811 0.021612 -0.091640
|
|
8.535452 2.845151 8.535452 0.019811 -0.021612 0.091640
|
|
2.845151 8.535452 8.535452 -0.019811 0.021612 0.091640
|
|
8.535452 8.535452 8.535452 -0.019811 -0.021612 -0.091640
|
|
2.845151 0.000000 0.000000 -0.051606 -0.011189 -0.001286
|
|
8.535452 0.000000 0.000000 -0.051606 0.011189 0.001286
|
|
2.845151 5.690301 0.000000 0.051606 -0.011189 0.001286
|
|
8.535452 5.690301 0.000000 0.051606 0.011189 -0.001286
|
|
2.845151 0.000000 5.690301 0.051606 0.011189 -0.001286
|
|
8.535452 0.000000 5.690301 0.051606 -0.011189 0.001286
|
|
2.845151 5.690301 5.690301 -0.051606 0.011189 0.001286
|
|
8.535452 5.690301 5.690301 -0.051606 -0.011189 -0.001286
|
|
0.000000 2.845151 0.000000 -0.050882 -0.021711 -0.034795
|
|
5.690301 2.845151 0.000000 -0.050882 0.021711 0.034795
|
|
0.000000 8.535452 0.000000 0.050882 -0.021711 0.034795
|
|
5.690301 8.535452 0.000000 0.050882 0.021711 -0.034795
|
|
0.000000 2.845151 5.690301 0.050882 0.021711 -0.034795
|
|
5.690301 2.845151 5.690301 0.050882 -0.021711 0.034795
|
|
0.000000 8.535452 5.690301 -0.050882 0.021711 0.034795
|
|
5.690301 8.535452 5.690301 -0.050882 -0.021711 -0.034795
|
|
0.000000 0.000000 2.845151 -0.033393 0.049278 0.194439
|
|
5.690301 0.000000 2.845151 -0.033393 -0.049278 -0.194439
|
|
0.000000 5.690301 2.845151 0.033393 0.049278 -0.194439
|
|
5.690301 5.690301 2.845151 0.033393 -0.049278 0.194439
|
|
0.000000 0.000000 8.535452 0.033393 -0.049278 0.194439
|
|
5.690301 0.000000 8.535452 0.033393 0.049278 -0.194439
|
|
0.000000 5.690301 8.535452 -0.033393 -0.049278 -0.194439
|
|
5.690301 5.690301 8.535452 -0.033393 0.049278 0.194439
|
|
|
|
54 f = 4.856473 THz 30.514123 2PiTHz 161.994512 cm-1 20.084767 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.096120 0.016030 -0.086979
|
|
5.690301 0.000000 0.000000 0.096120 0.016030 -0.086979
|
|
0.000000 5.690301 0.000000 0.096120 0.016030 -0.086979
|
|
5.690301 5.690301 0.000000 0.096120 0.016030 -0.086979
|
|
0.000000 0.000000 5.690301 0.096120 0.016030 -0.086979
|
|
5.690301 0.000000 5.690301 0.096120 0.016030 -0.086979
|
|
0.000000 5.690301 5.690301 0.096120 0.016030 -0.086979
|
|
5.690301 5.690301 5.690301 0.096120 0.016030 -0.086979
|
|
0.000000 2.845151 2.845151 -0.096120 -0.014666 0.105622
|
|
5.690301 2.845151 2.845151 -0.096120 -0.014666 0.105622
|
|
0.000000 8.535452 2.845151 -0.096120 -0.014666 0.105622
|
|
5.690301 8.535452 2.845151 -0.096120 -0.014666 0.105622
|
|
0.000000 2.845151 8.535452 -0.096120 -0.014666 0.105622
|
|
5.690301 2.845151 8.535452 -0.096120 -0.014666 0.105622
|
|
0.000000 8.535452 8.535452 -0.096120 -0.014666 0.105622
|
|
5.690301 8.535452 8.535452 -0.096120 -0.014666 0.105622
|
|
2.845151 0.000000 2.845151 0.070366 -0.016030 -0.105622
|
|
8.535452 0.000000 2.845151 0.070366 -0.016030 -0.105622
|
|
2.845151 5.690301 2.845151 0.070366 -0.016030 -0.105622
|
|
8.535452 5.690301 2.845151 0.070366 -0.016030 -0.105622
|
|
2.845151 0.000000 8.535452 0.070366 -0.016030 -0.105622
|
|
8.535452 0.000000 8.535452 0.070366 -0.016030 -0.105622
|
|
2.845151 5.690301 8.535452 0.070366 -0.016030 -0.105622
|
|
8.535452 5.690301 8.535452 0.070366 -0.016030 -0.105622
|
|
2.845151 2.845151 0.000000 -0.070366 0.014666 0.086979
|
|
8.535452 2.845151 0.000000 -0.070366 0.014666 0.086979
|
|
2.845151 8.535452 0.000000 -0.070366 0.014666 0.086979
|
|
8.535452 8.535452 0.000000 -0.070366 0.014666 0.086979
|
|
2.845151 2.845151 5.690301 -0.070366 0.014666 0.086979
|
|
8.535452 2.845151 5.690301 -0.070366 0.014666 0.086979
|
|
2.845151 8.535452 5.690301 -0.070366 0.014666 0.086979
|
|
8.535452 8.535452 5.690301 -0.070366 0.014666 0.086979
|
|
2.845151 2.845151 2.845151 0.089766 0.014970 -0.081229
|
|
8.535452 2.845151 2.845151 0.089766 0.014970 -0.081229
|
|
2.845151 8.535452 2.845151 0.089766 0.014970 -0.081229
|
|
8.535452 8.535452 2.845151 0.089766 0.014970 -0.081229
|
|
2.845151 2.845151 8.535452 0.089766 0.014970 -0.081229
|
|
8.535452 2.845151 8.535452 0.089766 0.014970 -0.081229
|
|
2.845151 8.535452 8.535452 0.089766 0.014970 -0.081229
|
|
8.535452 8.535452 8.535452 0.089766 0.014970 -0.081229
|
|
2.845151 0.000000 0.000000 -0.089766 -0.013696 0.098640
|
|
8.535452 0.000000 0.000000 -0.089766 -0.013696 0.098640
|
|
2.845151 5.690301 0.000000 -0.089766 -0.013696 0.098640
|
|
8.535452 5.690301 0.000000 -0.089766 -0.013696 0.098640
|
|
2.845151 0.000000 5.690301 -0.089766 -0.013696 0.098640
|
|
8.535452 0.000000 5.690301 -0.089766 -0.013696 0.098640
|
|
2.845151 5.690301 5.690301 -0.089766 -0.013696 0.098640
|
|
8.535452 5.690301 5.690301 -0.089766 -0.013696 0.098640
|
|
0.000000 2.845151 0.000000 0.065714 -0.014970 -0.098640
|
|
5.690301 2.845151 0.000000 0.065714 -0.014970 -0.098640
|
|
0.000000 8.535452 0.000000 0.065714 -0.014970 -0.098640
|
|
5.690301 8.535452 0.000000 0.065714 -0.014970 -0.098640
|
|
0.000000 2.845151 5.690301 0.065714 -0.014970 -0.098640
|
|
5.690301 2.845151 5.690301 0.065714 -0.014970 -0.098640
|
|
0.000000 8.535452 5.690301 0.065714 -0.014970 -0.098640
|
|
5.690301 8.535452 5.690301 0.065714 -0.014970 -0.098640
|
|
0.000000 0.000000 2.845151 -0.065714 0.013696 0.081229
|
|
5.690301 0.000000 2.845151 -0.065714 0.013696 0.081229
|
|
0.000000 5.690301 2.845151 -0.065714 0.013696 0.081229
|
|
5.690301 5.690301 2.845151 -0.065714 0.013696 0.081229
|
|
0.000000 0.000000 8.535452 -0.065714 0.013696 0.081229
|
|
5.690301 0.000000 8.535452 -0.065714 0.013696 0.081229
|
|
0.000000 5.690301 8.535452 -0.065714 0.013696 0.081229
|
|
5.690301 5.690301 8.535452 -0.065714 0.013696 0.081229
|
|
|
|
55 f = 4.856473 THz 30.514123 2PiTHz 161.994512 cm-1 20.084767 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.022956 0.061069 0.121442
|
|
5.690301 0.000000 0.000000 0.022956 0.061069 0.121442
|
|
0.000000 5.690301 0.000000 0.022956 0.061069 0.121442
|
|
5.690301 5.690301 0.000000 0.022956 0.061069 0.121442
|
|
0.000000 0.000000 5.690301 0.022956 0.061069 0.121442
|
|
5.690301 0.000000 5.690301 0.022956 0.061069 0.121442
|
|
0.000000 5.690301 5.690301 0.022956 0.061069 0.121442
|
|
5.690301 5.690301 5.690301 0.022956 0.061069 0.121442
|
|
0.000000 2.845151 2.845151 -0.022956 -0.047600 0.097392
|
|
5.690301 2.845151 2.845151 -0.022956 -0.047600 0.097392
|
|
0.000000 8.535452 2.845151 -0.022956 -0.047600 0.097392
|
|
5.690301 8.535452 2.845151 -0.022956 -0.047600 0.097392
|
|
0.000000 2.845151 8.535452 -0.022956 -0.047600 0.097392
|
|
5.690301 2.845151 8.535452 -0.022956 -0.047600 0.097392
|
|
0.000000 8.535452 8.535452 -0.022956 -0.047600 0.097392
|
|
5.690301 8.535452 8.535452 -0.022956 -0.047600 0.097392
|
|
2.845151 0.000000 2.845151 -0.051267 -0.061069 -0.097392
|
|
8.535452 0.000000 2.845151 -0.051267 -0.061069 -0.097392
|
|
2.845151 5.690301 2.845151 -0.051267 -0.061069 -0.097392
|
|
8.535452 5.690301 2.845151 -0.051267 -0.061069 -0.097392
|
|
2.845151 0.000000 8.535452 -0.051267 -0.061069 -0.097392
|
|
8.535452 0.000000 8.535452 -0.051267 -0.061069 -0.097392
|
|
2.845151 5.690301 8.535452 -0.051267 -0.061069 -0.097392
|
|
8.535452 5.690301 8.535452 -0.051267 -0.061069 -0.097392
|
|
2.845151 2.845151 0.000000 0.051267 0.047600 -0.121442
|
|
8.535452 2.845151 0.000000 0.051267 0.047600 -0.121442
|
|
2.845151 8.535452 0.000000 0.051267 0.047600 -0.121442
|
|
8.535452 8.535452 0.000000 0.051267 0.047600 -0.121442
|
|
2.845151 2.845151 5.690301 0.051267 0.047600 -0.121442
|
|
8.535452 2.845151 5.690301 0.051267 0.047600 -0.121442
|
|
2.845151 8.535452 5.690301 0.051267 0.047600 -0.121442
|
|
8.535452 8.535452 5.690301 0.051267 0.047600 -0.121442
|
|
2.845151 2.845151 2.845151 0.021439 0.057032 0.113415
|
|
8.535452 2.845151 2.845151 0.021439 0.057032 0.113415
|
|
2.845151 8.535452 2.845151 0.021439 0.057032 0.113415
|
|
8.535452 8.535452 2.845151 0.021439 0.057032 0.113415
|
|
2.845151 2.845151 8.535452 0.021439 0.057032 0.113415
|
|
8.535452 2.845151 8.535452 0.021439 0.057032 0.113415
|
|
2.845151 8.535452 8.535452 0.021439 0.057032 0.113415
|
|
8.535452 8.535452 8.535452 0.021439 0.057032 0.113415
|
|
2.845151 0.000000 0.000000 -0.021439 -0.044453 0.090954
|
|
8.535452 0.000000 0.000000 -0.021439 -0.044453 0.090954
|
|
2.845151 5.690301 0.000000 -0.021439 -0.044453 0.090954
|
|
8.535452 5.690301 0.000000 -0.021439 -0.044453 0.090954
|
|
2.845151 0.000000 5.690301 -0.021439 -0.044453 0.090954
|
|
8.535452 0.000000 5.690301 -0.021439 -0.044453 0.090954
|
|
2.845151 5.690301 5.690301 -0.021439 -0.044453 0.090954
|
|
8.535452 5.690301 5.690301 -0.021439 -0.044453 0.090954
|
|
0.000000 2.845151 0.000000 -0.047878 -0.057032 -0.090954
|
|
5.690301 2.845151 0.000000 -0.047878 -0.057032 -0.090954
|
|
0.000000 8.535452 0.000000 -0.047878 -0.057032 -0.090954
|
|
5.690301 8.535452 0.000000 -0.047878 -0.057032 -0.090954
|
|
0.000000 2.845151 5.690301 -0.047878 -0.057032 -0.090954
|
|
5.690301 2.845151 5.690301 -0.047878 -0.057032 -0.090954
|
|
0.000000 8.535452 5.690301 -0.047878 -0.057032 -0.090954
|
|
5.690301 8.535452 5.690301 -0.047878 -0.057032 -0.090954
|
|
0.000000 0.000000 2.845151 0.047878 0.044453 -0.113415
|
|
5.690301 0.000000 2.845151 0.047878 0.044453 -0.113415
|
|
0.000000 5.690301 2.845151 0.047878 0.044453 -0.113415
|
|
5.690301 5.690301 2.845151 0.047878 0.044453 -0.113415
|
|
0.000000 0.000000 8.535452 0.047878 0.044453 -0.113415
|
|
5.690301 0.000000 8.535452 0.047878 0.044453 -0.113415
|
|
0.000000 5.690301 8.535452 0.047878 0.044453 -0.113415
|
|
5.690301 5.690301 8.535452 0.047878 0.044453 -0.113415
|
|
|
|
56 f = 4.856473 THz 30.514123 2PiTHz 161.994512 cm-1 20.084767 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.095621 0.118286 0.000000
|
|
5.690301 0.000000 0.000000 -0.095621 0.118286 0.000000
|
|
0.000000 5.690301 0.000000 -0.095621 0.118286 0.000000
|
|
5.690301 5.690301 0.000000 -0.095621 0.118286 0.000000
|
|
0.000000 0.000000 5.690301 -0.095621 0.118286 0.000000
|
|
5.690301 0.000000 5.690301 -0.095621 0.118286 0.000000
|
|
0.000000 5.690301 5.690301 -0.095621 0.118286 0.000000
|
|
5.690301 5.690301 5.690301 -0.095621 0.118286 0.000000
|
|
0.000000 2.845151 2.845151 0.095621 -0.000059 0.001624
|
|
5.690301 2.845151 2.845151 0.095621 -0.000059 0.001624
|
|
0.000000 8.535452 2.845151 0.095621 -0.000059 0.001624
|
|
5.690301 8.535452 2.845151 0.095621 -0.000059 0.001624
|
|
0.000000 2.845151 8.535452 0.095621 -0.000059 0.001624
|
|
5.690301 2.845151 8.535452 0.095621 -0.000059 0.001624
|
|
0.000000 8.535452 8.535452 0.095621 -0.000059 0.001624
|
|
5.690301 8.535452 8.535452 0.095621 -0.000059 0.001624
|
|
2.845151 0.000000 2.845151 0.101223 -0.118286 -0.001624
|
|
8.535452 0.000000 2.845151 0.101223 -0.118286 -0.001624
|
|
2.845151 5.690301 2.845151 0.101223 -0.118286 -0.001624
|
|
8.535452 5.690301 2.845151 0.101223 -0.118286 -0.001624
|
|
2.845151 0.000000 8.535452 0.101223 -0.118286 -0.001624
|
|
8.535452 0.000000 8.535452 0.101223 -0.118286 -0.001624
|
|
2.845151 5.690301 8.535452 0.101223 -0.118286 -0.001624
|
|
8.535452 5.690301 8.535452 0.101223 -0.118286 -0.001624
|
|
2.845151 2.845151 0.000000 -0.101223 0.000059 0.000000
|
|
8.535452 2.845151 0.000000 -0.101223 0.000059 0.000000
|
|
2.845151 8.535452 0.000000 -0.101223 0.000059 0.000000
|
|
8.535452 8.535452 0.000000 -0.101223 0.000059 0.000000
|
|
2.845151 2.845151 5.690301 -0.101223 0.000059 0.000000
|
|
8.535452 2.845151 5.690301 -0.101223 0.000059 0.000000
|
|
2.845151 8.535452 5.690301 -0.101223 0.000059 0.000000
|
|
8.535452 8.535452 5.690301 -0.101223 0.000059 0.000000
|
|
2.845151 2.845151 2.845151 -0.089300 0.110467 0.000000
|
|
8.535452 2.845151 2.845151 -0.089300 0.110467 0.000000
|
|
2.845151 8.535452 2.845151 -0.089300 0.110467 0.000000
|
|
8.535452 8.535452 2.845151 -0.089300 0.110467 0.000000
|
|
2.845151 2.845151 8.535452 -0.089300 0.110467 0.000000
|
|
8.535452 2.845151 8.535452 -0.089300 0.110467 0.000000
|
|
2.845151 8.535452 8.535452 -0.089300 0.110467 0.000000
|
|
8.535452 8.535452 8.535452 -0.089300 0.110467 0.000000
|
|
2.845151 0.000000 0.000000 0.089300 -0.000055 0.001516
|
|
8.535452 0.000000 0.000000 0.089300 -0.000055 0.001516
|
|
2.845151 5.690301 0.000000 0.089300 -0.000055 0.001516
|
|
8.535452 5.690301 0.000000 0.089300 -0.000055 0.001516
|
|
2.845151 0.000000 5.690301 0.089300 -0.000055 0.001516
|
|
8.535452 0.000000 5.690301 0.089300 -0.000055 0.001516
|
|
2.845151 5.690301 5.690301 0.089300 -0.000055 0.001516
|
|
8.535452 5.690301 5.690301 0.089300 -0.000055 0.001516
|
|
0.000000 2.845151 0.000000 0.094532 -0.110467 -0.001516
|
|
5.690301 2.845151 0.000000 0.094532 -0.110467 -0.001516
|
|
0.000000 8.535452 0.000000 0.094532 -0.110467 -0.001516
|
|
5.690301 8.535452 0.000000 0.094532 -0.110467 -0.001516
|
|
0.000000 2.845151 5.690301 0.094532 -0.110467 -0.001516
|
|
5.690301 2.845151 5.690301 0.094532 -0.110467 -0.001516
|
|
0.000000 8.535452 5.690301 0.094532 -0.110467 -0.001516
|
|
5.690301 8.535452 5.690301 0.094532 -0.110467 -0.001516
|
|
0.000000 0.000000 2.845151 -0.094532 0.000055 0.000000
|
|
5.690301 0.000000 2.845151 -0.094532 0.000055 0.000000
|
|
0.000000 5.690301 2.845151 -0.094532 0.000055 0.000000
|
|
5.690301 5.690301 2.845151 -0.094532 0.000055 0.000000
|
|
0.000000 0.000000 8.535452 -0.094532 0.000055 0.000000
|
|
5.690301 0.000000 8.535452 -0.094532 0.000055 0.000000
|
|
0.000000 5.690301 8.535452 -0.094532 0.000055 0.000000
|
|
5.690301 5.690301 8.535452 -0.094532 0.000055 0.000000
|
|
|
|
57 f = 4.856473 THz 30.514123 2PiTHz 161.994512 cm-1 20.084767 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.025056 -0.076253 0.066744
|
|
5.690301 0.000000 0.000000 -0.025056 -0.076253 0.066744
|
|
0.000000 5.690301 0.000000 -0.025056 -0.076253 0.066744
|
|
5.690301 5.690301 0.000000 -0.025056 -0.076253 0.066744
|
|
0.000000 0.000000 5.690301 -0.025056 -0.076253 0.066744
|
|
5.690301 0.000000 5.690301 -0.025056 -0.076253 0.066744
|
|
0.000000 5.690301 5.690301 -0.025056 -0.076253 0.066744
|
|
5.690301 5.690301 5.690301 -0.025056 -0.076253 0.066744
|
|
0.000000 2.845151 2.845151 0.025056 0.119822 0.063006
|
|
5.690301 2.845151 2.845151 0.025056 0.119822 0.063006
|
|
0.000000 8.535452 2.845151 0.025056 0.119822 0.063006
|
|
5.690301 8.535452 2.845151 0.025056 0.119822 0.063006
|
|
0.000000 2.845151 8.535452 0.025056 0.119822 0.063006
|
|
5.690301 2.845151 8.535452 0.025056 0.119822 0.063006
|
|
0.000000 8.535452 8.535452 0.025056 0.119822 0.063006
|
|
5.690301 8.535452 8.535452 0.025056 0.119822 0.063006
|
|
2.845151 0.000000 2.845151 0.064496 0.076253 -0.063006
|
|
8.535452 0.000000 2.845151 0.064496 0.076253 -0.063006
|
|
2.845151 5.690301 2.845151 0.064496 0.076253 -0.063006
|
|
8.535452 5.690301 2.845151 0.064496 0.076253 -0.063006
|
|
2.845151 0.000000 8.535452 0.064496 0.076253 -0.063006
|
|
8.535452 0.000000 8.535452 0.064496 0.076253 -0.063006
|
|
2.845151 5.690301 8.535452 0.064496 0.076253 -0.063006
|
|
8.535452 5.690301 8.535452 0.064496 0.076253 -0.063006
|
|
2.845151 2.845151 0.000000 -0.064496 -0.119822 -0.066744
|
|
8.535452 2.845151 0.000000 -0.064496 -0.119822 -0.066744
|
|
2.845151 8.535452 0.000000 -0.064496 -0.119822 -0.066744
|
|
8.535452 8.535452 0.000000 -0.064496 -0.119822 -0.066744
|
|
2.845151 2.845151 5.690301 -0.064496 -0.119822 -0.066744
|
|
8.535452 2.845151 5.690301 -0.064496 -0.119822 -0.066744
|
|
2.845151 8.535452 5.690301 -0.064496 -0.119822 -0.066744
|
|
8.535452 8.535452 5.690301 -0.064496 -0.119822 -0.066744
|
|
2.845151 2.845151 2.845151 -0.023400 -0.071212 0.062332
|
|
8.535452 2.845151 2.845151 -0.023400 -0.071212 0.062332
|
|
2.845151 8.535452 2.845151 -0.023400 -0.071212 0.062332
|
|
8.535452 8.535452 2.845151 -0.023400 -0.071212 0.062332
|
|
2.845151 2.845151 8.535452 -0.023400 -0.071212 0.062332
|
|
8.535452 2.845151 8.535452 -0.023400 -0.071212 0.062332
|
|
2.845151 8.535452 8.535452 -0.023400 -0.071212 0.062332
|
|
8.535452 8.535452 8.535452 -0.023400 -0.071212 0.062332
|
|
2.845151 0.000000 0.000000 0.023400 0.111901 0.058842
|
|
8.535452 0.000000 0.000000 0.023400 0.111901 0.058842
|
|
2.845151 5.690301 0.000000 0.023400 0.111901 0.058842
|
|
8.535452 5.690301 0.000000 0.023400 0.111901 0.058842
|
|
2.845151 0.000000 5.690301 0.023400 0.111901 0.058842
|
|
8.535452 0.000000 5.690301 0.023400 0.111901 0.058842
|
|
2.845151 5.690301 5.690301 0.023400 0.111901 0.058842
|
|
8.535452 5.690301 5.690301 0.023400 0.111901 0.058842
|
|
0.000000 2.845151 0.000000 0.060233 0.071212 -0.058842
|
|
5.690301 2.845151 0.000000 0.060233 0.071212 -0.058842
|
|
0.000000 8.535452 0.000000 0.060233 0.071212 -0.058842
|
|
5.690301 8.535452 0.000000 0.060233 0.071212 -0.058842
|
|
0.000000 2.845151 5.690301 0.060233 0.071212 -0.058842
|
|
5.690301 2.845151 5.690301 0.060233 0.071212 -0.058842
|
|
0.000000 8.535452 5.690301 0.060233 0.071212 -0.058842
|
|
5.690301 8.535452 5.690301 0.060233 0.071212 -0.058842
|
|
0.000000 0.000000 2.845151 -0.060233 -0.111901 -0.062332
|
|
5.690301 0.000000 2.845151 -0.060233 -0.111901 -0.062332
|
|
0.000000 5.690301 2.845151 -0.060233 -0.111901 -0.062332
|
|
5.690301 5.690301 2.845151 -0.060233 -0.111901 -0.062332
|
|
0.000000 0.000000 8.535452 -0.060233 -0.111901 -0.062332
|
|
5.690301 0.000000 8.535452 -0.060233 -0.111901 -0.062332
|
|
0.000000 5.690301 8.535452 -0.060233 -0.111901 -0.062332
|
|
5.690301 5.690301 8.535452 -0.060233 -0.111901 -0.062332
|
|
|
|
58 f = 4.856473 THz 30.514123 2PiTHz 161.994512 cm-1 20.084767 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.085424 0.095625 0.008143
|
|
5.690301 0.000000 0.000000 0.085424 0.095625 0.008143
|
|
0.000000 5.690301 0.000000 0.085424 0.095625 0.008143
|
|
5.690301 5.690301 0.000000 0.085424 0.095625 0.008143
|
|
0.000000 0.000000 5.690301 0.085424 0.095625 0.008143
|
|
5.690301 0.000000 5.690301 0.085424 0.095625 0.008143
|
|
0.000000 5.690301 5.690301 0.085424 0.095625 0.008143
|
|
5.690301 5.690301 5.690301 0.085424 0.095625 0.008143
|
|
0.000000 2.845151 2.845151 -0.085424 0.116345 -0.049279
|
|
5.690301 2.845151 2.845151 -0.085424 0.116345 -0.049279
|
|
0.000000 8.535452 2.845151 -0.085424 0.116345 -0.049279
|
|
5.690301 8.535452 2.845151 -0.085424 0.116345 -0.049279
|
|
0.000000 2.845151 8.535452 -0.085424 0.116345 -0.049279
|
|
5.690301 2.845151 8.535452 -0.085424 0.116345 -0.049279
|
|
0.000000 8.535452 8.535452 -0.085424 0.116345 -0.049279
|
|
5.690301 8.535452 8.535452 -0.085424 0.116345 -0.049279
|
|
2.845151 0.000000 2.845151 -0.030191 -0.095625 0.049279
|
|
8.535452 0.000000 2.845151 -0.030191 -0.095625 0.049279
|
|
2.845151 5.690301 2.845151 -0.030191 -0.095625 0.049279
|
|
8.535452 5.690301 2.845151 -0.030191 -0.095625 0.049279
|
|
2.845151 0.000000 8.535452 -0.030191 -0.095625 0.049279
|
|
8.535452 0.000000 8.535452 -0.030191 -0.095625 0.049279
|
|
2.845151 5.690301 8.535452 -0.030191 -0.095625 0.049279
|
|
8.535452 5.690301 8.535452 -0.030191 -0.095625 0.049279
|
|
2.845151 2.845151 0.000000 0.030191 -0.116345 -0.008143
|
|
8.535452 2.845151 0.000000 0.030191 -0.116345 -0.008143
|
|
2.845151 8.535452 0.000000 0.030191 -0.116345 -0.008143
|
|
8.535452 8.535452 0.000000 0.030191 -0.116345 -0.008143
|
|
2.845151 2.845151 5.690301 0.030191 -0.116345 -0.008143
|
|
8.535452 2.845151 5.690301 0.030191 -0.116345 -0.008143
|
|
2.845151 8.535452 5.690301 0.030191 -0.116345 -0.008143
|
|
8.535452 8.535452 5.690301 0.030191 -0.116345 -0.008143
|
|
2.845151 2.845151 2.845151 0.079778 0.089304 0.007604
|
|
8.535452 2.845151 2.845151 0.079778 0.089304 0.007604
|
|
2.845151 8.535452 2.845151 0.079778 0.089304 0.007604
|
|
8.535452 8.535452 2.845151 0.079778 0.089304 0.007604
|
|
2.845151 2.845151 8.535452 0.079778 0.089304 0.007604
|
|
8.535452 2.845151 8.535452 0.079778 0.089304 0.007604
|
|
2.845151 8.535452 8.535452 0.079778 0.089304 0.007604
|
|
8.535452 8.535452 8.535452 0.079778 0.089304 0.007604
|
|
2.845151 0.000000 0.000000 -0.079778 0.108654 -0.046021
|
|
8.535452 0.000000 0.000000 -0.079778 0.108654 -0.046021
|
|
2.845151 5.690301 0.000000 -0.079778 0.108654 -0.046021
|
|
8.535452 5.690301 0.000000 -0.079778 0.108654 -0.046021
|
|
2.845151 0.000000 5.690301 -0.079778 0.108654 -0.046021
|
|
8.535452 0.000000 5.690301 -0.079778 0.108654 -0.046021
|
|
2.845151 5.690301 5.690301 -0.079778 0.108654 -0.046021
|
|
8.535452 5.690301 5.690301 -0.079778 0.108654 -0.046021
|
|
0.000000 2.845151 0.000000 -0.028195 -0.089304 0.046021
|
|
5.690301 2.845151 0.000000 -0.028195 -0.089304 0.046021
|
|
0.000000 8.535452 0.000000 -0.028195 -0.089304 0.046021
|
|
5.690301 8.535452 0.000000 -0.028195 -0.089304 0.046021
|
|
0.000000 2.845151 5.690301 -0.028195 -0.089304 0.046021
|
|
5.690301 2.845151 5.690301 -0.028195 -0.089304 0.046021
|
|
0.000000 8.535452 5.690301 -0.028195 -0.089304 0.046021
|
|
5.690301 8.535452 5.690301 -0.028195 -0.089304 0.046021
|
|
0.000000 0.000000 2.845151 0.028195 -0.108654 -0.007604
|
|
5.690301 0.000000 2.845151 0.028195 -0.108654 -0.007604
|
|
0.000000 5.690301 2.845151 0.028195 -0.108654 -0.007604
|
|
5.690301 5.690301 2.845151 0.028195 -0.108654 -0.007604
|
|
0.000000 0.000000 8.535452 0.028195 -0.108654 -0.007604
|
|
5.690301 0.000000 8.535452 0.028195 -0.108654 -0.007604
|
|
0.000000 5.690301 8.535452 0.028195 -0.108654 -0.007604
|
|
5.690301 5.690301 8.535452 0.028195 -0.108654 -0.007604
|
|
|
|
59 f = 4.856473 THz 30.514123 2PiTHz 161.994512 cm-1 20.084767 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.080928 -0.021146 0.080927
|
|
5.690301 0.000000 0.000000 0.080928 -0.021146 0.080927
|
|
0.000000 5.690301 0.000000 0.080928 -0.021146 0.080927
|
|
5.690301 5.690301 0.000000 0.080928 -0.021146 0.080927
|
|
0.000000 0.000000 5.690301 0.080928 -0.021146 0.080927
|
|
5.690301 0.000000 5.690301 0.080928 -0.021146 0.080927
|
|
0.000000 5.690301 5.690301 0.080928 -0.021146 0.080927
|
|
5.690301 5.690301 5.690301 0.080928 -0.021146 0.080927
|
|
0.000000 2.845151 2.845151 -0.080928 -0.054860 -0.079635
|
|
5.690301 2.845151 2.845151 -0.080928 -0.054860 -0.079635
|
|
0.000000 8.535452 2.845151 -0.080928 -0.054860 -0.079635
|
|
5.690301 8.535452 2.845151 -0.080928 -0.054860 -0.079635
|
|
0.000000 2.845151 8.535452 -0.080928 -0.054860 -0.079635
|
|
5.690301 2.845151 8.535452 -0.080928 -0.054860 -0.079635
|
|
0.000000 8.535452 8.535452 -0.080928 -0.054860 -0.079635
|
|
5.690301 8.535452 8.535452 -0.080928 -0.054860 -0.079635
|
|
2.845151 0.000000 2.845151 0.102405 0.021146 0.079635
|
|
8.535452 0.000000 2.845151 0.102405 0.021146 0.079635
|
|
2.845151 5.690301 2.845151 0.102405 0.021146 0.079635
|
|
8.535452 5.690301 2.845151 0.102405 0.021146 0.079635
|
|
2.845151 0.000000 8.535452 0.102405 0.021146 0.079635
|
|
8.535452 0.000000 8.535452 0.102405 0.021146 0.079635
|
|
2.845151 5.690301 8.535452 0.102405 0.021146 0.079635
|
|
8.535452 5.690301 8.535452 0.102405 0.021146 0.079635
|
|
2.845151 2.845151 0.000000 -0.102405 0.054860 -0.080927
|
|
8.535452 2.845151 0.000000 -0.102405 0.054860 -0.080927
|
|
2.845151 8.535452 0.000000 -0.102405 0.054860 -0.080927
|
|
8.535452 8.535452 0.000000 -0.102405 0.054860 -0.080927
|
|
2.845151 2.845151 5.690301 -0.102405 0.054860 -0.080927
|
|
8.535452 2.845151 5.690301 -0.102405 0.054860 -0.080927
|
|
2.845151 8.535452 5.690301 -0.102405 0.054860 -0.080927
|
|
8.535452 8.535452 5.690301 -0.102405 0.054860 -0.080927
|
|
2.845151 2.845151 2.845151 0.075578 -0.019748 0.075578
|
|
8.535452 2.845151 2.845151 0.075578 -0.019748 0.075578
|
|
2.845151 8.535452 2.845151 0.075578 -0.019748 0.075578
|
|
8.535452 8.535452 2.845151 0.075578 -0.019748 0.075578
|
|
2.845151 2.845151 8.535452 0.075578 -0.019748 0.075578
|
|
8.535452 2.845151 8.535452 0.075578 -0.019748 0.075578
|
|
2.845151 8.535452 8.535452 0.075578 -0.019748 0.075578
|
|
8.535452 8.535452 8.535452 0.075578 -0.019748 0.075578
|
|
2.845151 0.000000 0.000000 -0.075578 -0.051233 -0.074371
|
|
8.535452 0.000000 0.000000 -0.075578 -0.051233 -0.074371
|
|
2.845151 5.690301 0.000000 -0.075578 -0.051233 -0.074371
|
|
8.535452 5.690301 0.000000 -0.075578 -0.051233 -0.074371
|
|
2.845151 0.000000 5.690301 -0.075578 -0.051233 -0.074371
|
|
8.535452 0.000000 5.690301 -0.075578 -0.051233 -0.074371
|
|
2.845151 5.690301 5.690301 -0.075578 -0.051233 -0.074371
|
|
8.535452 5.690301 5.690301 -0.075578 -0.051233 -0.074371
|
|
0.000000 2.845151 0.000000 0.095636 0.019748 0.074371
|
|
5.690301 2.845151 0.000000 0.095636 0.019748 0.074371
|
|
0.000000 8.535452 0.000000 0.095636 0.019748 0.074371
|
|
5.690301 8.535452 0.000000 0.095636 0.019748 0.074371
|
|
0.000000 2.845151 5.690301 0.095636 0.019748 0.074371
|
|
5.690301 2.845151 5.690301 0.095636 0.019748 0.074371
|
|
0.000000 8.535452 5.690301 0.095636 0.019748 0.074371
|
|
5.690301 8.535452 5.690301 0.095636 0.019748 0.074371
|
|
0.000000 0.000000 2.845151 -0.095636 0.051233 -0.075578
|
|
5.690301 0.000000 2.845151 -0.095636 0.051233 -0.075578
|
|
0.000000 5.690301 2.845151 -0.095636 0.051233 -0.075578
|
|
5.690301 5.690301 2.845151 -0.095636 0.051233 -0.075578
|
|
0.000000 0.000000 8.535452 -0.095636 0.051233 -0.075578
|
|
5.690301 0.000000 8.535452 -0.095636 0.051233 -0.075578
|
|
0.000000 5.690301 8.535452 -0.095636 0.051233 -0.075578
|
|
5.690301 5.690301 8.535452 -0.095636 0.051233 -0.075578
|
|
|
|
60 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.029177 -0.107506 -0.052505
|
|
5.690301 0.000000 0.000000 -0.029177 -0.025729 0.072684
|
|
0.000000 5.690301 0.000000 -0.120256 -0.107506 -0.072684
|
|
5.690301 5.690301 0.000000 -0.120256 -0.025729 0.052505
|
|
0.000000 0.000000 5.690301 0.120256 0.025729 -0.052505
|
|
5.690301 0.000000 5.690301 0.120256 0.107506 0.072684
|
|
0.000000 5.690301 5.690301 0.029177 0.025729 -0.072684
|
|
5.690301 5.690301 5.690301 0.029177 0.107506 0.052505
|
|
0.000000 2.845151 2.845151 -0.082967 -0.065452 0.008422
|
|
5.690301 2.845151 2.845151 -0.082967 0.016325 0.133612
|
|
0.000000 8.535452 2.845151 -0.111184 -0.065452 -0.133612
|
|
5.690301 8.535452 2.845151 -0.111184 0.016325 -0.008422
|
|
0.000000 2.845151 8.535452 0.111184 -0.016325 0.008422
|
|
5.690301 2.845151 8.535452 0.111184 0.065452 0.133612
|
|
0.000000 8.535452 8.535452 0.082967 -0.016325 -0.133612
|
|
5.690301 8.535452 8.535452 0.082967 0.065452 -0.008422
|
|
2.845151 0.000000 2.845151 -0.051536 -0.015677 -0.040255
|
|
8.535452 0.000000 2.845151 -0.051536 -0.033450 0.060434
|
|
2.845151 5.690301 2.845151 -0.142615 -0.015677 -0.060434
|
|
8.535452 5.690301 2.845151 -0.142615 -0.033450 0.040255
|
|
2.845151 0.000000 8.535452 0.142615 0.033450 -0.040255
|
|
8.535452 0.000000 8.535452 0.142615 0.015677 0.060434
|
|
2.845151 5.690301 8.535452 0.051536 0.033450 -0.060434
|
|
8.535452 5.690301 8.535452 0.051536 0.015677 0.040255
|
|
2.845151 2.845151 0.000000 -0.060608 -0.057731 0.020673
|
|
8.535452 2.845151 0.000000 -0.060608 -0.075504 0.121361
|
|
2.845151 8.535452 0.000000 -0.088825 -0.057731 -0.121361
|
|
8.535452 8.535452 0.000000 -0.088825 -0.075504 -0.020673
|
|
2.845151 2.845151 5.690301 0.088825 0.075504 0.020673
|
|
8.535452 2.845151 5.690301 0.088825 0.057731 0.121361
|
|
2.845151 8.535452 5.690301 0.060608 0.075504 -0.121361
|
|
8.535452 8.535452 5.690301 0.060608 0.057731 -0.020673
|
|
2.845151 2.845151 2.845151 0.071958 0.013597 -0.017930
|
|
8.535452 2.845151 2.845151 0.071958 0.029011 -0.105257
|
|
2.845151 8.535452 2.845151 0.096430 0.013597 0.105257
|
|
8.535452 8.535452 2.845151 0.096430 0.029011 0.017930
|
|
2.845151 2.845151 8.535452 -0.096430 -0.029011 -0.017930
|
|
8.535452 2.845151 8.535452 -0.096430 -0.013597 -0.105257
|
|
2.845151 8.535452 8.535452 -0.071958 -0.029011 0.105257
|
|
8.535452 8.535452 8.535452 -0.071958 -0.013597 0.017930
|
|
2.845151 0.000000 0.000000 0.025305 0.050071 0.034913
|
|
8.535452 0.000000 0.000000 0.025305 0.065485 -0.052415
|
|
2.845151 5.690301 0.000000 0.104299 0.050071 0.052415
|
|
8.535452 5.690301 0.000000 0.104299 0.065485 -0.034913
|
|
2.845151 0.000000 5.690301 -0.104299 -0.065485 0.034913
|
|
8.535452 0.000000 5.690301 -0.104299 -0.050071 -0.052415
|
|
2.845151 5.690301 5.690301 -0.025305 -0.065485 0.052415
|
|
8.535452 5.690301 5.690301 -0.025305 -0.050071 -0.034913
|
|
0.000000 2.845151 0.000000 0.052566 0.093241 -0.007305
|
|
5.690301 2.845151 0.000000 0.052566 0.022315 -0.115882
|
|
0.000000 8.535452 0.000000 0.077038 0.093241 0.115882
|
|
5.690301 8.535452 0.000000 0.077038 0.022315 0.007305
|
|
0.000000 2.845151 5.690301 -0.077038 -0.022315 -0.007305
|
|
5.690301 2.845151 5.690301 -0.077038 -0.093241 -0.115882
|
|
0.000000 8.535452 5.690301 -0.052566 -0.022315 0.115882
|
|
5.690301 8.535452 5.690301 -0.052566 -0.093241 0.007305
|
|
0.000000 0.000000 2.845151 0.044697 0.056767 0.045538
|
|
5.690301 0.000000 2.845151 0.044697 -0.014159 -0.063039
|
|
0.000000 5.690301 2.845151 0.123691 0.056767 0.063039
|
|
5.690301 5.690301 2.845151 0.123691 -0.014159 -0.045538
|
|
0.000000 0.000000 8.535452 -0.123691 0.014159 0.045538
|
|
5.690301 0.000000 8.535452 -0.123691 -0.056767 -0.063039
|
|
0.000000 5.690301 8.535452 -0.044697 0.014159 0.063039
|
|
5.690301 5.690301 8.535452 -0.044697 -0.056767 -0.045538
|
|
|
|
61 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.084258 -0.040613 0.014922
|
|
5.690301 0.000000 0.000000 0.084258 -0.004650 -0.060481
|
|
0.000000 5.690301 0.000000 0.037152 -0.040613 0.060481
|
|
5.690301 5.690301 0.000000 0.037152 -0.004650 -0.014922
|
|
0.000000 0.000000 5.690301 -0.037152 0.004650 0.014922
|
|
5.690301 0.000000 5.690301 -0.037152 0.040613 -0.060481
|
|
0.000000 5.690301 5.690301 -0.084258 0.004650 0.060481
|
|
5.690301 5.690301 5.690301 -0.084258 0.040613 -0.014922
|
|
0.000000 2.845151 2.845151 -0.134655 -0.071002 -0.029002
|
|
5.690301 2.845151 2.845151 -0.134655 -0.035039 -0.104406
|
|
0.000000 8.535452 2.845151 -0.025533 -0.071002 0.104406
|
|
5.690301 8.535452 2.845151 -0.025533 -0.035039 0.029002
|
|
0.000000 2.845151 8.535452 0.025533 0.035039 -0.029002
|
|
5.690301 2.845151 8.535452 0.025533 0.071002 -0.104406
|
|
0.000000 8.535452 8.535452 0.134655 0.035039 0.104406
|
|
5.690301 8.535452 8.535452 0.134655 0.071002 0.029002
|
|
2.845151 0.000000 2.845151 -0.056541 -0.159989 -0.046413
|
|
8.535452 0.000000 2.845151 -0.056541 0.053948 0.000854
|
|
2.845151 5.690301 2.845151 -0.103647 -0.159989 -0.000854
|
|
8.535452 5.690301 2.845151 -0.103647 0.053948 0.046413
|
|
2.845151 0.000000 8.535452 0.103647 -0.053948 -0.046413
|
|
8.535452 0.000000 8.535452 0.103647 0.159989 0.000854
|
|
2.845151 5.690301 8.535452 0.056541 -0.053948 -0.000854
|
|
8.535452 5.690301 8.535452 0.056541 0.159989 0.046413
|
|
2.845151 2.845151 0.000000 0.006144 -0.129600 -0.090338
|
|
8.535452 2.845151 0.000000 0.006144 0.084337 -0.043070
|
|
2.845151 8.535452 0.000000 0.115266 -0.129600 0.043070
|
|
8.535452 8.535452 0.000000 0.115266 0.084337 0.090338
|
|
2.845151 2.845151 5.690301 -0.115266 -0.084337 -0.090338
|
|
8.535452 2.845151 5.690301 -0.115266 0.129600 -0.043070
|
|
2.845151 8.535452 5.690301 -0.006144 -0.084337 0.043070
|
|
8.535452 8.535452 5.690301 -0.006144 0.129600 0.090338
|
|
2.845151 2.845151 2.845151 0.116787 0.138759 0.078350
|
|
8.535452 2.845151 2.845151 0.116787 -0.046789 0.037355
|
|
2.845151 8.535452 2.845151 0.022145 0.138759 -0.037355
|
|
8.535452 8.535452 2.845151 0.022145 -0.046789 -0.078350
|
|
2.845151 2.845151 8.535452 -0.022145 0.046789 0.078350
|
|
8.535452 2.845151 8.535452 -0.022145 -0.138759 0.037355
|
|
2.845151 8.535452 8.535452 -0.116787 0.046789 -0.037355
|
|
8.535452 8.535452 8.535452 -0.116787 -0.138759 -0.078350
|
|
2.845151 0.000000 0.000000 -0.073078 0.112403 0.040254
|
|
8.535452 0.000000 0.000000 -0.073078 -0.073146 -0.000741
|
|
2.845151 5.690301 0.000000 -0.032222 0.112403 0.000741
|
|
8.535452 5.690301 0.000000 -0.032222 -0.073146 -0.040254
|
|
2.845151 0.000000 5.690301 0.032222 0.073146 0.040254
|
|
8.535452 0.000000 5.690301 0.032222 -0.112403 -0.000741
|
|
2.845151 5.690301 5.690301 0.073078 0.073146 0.000741
|
|
8.535452 5.690301 5.690301 0.073078 -0.112403 -0.040254
|
|
0.000000 2.845151 0.000000 -0.005329 0.035224 0.025154
|
|
5.690301 2.845151 0.000000 -0.005329 0.004033 0.090552
|
|
0.000000 8.535452 0.000000 -0.099971 0.035224 -0.090552
|
|
5.690301 8.535452 0.000000 -0.099971 0.004033 -0.025154
|
|
0.000000 2.845151 5.690301 0.099971 -0.004033 0.025154
|
|
5.690301 2.845151 5.690301 0.099971 -0.035224 0.090552
|
|
0.000000 8.535452 5.690301 0.005329 -0.004033 -0.090552
|
|
5.690301 8.535452 5.690301 0.005329 -0.035224 -0.025154
|
|
0.000000 0.000000 2.845151 0.049038 0.061581 -0.012942
|
|
5.690301 0.000000 2.845151 0.049038 0.030389 0.052456
|
|
0.000000 5.690301 2.845151 0.089894 0.061581 -0.052456
|
|
5.690301 5.690301 2.845151 0.089894 0.030389 0.012942
|
|
0.000000 0.000000 8.535452 -0.089894 -0.030389 -0.012942
|
|
5.690301 0.000000 8.535452 -0.089894 -0.061581 0.052456
|
|
0.000000 5.690301 8.535452 -0.049038 -0.030389 -0.052456
|
|
5.690301 5.690301 8.535452 -0.049038 -0.061581 0.012942
|
|
|
|
62 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.053259 -0.026744 -0.008515
|
|
5.690301 0.000000 0.000000 -0.053259 -0.022817 0.084165
|
|
0.000000 5.690301 0.000000 -0.127964 -0.026744 -0.084165
|
|
5.690301 5.690301 0.000000 -0.127964 -0.022817 0.008515
|
|
0.000000 0.000000 5.690301 0.127964 0.022817 -0.008515
|
|
5.690301 0.000000 5.690301 0.127964 0.026744 0.084165
|
|
0.000000 5.690301 5.690301 0.053259 0.022817 -0.084165
|
|
5.690301 5.690301 5.690301 0.053259 0.026744 0.008515
|
|
0.000000 2.845151 2.845151 0.001159 0.009177 -0.180185
|
|
5.690301 2.845151 2.845151 0.001159 0.013104 -0.087505
|
|
0.000000 8.535452 2.845151 0.082982 0.009177 0.087505
|
|
5.690301 8.535452 2.845151 0.082982 0.013104 0.180185
|
|
0.000000 2.845151 8.535452 -0.082982 -0.013104 -0.180185
|
|
5.690301 2.845151 8.535452 -0.082982 -0.009177 -0.087505
|
|
0.000000 8.535452 8.535452 -0.001159 -0.013104 0.087505
|
|
5.690301 8.535452 8.535452 -0.001159 -0.009177 0.180185
|
|
2.845151 0.000000 2.845151 0.079423 0.020273 0.020457
|
|
8.535452 0.000000 2.845151 0.079423 0.002007 0.055193
|
|
2.845151 5.690301 2.845151 0.004718 0.020273 -0.055193
|
|
8.535452 5.690301 2.845151 0.004718 0.002007 -0.020457
|
|
2.845151 0.000000 8.535452 -0.004718 -0.002007 0.020457
|
|
8.535452 0.000000 8.535452 -0.004718 -0.020273 0.055193
|
|
2.845151 5.690301 8.535452 -0.079423 -0.002007 -0.055193
|
|
8.535452 5.690301 8.535452 -0.079423 -0.020273 -0.020457
|
|
2.845151 2.845151 0.000000 -0.131524 -0.015647 -0.151213
|
|
8.535452 2.845151 0.000000 -0.131524 -0.033914 -0.116477
|
|
2.845151 8.535452 0.000000 -0.049700 -0.015647 0.116477
|
|
8.535452 8.535452 0.000000 -0.049700 -0.033914 0.151213
|
|
2.845151 2.845151 5.690301 0.049700 0.033914 -0.151213
|
|
8.535452 2.845151 5.690301 0.049700 0.015647 -0.116477
|
|
2.845151 8.535452 5.690301 0.131524 0.033914 0.116477
|
|
8.535452 8.535452 5.690301 0.131524 0.015647 0.151213
|
|
2.845151 2.845151 2.845151 -0.001005 -0.017583 0.131148
|
|
8.535452 2.845151 2.845151 -0.001005 -0.001741 0.101021
|
|
2.845151 8.535452 2.845151 -0.071971 -0.017583 -0.101021
|
|
8.535452 8.535452 2.845151 -0.071971 -0.001741 -0.131148
|
|
2.845151 2.845151 8.535452 0.071971 0.001741 0.131148
|
|
8.535452 2.845151 8.535452 0.071971 0.017583 0.101021
|
|
2.845151 8.535452 8.535452 0.001005 0.001741 -0.101021
|
|
8.535452 8.535452 8.535452 0.001005 0.017583 -0.131148
|
|
2.845151 0.000000 0.000000 0.046192 0.013571 -0.017742
|
|
8.535452 0.000000 0.000000 0.046192 0.029414 -0.047869
|
|
2.845151 5.690301 0.000000 0.110984 0.013571 0.047869
|
|
8.535452 5.690301 0.000000 0.110984 0.029414 0.017742
|
|
2.845151 0.000000 5.690301 -0.110984 -0.029414 -0.017742
|
|
8.535452 0.000000 5.690301 -0.110984 -0.013571 -0.047869
|
|
2.845151 5.690301 5.690301 -0.046192 -0.029414 0.047869
|
|
8.535452 5.690301 5.690301 -0.046192 -0.013571 0.017742
|
|
0.000000 2.845151 0.000000 0.114071 0.023195 0.156275
|
|
5.690301 2.845151 0.000000 0.114071 0.019789 0.075894
|
|
0.000000 8.535452 0.000000 0.043105 0.023195 -0.075894
|
|
5.690301 8.535452 0.000000 0.043105 0.019789 -0.156275
|
|
0.000000 2.845151 5.690301 -0.043105 -0.019789 0.156275
|
|
5.690301 2.845151 5.690301 -0.043105 -0.023195 0.075894
|
|
0.000000 8.535452 5.690301 -0.114071 -0.019789 -0.075894
|
|
5.690301 8.535452 5.690301 -0.114071 -0.023195 -0.156275
|
|
0.000000 0.000000 2.845151 -0.068884 -0.007959 0.007385
|
|
5.690301 0.000000 2.845151 -0.068884 -0.011365 -0.072997
|
|
0.000000 5.690301 2.845151 -0.004092 -0.007959 0.072997
|
|
5.690301 5.690301 2.845151 -0.004092 -0.011365 -0.007385
|
|
0.000000 0.000000 8.535452 0.004092 0.011365 0.007385
|
|
5.690301 0.000000 8.535452 0.004092 0.007959 -0.072997
|
|
0.000000 5.690301 8.535452 0.068884 0.011365 0.072997
|
|
5.690301 5.690301 8.535452 0.068884 0.007959 -0.007385
|
|
|
|
63 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.095829 -0.151159 0.009691
|
|
5.690301 0.000000 0.000000 0.095829 0.138876 -0.072068
|
|
0.000000 5.690301 0.000000 -0.051060 -0.151159 0.072068
|
|
5.690301 5.690301 0.000000 -0.051060 0.138876 -0.009691
|
|
0.000000 0.000000 5.690301 0.051060 -0.138876 0.009691
|
|
5.690301 0.000000 5.690301 0.051060 0.151159 -0.072068
|
|
0.000000 5.690301 5.690301 -0.095829 -0.138876 0.072068
|
|
5.690301 5.690301 5.690301 -0.095829 0.151159 -0.009691
|
|
0.000000 2.845151 2.845151 0.038053 -0.144083 0.057259
|
|
5.690301 2.845151 2.845151 0.038053 0.145952 -0.024500
|
|
0.000000 8.535452 2.845151 0.090952 -0.144083 0.024500
|
|
5.690301 8.535452 2.845151 0.090952 0.145952 -0.057259
|
|
0.000000 2.845151 8.535452 -0.090952 -0.145952 0.057259
|
|
5.690301 2.845151 8.535452 -0.090952 0.144083 -0.024500
|
|
0.000000 8.535452 8.535452 -0.038053 -0.145952 0.024500
|
|
5.690301 8.535452 8.535452 -0.038053 0.144083 -0.057259
|
|
2.845151 0.000000 2.845151 0.137947 0.031431 -0.032899
|
|
8.535452 0.000000 2.845151 0.137947 -0.029561 -0.029478
|
|
2.845151 5.690301 2.845151 -0.008942 0.031431 0.029478
|
|
8.535452 5.690301 2.845151 -0.008942 -0.029561 0.032899
|
|
2.845151 0.000000 8.535452 0.008942 0.029561 -0.032899
|
|
8.535452 0.000000 8.535452 0.008942 -0.031431 -0.029478
|
|
2.845151 5.690301 8.535452 -0.137947 0.029561 0.029478
|
|
8.535452 5.690301 8.535452 -0.137947 -0.031431 0.032899
|
|
2.845151 2.845151 0.000000 -0.004065 0.024354 0.014669
|
|
8.535452 2.845151 0.000000 -0.004065 -0.036638 0.018090
|
|
2.845151 8.535452 0.000000 0.048834 0.024354 -0.018090
|
|
8.535452 8.535452 0.000000 0.048834 -0.036638 -0.014669
|
|
2.845151 2.845151 5.690301 -0.048834 0.036638 0.014669
|
|
8.535452 2.845151 5.690301 -0.048834 -0.024354 0.018090
|
|
2.845151 8.535452 5.690301 0.004065 0.036638 -0.018090
|
|
8.535452 8.535452 5.690301 0.004065 -0.024354 -0.014669
|
|
2.845151 2.845151 2.845151 -0.033004 -0.027260 -0.012723
|
|
8.535452 2.845151 2.845151 -0.033004 0.025639 -0.015690
|
|
2.845151 8.535452 2.845151 -0.078883 -0.027260 0.015690
|
|
8.535452 8.535452 2.845151 -0.078883 0.025639 0.012723
|
|
2.845151 2.845151 8.535452 0.078883 -0.025639 -0.012723
|
|
8.535452 2.845151 8.535452 0.078883 0.027260 -0.015690
|
|
2.845151 8.535452 8.535452 0.033004 -0.025639 0.015690
|
|
8.535452 8.535452 8.535452 0.033004 0.027260 0.012723
|
|
2.845151 0.000000 0.000000 -0.083113 -0.021123 0.028533
|
|
8.535452 0.000000 0.000000 -0.083113 0.031776 0.025566
|
|
2.845151 5.690301 0.000000 0.044285 -0.021123 -0.025566
|
|
8.535452 5.690301 0.000000 0.044285 0.031776 -0.028533
|
|
2.845151 0.000000 5.690301 -0.044285 -0.031776 0.028533
|
|
8.535452 0.000000 5.690301 -0.044285 0.021123 0.025566
|
|
2.845151 5.690301 5.690301 0.083113 -0.031776 -0.025566
|
|
8.535452 5.690301 5.690301 0.083113 0.021123 -0.028533
|
|
0.000000 2.845151 0.000000 0.003526 0.131101 -0.049661
|
|
5.690301 2.845151 0.000000 0.003526 -0.120448 0.021249
|
|
0.000000 8.535452 0.000000 -0.042354 0.131101 -0.021249
|
|
5.690301 8.535452 0.000000 -0.042354 -0.120448 0.049661
|
|
0.000000 2.845151 5.690301 0.042354 0.120448 -0.049661
|
|
5.690301 2.845151 5.690301 0.042354 -0.131101 0.021249
|
|
0.000000 8.535452 5.690301 -0.003526 0.120448 -0.021249
|
|
5.690301 8.535452 5.690301 -0.003526 -0.131101 0.049661
|
|
0.000000 0.000000 2.845151 -0.119642 0.124964 -0.008405
|
|
5.690301 0.000000 2.845151 -0.119642 -0.126585 0.062505
|
|
0.000000 5.690301 2.845151 0.007755 0.124964 -0.062505
|
|
5.690301 5.690301 2.845151 0.007755 -0.126585 0.008405
|
|
0.000000 0.000000 8.535452 -0.007755 0.126585 -0.008405
|
|
5.690301 0.000000 8.535452 -0.007755 -0.124964 0.062505
|
|
0.000000 5.690301 8.535452 0.119642 0.126585 -0.062505
|
|
5.690301 5.690301 8.535452 0.119642 -0.124964 0.008405
|
|
|
|
64 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.058912 -0.002933 0.010806
|
|
5.690301 0.000000 0.000000 -0.058912 -0.058756 -0.193354
|
|
0.000000 5.690301 0.000000 -0.021774 -0.002933 0.193354
|
|
5.690301 5.690301 0.000000 -0.021774 -0.058756 -0.010806
|
|
0.000000 0.000000 5.690301 0.021774 0.058756 0.010806
|
|
5.690301 0.000000 5.690301 0.021774 0.002933 -0.193354
|
|
0.000000 5.690301 5.690301 0.058912 0.058756 0.193354
|
|
5.690301 5.690301 5.690301 0.058912 0.002933 -0.010806
|
|
0.000000 2.845151 2.845151 -0.015913 0.017778 0.061031
|
|
5.690301 2.845151 2.845151 -0.015913 -0.038044 -0.143129
|
|
0.000000 8.535452 2.845151 -0.058398 0.017778 0.143129
|
|
5.690301 8.535452 2.845151 -0.058398 -0.038044 -0.061031
|
|
0.000000 2.845151 8.535452 0.058398 0.038044 0.061031
|
|
5.690301 2.845151 8.535452 0.058398 -0.017778 -0.143129
|
|
0.000000 8.535452 8.535452 0.015913 0.038044 0.143129
|
|
5.690301 8.535452 8.535452 0.015913 -0.017778 -0.061031
|
|
2.845151 0.000000 2.845151 -0.055724 0.077438 -0.135170
|
|
8.535452 0.000000 2.845151 -0.055724 -0.097704 -0.047377
|
|
2.845151 5.690301 2.845151 -0.018587 0.077438 0.047377
|
|
8.535452 5.690301 2.845151 -0.018587 -0.097704 0.135170
|
|
2.845151 0.000000 8.535452 0.018587 0.097704 -0.135170
|
|
8.535452 0.000000 8.535452 0.018587 -0.077438 -0.047377
|
|
2.845151 5.690301 8.535452 0.055724 0.097704 0.047377
|
|
8.535452 5.690301 8.535452 0.055724 -0.077438 0.135170
|
|
2.845151 2.845151 0.000000 -0.019100 0.056726 -0.084946
|
|
8.535452 2.845151 0.000000 -0.019100 -0.118415 0.002847
|
|
2.845151 8.535452 0.000000 -0.061586 0.056726 -0.002847
|
|
8.535452 8.535452 0.000000 -0.061586 -0.118415 0.084946
|
|
2.845151 2.845151 5.690301 0.061586 0.118415 -0.084946
|
|
8.535452 2.845151 5.690301 0.061586 -0.056726 0.002847
|
|
2.845151 8.535452 5.690301 0.019100 0.118415 -0.002847
|
|
8.535452 8.535452 5.690301 0.019100 -0.056726 0.084946
|
|
2.845151 2.845151 2.845151 0.013801 -0.067162 0.073674
|
|
8.535452 2.845151 2.845151 0.013801 0.084739 -0.002470
|
|
2.845151 8.535452 2.845151 0.050649 -0.067162 0.002470
|
|
8.535452 8.535452 2.845151 0.050649 0.084739 -0.073674
|
|
2.845151 2.845151 8.535452 -0.050649 -0.084739 0.073674
|
|
8.535452 2.845151 8.535452 -0.050649 0.067162 -0.002470
|
|
2.845151 8.535452 8.535452 -0.013801 -0.084739 0.002470
|
|
8.535452 8.535452 8.535452 -0.013801 0.067162 -0.073674
|
|
2.845151 0.000000 0.000000 0.051094 -0.049199 0.117234
|
|
8.535452 0.000000 0.000000 0.051094 0.102702 0.041091
|
|
2.845151 5.690301 0.000000 0.018885 -0.049199 -0.041091
|
|
8.535452 5.690301 0.000000 0.018885 0.102702 -0.117234
|
|
2.845151 0.000000 5.690301 -0.018885 -0.102702 0.117234
|
|
8.535452 0.000000 5.690301 -0.018885 0.049199 0.041091
|
|
2.845151 5.690301 5.690301 -0.051094 -0.102702 -0.041091
|
|
8.535452 5.690301 5.690301 -0.051094 0.049199 -0.117234
|
|
0.000000 2.845151 0.000000 0.016566 0.002544 -0.052933
|
|
5.690301 2.845151 0.000000 0.016566 0.050959 0.124137
|
|
0.000000 8.535452 0.000000 0.053413 0.002544 -0.124137
|
|
5.690301 8.535452 0.000000 0.053413 0.050959 0.052933
|
|
0.000000 2.845151 5.690301 -0.053413 -0.050959 -0.052933
|
|
5.690301 2.845151 5.690301 -0.053413 -0.002544 0.124137
|
|
0.000000 8.535452 5.690301 -0.016566 -0.050959 -0.124137
|
|
5.690301 8.535452 5.690301 -0.016566 -0.002544 0.052933
|
|
0.000000 0.000000 2.845151 0.048330 -0.015419 -0.009372
|
|
5.690301 0.000000 2.845151 0.048330 0.032996 0.167697
|
|
0.000000 5.690301 2.845151 0.016120 -0.015419 -0.167697
|
|
5.690301 5.690301 2.845151 0.016120 0.032996 0.009372
|
|
0.000000 0.000000 8.535452 -0.016120 -0.032996 -0.009372
|
|
5.690301 0.000000 8.535452 -0.016120 0.015419 0.167697
|
|
0.000000 5.690301 8.535452 -0.048330 -0.032996 -0.167697
|
|
5.690301 5.690301 8.535452 -0.048330 0.015419 0.009372
|
|
|
|
65 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.152135 0.103637 0.117542
|
|
5.690301 0.000000 0.000000 0.152135 -0.022360 0.019495
|
|
0.000000 5.690301 0.000000 -0.116860 0.103637 -0.019495
|
|
5.690301 5.690301 0.000000 -0.116860 -0.022360 -0.117542
|
|
0.000000 0.000000 5.690301 0.116860 0.022360 0.117542
|
|
5.690301 0.000000 5.690301 0.116860 -0.103637 0.019495
|
|
0.000000 5.690301 5.690301 -0.152135 0.022360 -0.019495
|
|
5.690301 5.690301 5.690301 -0.152135 -0.103637 -0.117542
|
|
0.000000 2.845151 2.845151 -0.020387 0.035794 0.053645
|
|
5.690301 2.845151 2.845151 -0.020387 -0.090202 -0.044402
|
|
0.000000 8.535452 2.845151 -0.037917 0.035794 0.044402
|
|
5.690301 8.535452 2.845151 -0.037917 -0.090202 -0.053645
|
|
0.000000 2.845151 8.535452 0.037917 0.090202 0.053645
|
|
5.690301 2.845151 8.535452 0.037917 -0.035794 -0.044402
|
|
0.000000 8.535452 8.535452 0.020387 0.090202 0.044402
|
|
5.690301 8.535452 8.535452 0.020387 -0.035794 -0.053645
|
|
2.845151 0.000000 2.845151 0.105345 0.017329 0.098164
|
|
8.535452 0.000000 2.845151 0.105345 -0.071737 0.038872
|
|
2.845151 5.690301 2.845151 -0.163649 0.017329 -0.038872
|
|
8.535452 5.690301 2.845151 -0.163649 -0.071737 -0.098164
|
|
2.845151 0.000000 8.535452 0.163649 0.071737 0.098164
|
|
8.535452 0.000000 8.535452 0.163649 -0.017329 0.038872
|
|
2.845151 5.690301 8.535452 -0.105345 0.071737 -0.038872
|
|
8.535452 5.690301 8.535452 -0.105345 -0.017329 -0.098164
|
|
2.845151 2.845151 0.000000 0.026402 0.085171 0.034268
|
|
8.535452 2.845151 0.000000 0.026402 -0.003895 -0.025024
|
|
2.845151 8.535452 0.000000 0.008873 0.085171 0.025024
|
|
8.535452 8.535452 0.000000 0.008873 -0.003895 -0.034268
|
|
2.845151 2.845151 5.690301 -0.008873 0.003895 0.034268
|
|
8.535452 2.845151 5.690301 -0.008873 -0.085171 -0.025024
|
|
2.845151 8.535452 5.690301 -0.026402 0.003895 0.025024
|
|
8.535452 8.535452 5.690301 -0.026402 -0.085171 -0.034268
|
|
2.845151 2.845151 2.845151 0.017682 -0.015030 -0.029721
|
|
8.535452 2.845151 2.845151 0.017682 0.062218 0.021704
|
|
2.845151 8.535452 2.845151 0.032885 -0.015030 -0.021704
|
|
8.535452 8.535452 2.845151 0.032885 0.062218 0.029721
|
|
2.845151 2.845151 8.535452 -0.032885 -0.062218 -0.029721
|
|
8.535452 2.845151 8.535452 -0.032885 0.015030 0.021704
|
|
2.845151 8.535452 8.535452 -0.017682 -0.062218 -0.021704
|
|
8.535452 8.535452 8.535452 -0.017682 0.015030 0.029721
|
|
2.845151 0.000000 0.000000 -0.131948 -0.073870 -0.085138
|
|
8.535452 0.000000 0.000000 -0.131948 0.003378 -0.033714
|
|
2.845151 5.690301 0.000000 0.101353 -0.073870 0.033714
|
|
8.535452 5.690301 0.000000 0.101353 0.003378 0.085138
|
|
2.845151 0.000000 5.690301 -0.101353 -0.003378 -0.085138
|
|
8.535452 0.000000 5.690301 -0.101353 0.073870 -0.033714
|
|
2.845151 5.690301 5.690301 0.131948 -0.003378 0.033714
|
|
8.535452 5.690301 5.690301 0.131948 0.073870 0.085138
|
|
0.000000 2.845151 0.000000 -0.022899 -0.089885 -0.046527
|
|
5.690301 2.845151 0.000000 -0.022899 0.019393 0.038510
|
|
0.000000 8.535452 0.000000 -0.007696 -0.089885 -0.038510
|
|
5.690301 8.535452 0.000000 -0.007696 0.019393 0.046527
|
|
0.000000 2.845151 5.690301 0.007696 -0.019393 -0.046527
|
|
5.690301 2.845151 5.690301 0.007696 0.089885 0.038510
|
|
0.000000 8.535452 5.690301 0.022899 -0.019393 -0.038510
|
|
5.690301 8.535452 5.690301 0.022899 0.089885 0.046527
|
|
0.000000 0.000000 2.845151 -0.091367 -0.031045 -0.101945
|
|
5.690301 0.000000 2.845151 -0.091367 0.078233 -0.016908
|
|
0.000000 5.690301 2.845151 0.141934 -0.031045 0.016908
|
|
5.690301 5.690301 2.845151 0.141934 0.078233 0.101945
|
|
0.000000 0.000000 8.535452 -0.141934 -0.078233 -0.101945
|
|
5.690301 0.000000 8.535452 -0.141934 0.031045 -0.016908
|
|
0.000000 5.690301 8.535452 0.091367 -0.078233 0.016908
|
|
5.690301 5.690301 8.535452 0.091367 0.031045 0.101945
|
|
|
|
66 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.040074 0.066432 -0.178243
|
|
5.690301 0.000000 0.000000 0.040074 0.082064 0.011921
|
|
0.000000 5.690301 0.000000 0.003788 0.066432 -0.011921
|
|
5.690301 5.690301 0.000000 0.003788 0.082064 0.178243
|
|
0.000000 0.000000 5.690301 -0.003788 -0.082064 -0.178243
|
|
5.690301 0.000000 5.690301 -0.003788 -0.066432 0.011921
|
|
0.000000 5.690301 5.690301 -0.040074 -0.082064 -0.011921
|
|
5.690301 5.690301 5.690301 -0.040074 -0.066432 0.178243
|
|
0.000000 2.845151 2.845151 0.035329 -0.100714 -0.131772
|
|
5.690301 2.845151 2.845151 0.035329 -0.085082 0.058391
|
|
0.000000 8.535452 2.845151 -0.048851 -0.100714 -0.058391
|
|
5.690301 8.535452 2.845151 -0.048851 -0.085082 0.131772
|
|
0.000000 2.845151 8.535452 0.048851 0.085082 -0.131772
|
|
5.690301 2.845151 8.535452 0.048851 0.100714 0.058391
|
|
0.000000 8.535452 8.535452 -0.035329 0.085082 -0.058391
|
|
5.690301 8.535452 8.535452 -0.035329 0.100714 0.131772
|
|
2.845151 0.000000 2.845151 0.011382 -0.058124 -0.065107
|
|
8.535452 0.000000 2.845151 0.011382 -0.127672 -0.101216
|
|
2.845151 5.690301 2.845151 -0.024903 -0.058124 0.101216
|
|
8.535452 5.690301 2.845151 -0.024903 -0.127672 0.065107
|
|
2.845151 0.000000 8.535452 0.024903 0.127672 -0.065107
|
|
8.535452 0.000000 8.535452 0.024903 0.058124 -0.101216
|
|
2.845151 5.690301 8.535452 -0.011382 0.127672 0.101216
|
|
8.535452 5.690301 8.535452 -0.011382 0.058124 0.065107
|
|
2.845151 2.845151 0.000000 0.064021 0.109022 -0.018636
|
|
8.535452 2.845151 0.000000 0.064021 0.039474 -0.054745
|
|
2.845151 8.535452 0.000000 -0.020159 0.109022 0.054745
|
|
8.535452 8.535452 0.000000 -0.020159 0.039474 0.018636
|
|
2.845151 2.845151 5.690301 0.020159 -0.039474 -0.018636
|
|
8.535452 2.845151 5.690301 0.020159 -0.109022 -0.054745
|
|
2.845151 8.535452 5.690301 -0.064021 -0.039474 0.054745
|
|
8.535452 8.535452 5.690301 -0.064021 -0.109022 0.018636
|
|
2.845151 2.845151 2.845151 -0.030641 0.050411 0.016163
|
|
8.535452 2.845151 2.845151 -0.030641 0.110731 0.047480
|
|
2.845151 8.535452 2.845151 0.042368 0.050411 -0.047480
|
|
8.535452 8.535452 2.845151 0.042368 0.110731 -0.016163
|
|
2.845151 2.845151 8.535452 -0.042368 -0.110731 0.016163
|
|
8.535452 2.845151 8.535452 -0.042368 -0.050411 0.047480
|
|
2.845151 8.535452 8.535452 0.030641 -0.110731 -0.047480
|
|
8.535452 8.535452 8.535452 0.030641 -0.050411 -0.016163
|
|
2.845151 0.000000 0.000000 -0.034756 -0.094555 0.056468
|
|
8.535452 0.000000 0.000000 -0.034756 -0.034236 0.087785
|
|
2.845151 5.690301 0.000000 -0.003286 -0.094555 -0.087785
|
|
8.535452 5.690301 0.000000 -0.003286 -0.034236 -0.056468
|
|
2.845151 0.000000 5.690301 0.003286 0.034236 0.056468
|
|
8.535452 0.000000 5.690301 0.003286 0.094555 0.087785
|
|
2.845151 5.690301 5.690301 0.034756 0.034236 -0.087785
|
|
8.535452 5.690301 5.690301 0.034756 0.094555 -0.056468
|
|
0.000000 2.845151 0.000000 -0.055526 -0.057617 0.114287
|
|
5.690301 2.845151 0.000000 -0.055526 -0.071174 -0.050643
|
|
0.000000 8.535452 0.000000 0.017484 -0.057617 0.050643
|
|
5.690301 8.535452 0.000000 0.017484 -0.071174 -0.114287
|
|
0.000000 2.845151 5.690301 -0.017484 0.071174 0.114287
|
|
5.690301 2.845151 5.690301 -0.017484 0.057617 -0.050643
|
|
0.000000 8.535452 5.690301 0.055526 0.071174 0.050643
|
|
5.690301 8.535452 5.690301 0.055526 0.057617 -0.114287
|
|
0.000000 0.000000 2.845151 -0.009872 0.087350 0.154591
|
|
5.690301 0.000000 2.845151 -0.009872 0.073792 -0.010339
|
|
0.000000 5.690301 2.845151 0.021599 0.087350 0.010339
|
|
5.690301 5.690301 2.845151 0.021599 0.073792 -0.154591
|
|
0.000000 0.000000 8.535452 -0.021599 -0.073792 0.154591
|
|
5.690301 0.000000 8.535452 -0.021599 -0.087350 -0.010339
|
|
0.000000 5.690301 8.535452 0.009872 -0.073792 0.010339
|
|
5.690301 5.690301 8.535452 0.009872 -0.087350 -0.154591
|
|
|
|
67 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.072570 0.064350 -0.037784
|
|
5.690301 0.000000 0.000000 0.072570 -0.005394 -0.015654
|
|
0.000000 5.690301 0.000000 -0.032452 0.064350 0.015654
|
|
5.690301 5.690301 0.000000 -0.032452 -0.005394 0.037784
|
|
0.000000 0.000000 5.690301 0.032452 0.005394 -0.037784
|
|
5.690301 0.000000 5.690301 0.032452 -0.064350 -0.015654
|
|
0.000000 5.690301 5.690301 -0.072570 0.005394 0.015654
|
|
5.690301 5.690301 5.690301 -0.072570 -0.064350 0.037784
|
|
0.000000 2.845151 2.845151 0.106292 0.079446 -0.003326
|
|
5.690301 2.845151 2.845151 0.106292 0.009702 0.018805
|
|
0.000000 8.535452 2.845151 -0.008144 0.079446 -0.018805
|
|
5.690301 8.535452 2.845151 -0.008144 0.009702 0.003326
|
|
0.000000 2.845151 8.535452 0.008144 -0.009702 -0.003326
|
|
5.690301 2.845151 8.535452 0.008144 -0.079446 0.018805
|
|
0.000000 8.535452 8.535452 -0.106292 -0.009702 -0.018805
|
|
5.690301 8.535452 8.535452 -0.106292 -0.079446 0.003326
|
|
2.845151 0.000000 2.845151 0.101585 -0.004853 -0.166061
|
|
8.535452 0.000000 2.845151 0.101585 0.094000 0.112623
|
|
2.845151 5.690301 2.845151 -0.003436 -0.004853 -0.112623
|
|
8.535452 5.690301 2.845151 -0.003436 0.094000 0.166061
|
|
2.845151 0.000000 8.535452 0.003436 -0.094000 -0.166061
|
|
8.535452 0.000000 8.535452 0.003436 0.004853 0.112623
|
|
2.845151 5.690301 8.535452 -0.101585 -0.094000 -0.112623
|
|
8.535452 5.690301 8.535452 -0.101585 0.004853 0.166061
|
|
2.845151 2.845151 0.000000 0.077277 -0.019949 -0.131602
|
|
8.535452 2.845151 0.000000 0.077277 0.078904 0.147081
|
|
2.845151 8.535452 0.000000 -0.037159 -0.019949 -0.147081
|
|
8.535452 8.535452 0.000000 -0.037159 0.078904 0.131602
|
|
2.845151 2.845151 5.690301 0.037159 -0.078904 -0.131602
|
|
8.535452 2.845151 5.690301 0.037159 0.019949 0.147081
|
|
2.845151 8.535452 5.690301 -0.077277 -0.078904 -0.147081
|
|
8.535452 8.535452 5.690301 -0.077277 0.019949 0.131602
|
|
2.845151 2.845151 2.845151 -0.092188 0.004209 0.114139
|
|
8.535452 2.845151 2.845151 -0.092188 -0.081527 -0.127565
|
|
2.845151 8.535452 2.845151 0.007063 0.004209 0.127565
|
|
8.535452 8.535452 2.845151 0.007063 -0.081527 -0.114139
|
|
2.845151 2.845151 8.535452 -0.007063 0.081527 0.114139
|
|
8.535452 2.845151 8.535452 -0.007063 -0.004209 -0.127565
|
|
2.845151 8.535452 8.535452 0.092188 0.081527 0.127565
|
|
8.535452 8.535452 8.535452 0.092188 -0.004209 -0.114139
|
|
2.845151 0.000000 0.000000 -0.062940 0.017302 0.144025
|
|
8.535452 0.000000 0.000000 -0.062940 -0.068434 -0.097678
|
|
2.845151 5.690301 0.000000 0.028146 0.017302 0.097678
|
|
8.535452 5.690301 0.000000 0.028146 -0.068434 -0.144025
|
|
2.845151 0.000000 5.690301 -0.028146 0.068434 0.144025
|
|
8.535452 0.000000 5.690301 -0.028146 -0.017302 -0.097678
|
|
2.845151 5.690301 5.690301 0.062940 0.068434 0.097678
|
|
8.535452 5.690301 5.690301 0.062940 -0.017302 -0.144025
|
|
0.000000 2.845151 0.000000 -0.067022 -0.055811 0.002884
|
|
5.690301 2.845151 0.000000 -0.067022 0.004679 -0.016310
|
|
0.000000 8.535452 0.000000 0.032228 -0.055811 0.016310
|
|
5.690301 8.535452 0.000000 0.032228 0.004679 -0.002884
|
|
0.000000 2.845151 5.690301 -0.032228 -0.004679 0.002884
|
|
5.690301 2.845151 5.690301 -0.032228 0.055811 -0.016310
|
|
0.000000 8.535452 5.690301 0.067022 -0.004679 0.016310
|
|
5.690301 8.535452 5.690301 0.067022 0.055811 -0.002884
|
|
0.000000 0.000000 2.845151 -0.088105 -0.068904 0.032770
|
|
5.690301 0.000000 2.845151 -0.088105 -0.008414 0.013577
|
|
0.000000 5.690301 2.845151 0.002980 -0.068904 -0.013577
|
|
5.690301 5.690301 2.845151 0.002980 -0.008414 -0.032770
|
|
0.000000 0.000000 8.535452 -0.002980 0.008414 0.032770
|
|
5.690301 0.000000 8.535452 -0.002980 0.068904 0.013577
|
|
0.000000 5.690301 8.535452 0.088105 0.008414 -0.013577
|
|
5.690301 5.690301 8.535452 0.088105 0.068904 -0.032770
|
|
|
|
68 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.045899 0.020434 0.111846
|
|
5.690301 0.000000 0.000000 -0.045899 0.122842 0.081359
|
|
0.000000 5.690301 0.000000 0.088028 0.020434 -0.081359
|
|
5.690301 5.690301 0.000000 0.088028 0.122842 -0.111846
|
|
0.000000 0.000000 5.690301 -0.088028 -0.122842 0.111846
|
|
5.690301 0.000000 5.690301 -0.088028 -0.020434 0.081359
|
|
0.000000 5.690301 5.690301 0.045899 -0.122842 -0.081359
|
|
5.690301 5.690301 5.690301 0.045899 -0.020434 -0.111846
|
|
0.000000 2.845151 2.845151 -0.039521 -0.092403 -0.002582
|
|
5.690301 2.845151 2.845151 -0.039521 0.010005 -0.033070
|
|
0.000000 8.535452 2.845151 -0.018541 -0.092403 0.033070
|
|
5.690301 8.535452 2.845151 -0.018541 0.010005 0.002582
|
|
0.000000 2.845151 8.535452 0.018541 -0.010005 -0.002582
|
|
5.690301 2.845151 8.535452 0.018541 0.092403 -0.033070
|
|
0.000000 8.535452 8.535452 0.039521 -0.010005 0.033070
|
|
5.690301 8.535452 8.535452 0.039521 0.092403 0.002582
|
|
2.845151 0.000000 2.845151 -0.095994 0.012158 0.009379
|
|
8.535452 0.000000 2.845151 -0.095994 -0.094556 0.183826
|
|
2.845151 5.690301 2.845151 0.037933 0.012158 -0.183826
|
|
8.535452 5.690301 2.845151 0.037933 -0.094556 -0.009379
|
|
2.845151 0.000000 8.535452 -0.037933 0.094556 0.009379
|
|
8.535452 0.000000 8.535452 -0.037933 -0.012158 0.183826
|
|
2.845151 5.690301 8.535452 0.095994 0.094556 -0.183826
|
|
8.535452 5.690301 8.535452 0.095994 -0.012158 -0.009379
|
|
2.845151 2.845151 0.000000 0.010574 0.124995 -0.105050
|
|
8.535452 2.845151 0.000000 0.010574 0.018281 0.069398
|
|
2.845151 8.535452 0.000000 0.031554 0.124995 -0.069398
|
|
8.535452 8.535452 0.000000 0.031554 0.018281 0.105050
|
|
2.845151 2.845151 5.690301 -0.031554 -0.018281 -0.105050
|
|
8.535452 2.845151 5.690301 -0.031554 -0.124995 0.069398
|
|
2.845151 8.535452 5.690301 -0.010574 -0.018281 -0.069398
|
|
8.535452 8.535452 5.690301 -0.010574 -0.124995 0.105050
|
|
2.845151 2.845151 2.845151 0.034277 -0.010545 0.091110
|
|
8.535452 2.845151 2.845151 0.034277 0.082009 -0.060189
|
|
2.845151 8.535452 2.845151 0.016080 -0.010545 0.060189
|
|
8.535452 8.535452 2.845151 0.016080 0.082009 -0.091110
|
|
2.845151 2.845151 8.535452 -0.016080 -0.082009 0.091110
|
|
8.535452 2.845151 8.535452 -0.016080 0.010545 -0.060189
|
|
2.845151 8.535452 8.535452 -0.034277 -0.082009 0.060189
|
|
8.535452 8.535452 8.535452 -0.034277 0.010545 -0.091110
|
|
2.845151 0.000000 0.000000 0.039809 -0.108409 -0.008134
|
|
8.535452 0.000000 0.000000 0.039809 -0.015855 -0.159434
|
|
2.845151 5.690301 0.000000 -0.076347 -0.108409 0.159434
|
|
8.535452 5.690301 0.000000 -0.076347 -0.015855 0.008134
|
|
2.845151 0.000000 5.690301 0.076347 0.015855 -0.008134
|
|
8.535452 0.000000 5.690301 0.076347 0.108409 -0.159434
|
|
2.845151 5.690301 5.690301 -0.039809 0.015855 0.159434
|
|
8.535452 5.690301 5.690301 -0.039809 0.108409 0.008134
|
|
0.000000 2.845151 0.000000 -0.009171 -0.017723 0.002240
|
|
5.690301 2.845151 0.000000 -0.009171 -0.106542 0.028682
|
|
0.000000 8.535452 0.000000 -0.027367 -0.017723 -0.028682
|
|
5.690301 8.535452 0.000000 -0.027367 -0.106542 -0.002240
|
|
0.000000 2.845151 5.690301 0.027367 0.106542 0.002240
|
|
5.690301 2.845151 5.690301 0.027367 0.017723 0.028682
|
|
0.000000 8.535452 5.690301 0.009171 0.106542 -0.028682
|
|
5.690301 8.535452 5.690301 0.009171 0.017723 -0.002240
|
|
0.000000 0.000000 2.845151 0.083256 0.080141 -0.097005
|
|
5.690301 0.000000 2.845151 0.083256 -0.008678 -0.070563
|
|
0.000000 5.690301 2.845151 -0.032899 0.080141 0.070563
|
|
5.690301 5.690301 2.845151 -0.032899 -0.008678 0.097005
|
|
0.000000 0.000000 8.535452 0.032899 0.008678 -0.097005
|
|
5.690301 0.000000 8.535452 0.032899 -0.080141 -0.070563
|
|
0.000000 5.690301 8.535452 -0.083256 0.008678 0.070563
|
|
5.690301 5.690301 8.535452 -0.083256 -0.080141 0.097005
|
|
|
|
69 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.093894 -0.102200 0.000383
|
|
5.690301 0.000000 0.000000 0.093894 -0.047013 0.061313
|
|
0.000000 5.690301 0.000000 0.089626 -0.102200 -0.061313
|
|
5.690301 5.690301 0.000000 0.089626 -0.047013 -0.000383
|
|
0.000000 0.000000 5.690301 -0.089626 0.047013 0.000383
|
|
5.690301 0.000000 5.690301 -0.089626 0.102200 0.061313
|
|
0.000000 5.690301 5.690301 -0.093894 0.047013 -0.061313
|
|
5.690301 5.690301 5.690301 -0.093894 0.102200 -0.000383
|
|
0.000000 2.845151 2.845151 0.060727 0.028751 -0.092675
|
|
5.690301 2.845151 2.845151 0.060727 0.083938 -0.031744
|
|
0.000000 8.535452 2.845151 -0.128799 0.028751 0.031744
|
|
5.690301 8.535452 2.845151 -0.128799 0.083938 0.092675
|
|
0.000000 2.845151 8.535452 0.128799 -0.083938 -0.092675
|
|
5.690301 2.845151 8.535452 0.128799 -0.028751 -0.031744
|
|
0.000000 8.535452 8.535452 -0.060727 -0.083938 0.031744
|
|
5.690301 8.535452 8.535452 -0.060727 -0.028751 0.092675
|
|
2.845151 0.000000 2.845151 -0.031902 0.096704 0.045854
|
|
8.535452 0.000000 2.845151 -0.031902 0.015984 0.015842
|
|
2.845151 5.690301 2.845151 -0.036170 0.096704 -0.015842
|
|
8.535452 5.690301 2.845151 -0.036170 0.015984 -0.045854
|
|
2.845151 0.000000 8.535452 0.036170 -0.015984 0.045854
|
|
8.535452 0.000000 8.535452 0.036170 -0.096704 0.015842
|
|
2.845151 5.690301 8.535452 0.031902 -0.015984 -0.015842
|
|
8.535452 5.690301 8.535452 0.031902 -0.096704 -0.045854
|
|
2.845151 2.845151 0.000000 0.186523 -0.034247 -0.047203
|
|
8.535452 2.845151 0.000000 0.186523 -0.114967 -0.077216
|
|
2.845151 8.535452 0.000000 -0.003003 -0.034247 0.077216
|
|
8.535452 8.535452 0.000000 -0.003003 -0.114967 0.047203
|
|
2.845151 2.845151 5.690301 0.003003 0.114967 -0.047203
|
|
8.535452 2.845151 5.690301 0.003003 0.034247 -0.077216
|
|
2.845151 8.535452 5.690301 -0.186523 0.114967 0.077216
|
|
8.535452 8.535452 5.690301 -0.186523 0.034247 0.047203
|
|
2.845151 2.845151 2.845151 -0.052668 -0.083872 0.040940
|
|
8.535452 2.845151 2.845151 -0.052668 -0.013863 0.066970
|
|
2.845151 8.535452 2.845151 0.111708 -0.083872 -0.066970
|
|
8.535452 8.535452 2.845151 0.111708 -0.013863 -0.040940
|
|
2.845151 2.845151 8.535452 -0.111708 0.013863 0.040940
|
|
8.535452 2.845151 8.535452 -0.111708 0.083872 0.066970
|
|
2.845151 8.535452 8.535452 0.052668 0.013863 -0.066970
|
|
8.535452 8.535452 8.535452 0.052668 0.083872 -0.040940
|
|
2.845151 0.000000 0.000000 -0.081435 0.029702 -0.039770
|
|
8.535452 0.000000 0.000000 -0.081435 0.099711 -0.013740
|
|
2.845151 5.690301 0.000000 -0.077734 0.029702 0.013740
|
|
8.535452 5.690301 0.000000 -0.077734 0.099711 0.039770
|
|
2.845151 0.000000 5.690301 0.077734 -0.099711 -0.039770
|
|
8.535452 0.000000 5.690301 0.077734 -0.029702 -0.013740
|
|
2.845151 5.690301 5.690301 0.081435 -0.099711 0.013740
|
|
8.535452 5.690301 5.690301 0.081435 -0.029702 0.039770
|
|
0.000000 2.845151 0.000000 -0.161772 0.088639 0.080377
|
|
5.690301 2.845151 0.000000 -0.161772 0.040775 0.027532
|
|
0.000000 8.535452 0.000000 0.002604 0.088639 -0.027532
|
|
5.690301 8.535452 0.000000 0.002604 0.040775 -0.080377
|
|
0.000000 2.845151 5.690301 -0.002604 -0.040775 0.080377
|
|
5.690301 2.845151 5.690301 -0.002604 -0.088639 0.027532
|
|
0.000000 8.535452 5.690301 0.161772 -0.040775 -0.027532
|
|
5.690301 8.535452 5.690301 0.161772 -0.088639 -0.080377
|
|
0.000000 0.000000 2.845151 0.027669 -0.024936 -0.000332
|
|
5.690301 0.000000 2.845151 0.027669 -0.072800 -0.053177
|
|
0.000000 5.690301 2.845151 0.031370 -0.024936 0.053177
|
|
5.690301 5.690301 2.845151 0.031370 -0.072800 0.000332
|
|
0.000000 0.000000 8.535452 -0.031370 0.072800 -0.000332
|
|
5.690301 0.000000 8.535452 -0.031370 0.024936 -0.053177
|
|
0.000000 5.690301 8.535452 -0.027669 0.072800 0.053177
|
|
5.690301 5.690301 8.535452 -0.027669 0.024936 0.000332
|
|
|
|
70 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.062581 0.038116 0.024170
|
|
5.690301 0.000000 0.000000 -0.062581 0.148590 -0.039040
|
|
0.000000 5.690301 0.000000 -0.070079 0.038116 0.039040
|
|
5.690301 5.690301 0.000000 -0.070079 0.148590 -0.024170
|
|
0.000000 0.000000 5.690301 0.070079 -0.148590 0.024170
|
|
5.690301 0.000000 5.690301 0.070079 -0.038116 -0.039040
|
|
0.000000 5.690301 5.690301 0.062581 -0.148590 0.039040
|
|
5.690301 5.690301 5.690301 0.062581 -0.038116 -0.024170
|
|
0.000000 2.845151 2.845151 0.002897 0.017475 0.005454
|
|
5.690301 2.845151 2.845151 0.002897 0.127949 -0.057757
|
|
0.000000 8.535452 2.845151 -0.128791 0.017475 0.057757
|
|
5.690301 8.535452 2.845151 -0.128791 0.127949 -0.005454
|
|
0.000000 2.845151 8.535452 0.128791 -0.127949 0.005454
|
|
5.690301 2.845151 8.535452 0.128791 -0.017475 -0.057757
|
|
0.000000 8.535452 8.535452 -0.002897 -0.127949 0.057757
|
|
5.690301 8.535452 8.535452 -0.002897 -0.017475 -0.005454
|
|
2.845151 0.000000 2.845151 -0.059198 0.022897 0.033615
|
|
8.535452 0.000000 2.845151 -0.059198 0.122526 -0.048485
|
|
2.845151 5.690301 2.845151 -0.066696 0.022897 0.048485
|
|
8.535452 5.690301 2.845151 -0.066696 0.122526 -0.033615
|
|
2.845151 0.000000 8.535452 0.066696 -0.122526 0.033615
|
|
8.535452 0.000000 8.535452 0.066696 -0.022897 -0.048485
|
|
2.845151 5.690301 8.535452 0.059198 -0.122526 0.048485
|
|
8.535452 5.690301 8.535452 0.059198 -0.022897 -0.033615
|
|
2.845151 2.845151 0.000000 -0.000487 0.043538 0.014899
|
|
8.535452 2.845151 0.000000 -0.000487 0.143167 -0.067202
|
|
2.845151 8.535452 0.000000 -0.132174 0.043538 0.067202
|
|
8.535452 8.535452 0.000000 -0.132174 0.143167 -0.014899
|
|
2.845151 2.845151 5.690301 0.132174 -0.143167 0.014899
|
|
8.535452 2.845151 5.690301 0.132174 -0.043538 -0.067202
|
|
2.845151 8.535452 5.690301 0.000487 -0.143167 0.067202
|
|
8.535452 8.535452 5.690301 0.000487 -0.043538 -0.014899
|
|
2.845151 2.845151 2.845151 -0.002512 -0.019859 -0.012922
|
|
8.535452 2.845151 2.845151 -0.002512 -0.106268 0.058284
|
|
2.845151 8.535452 2.845151 0.111701 -0.019859 -0.058284
|
|
8.535452 8.535452 2.845151 0.111701 -0.106268 0.012922
|
|
2.845151 2.845151 8.535452 -0.111701 0.106268 -0.012922
|
|
8.535452 2.845151 8.535452 -0.111701 0.019859 0.058284
|
|
2.845151 8.535452 8.535452 0.002512 0.106268 -0.058284
|
|
8.535452 8.535452 8.535452 0.002512 0.019859 0.012922
|
|
2.845151 0.000000 0.000000 0.054277 -0.037761 -0.029155
|
|
8.535452 0.000000 0.000000 0.054277 -0.124170 0.042052
|
|
2.845151 5.690301 0.000000 0.060780 -0.037761 -0.042052
|
|
8.535452 5.690301 0.000000 0.060780 -0.124170 0.029155
|
|
2.845151 0.000000 5.690301 -0.060780 0.124170 -0.029155
|
|
8.535452 0.000000 5.690301 -0.060780 0.037761 0.042052
|
|
2.845151 5.690301 5.690301 -0.054277 0.124170 -0.042052
|
|
8.535452 5.690301 5.690301 -0.054277 0.037761 0.029155
|
|
0.000000 2.845151 0.000000 0.000422 -0.033058 -0.004730
|
|
5.690301 2.845151 0.000000 0.000422 -0.128873 0.050093
|
|
0.000000 8.535452 0.000000 0.114635 -0.033058 -0.050093
|
|
5.690301 8.535452 0.000000 0.114635 -0.128873 0.004730
|
|
0.000000 2.845151 5.690301 -0.114635 0.128873 -0.004730
|
|
5.690301 2.845151 5.690301 -0.114635 0.033058 0.050093
|
|
0.000000 8.535452 5.690301 -0.000422 0.128873 -0.050093
|
|
5.690301 8.535452 5.690301 -0.000422 0.033058 0.004730
|
|
0.000000 0.000000 2.845151 0.051343 -0.015156 -0.020963
|
|
5.690301 0.000000 2.845151 0.051343 -0.110971 0.033860
|
|
0.000000 5.690301 2.845151 0.057846 -0.015156 -0.033860
|
|
5.690301 5.690301 2.845151 0.057846 -0.110971 0.020963
|
|
0.000000 0.000000 8.535452 -0.057846 0.110971 -0.020963
|
|
5.690301 0.000000 8.535452 -0.057846 0.015156 0.033860
|
|
0.000000 5.690301 8.535452 -0.051343 0.110971 -0.033860
|
|
5.690301 5.690301 8.535452 -0.051343 0.015156 0.020963
|
|
|
|
71 f = 4.738403 THz 29.772266 2PiTHz 158.056115 cm-1 19.596468 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.055141 -0.054297 0.089259
|
|
5.690301 0.000000 0.000000 -0.055141 -0.027426 -0.008003
|
|
0.000000 5.690301 0.000000 -0.024972 -0.054297 0.008003
|
|
5.690301 5.690301 0.000000 -0.024972 -0.027426 -0.089259
|
|
0.000000 0.000000 5.690301 0.024972 0.027426 0.089259
|
|
5.690301 0.000000 5.690301 0.024972 0.054297 -0.008003
|
|
0.000000 5.690301 5.690301 0.055141 0.027426 0.008003
|
|
5.690301 5.690301 5.690301 0.055141 0.054297 -0.089259
|
|
0.000000 2.845151 2.845151 0.162481 -0.115958 0.045587
|
|
5.690301 2.845151 2.845151 0.162481 -0.089087 -0.051675
|
|
0.000000 8.535452 2.845151 -0.048430 -0.115958 0.051675
|
|
5.690301 8.535452 2.845151 -0.048430 -0.089087 -0.045587
|
|
0.000000 2.845151 8.535452 0.048430 0.089087 0.045587
|
|
5.690301 2.845151 8.535452 0.048430 0.115958 -0.051675
|
|
0.000000 8.535452 8.535452 -0.162481 0.089087 0.051675
|
|
5.690301 8.535452 8.535452 -0.162481 0.115958 -0.045587
|
|
2.845151 0.000000 2.845151 0.041941 -0.156123 0.054953
|
|
8.535452 0.000000 2.845151 0.041941 -0.048923 0.026303
|
|
2.845151 5.690301 2.845151 0.072110 -0.156123 -0.026303
|
|
8.535452 5.690301 2.845151 0.072110 -0.048923 -0.054953
|
|
2.845151 0.000000 8.535452 -0.072110 0.048923 0.054953
|
|
8.535452 0.000000 8.535452 -0.072110 0.156123 0.026303
|
|
2.845151 5.690301 8.535452 -0.041941 0.048923 -0.026303
|
|
8.535452 5.690301 8.535452 -0.041941 0.156123 -0.054953
|
|
2.845151 2.845151 0.000000 0.065399 -0.094462 0.011281
|
|
8.535452 2.845151 0.000000 0.065399 0.012738 -0.017369
|
|
2.845151 8.535452 0.000000 -0.145512 -0.094462 0.017369
|
|
8.535452 8.535452 0.000000 -0.145512 0.012738 -0.011281
|
|
2.845151 2.845151 5.690301 0.145512 -0.012738 0.011281
|
|
8.535452 2.845151 5.690301 0.145512 0.094462 -0.017369
|
|
2.845151 8.535452 5.690301 -0.065399 -0.012738 0.017369
|
|
8.535452 8.535452 5.690301 -0.065399 0.094462 -0.011281
|
|
2.845151 2.845151 2.845151 -0.140921 0.135406 -0.009784
|
|
8.535452 2.845151 2.845151 -0.140921 0.042431 0.015064
|
|
2.845151 8.535452 2.845151 0.042004 0.135406 -0.015064
|
|
8.535452 8.535452 2.845151 0.042004 0.042431 0.009784
|
|
2.845151 2.845151 8.535452 -0.042004 -0.042431 -0.009784
|
|
8.535452 2.845151 8.535452 -0.042004 -0.135406 0.015064
|
|
2.845151 8.535452 8.535452 0.140921 -0.042431 -0.015064
|
|
8.535452 8.535452 8.535452 0.140921 -0.135406 0.009784
|
|
2.845151 0.000000 0.000000 0.047824 0.081927 -0.047661
|
|
8.535452 0.000000 0.000000 0.047824 -0.011048 -0.022813
|
|
2.845151 5.690301 0.000000 0.021659 0.081927 0.022813
|
|
8.535452 5.690301 0.000000 0.021659 -0.011048 0.047661
|
|
2.845151 0.000000 5.690301 -0.021659 0.011048 -0.047661
|
|
8.535452 0.000000 5.690301 -0.021659 -0.081927 -0.022813
|
|
2.845151 5.690301 5.690301 -0.047824 0.011048 0.022813
|
|
8.535452 5.690301 5.690301 -0.047824 -0.081927 0.047661
|
|
0.000000 2.845151 0.000000 -0.056721 0.047092 -0.039538
|
|
5.690301 2.845151 0.000000 -0.056721 0.023787 0.044818
|
|
0.000000 8.535452 0.000000 0.126204 0.047092 -0.044818
|
|
5.690301 8.535452 0.000000 0.126204 0.023787 0.039538
|
|
0.000000 2.845151 5.690301 -0.126204 -0.023787 -0.039538
|
|
5.690301 2.845151 5.690301 -0.126204 -0.047092 0.044818
|
|
0.000000 8.535452 5.690301 0.056721 -0.023787 -0.044818
|
|
5.690301 8.535452 5.690301 0.056721 -0.047092 0.039538
|
|
0.000000 0.000000 2.845151 -0.036376 0.100571 -0.077415
|
|
5.690301 0.000000 2.845151 -0.036376 0.077266 0.006941
|
|
0.000000 5.690301 2.845151 -0.062542 0.100571 -0.006941
|
|
5.690301 5.690301 2.845151 -0.062542 0.077266 0.077415
|
|
0.000000 0.000000 8.535452 0.062542 -0.077266 -0.077415
|
|
5.690301 0.000000 8.535452 0.062542 -0.100571 0.006941
|
|
0.000000 5.690301 8.535452 0.036376 -0.077266 -0.006941
|
|
5.690301 5.690301 8.535452 0.036376 -0.100571 0.077415
|
|
|
|
72 f = 4.623311 THz 29.049120 2PiTHz 154.217049 cm-1 19.120484 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.087682 0.035865 0.098964
|
|
5.690301 0.000000 0.000000 0.087682 0.035865 0.098964
|
|
0.000000 5.690301 0.000000 0.087682 0.035865 0.098964
|
|
5.690301 5.690301 0.000000 0.087682 0.035865 0.098964
|
|
0.000000 0.000000 5.690301 0.087682 0.035865 0.098964
|
|
5.690301 0.000000 5.690301 0.087682 0.035865 0.098964
|
|
0.000000 5.690301 5.690301 0.087682 0.035865 0.098964
|
|
5.690301 5.690301 5.690301 0.087682 0.035865 0.098964
|
|
0.000000 2.845151 2.845151 0.087682 0.035865 0.098964
|
|
5.690301 2.845151 2.845151 0.087682 0.035865 0.098964
|
|
0.000000 8.535452 2.845151 0.087682 0.035865 0.098964
|
|
5.690301 8.535452 2.845151 0.087682 0.035865 0.098964
|
|
0.000000 2.845151 8.535452 0.087682 0.035865 0.098964
|
|
5.690301 2.845151 8.535452 0.087682 0.035865 0.098964
|
|
0.000000 8.535452 8.535452 0.087682 0.035865 0.098964
|
|
5.690301 8.535452 8.535452 0.087682 0.035865 0.098964
|
|
2.845151 0.000000 2.845151 0.087682 0.035865 0.098964
|
|
8.535452 0.000000 2.845151 0.087682 0.035865 0.098964
|
|
2.845151 5.690301 2.845151 0.087682 0.035865 0.098964
|
|
8.535452 5.690301 2.845151 0.087682 0.035865 0.098964
|
|
2.845151 0.000000 8.535452 0.087682 0.035865 0.098964
|
|
8.535452 0.000000 8.535452 0.087682 0.035865 0.098964
|
|
2.845151 5.690301 8.535452 0.087682 0.035865 0.098964
|
|
8.535452 5.690301 8.535452 0.087682 0.035865 0.098964
|
|
2.845151 2.845151 0.000000 0.087682 0.035865 0.098964
|
|
8.535452 2.845151 0.000000 0.087682 0.035865 0.098964
|
|
2.845151 8.535452 0.000000 0.087682 0.035865 0.098964
|
|
8.535452 8.535452 0.000000 0.087682 0.035865 0.098964
|
|
2.845151 2.845151 5.690301 0.087682 0.035865 0.098964
|
|
8.535452 2.845151 5.690301 0.087682 0.035865 0.098964
|
|
2.845151 8.535452 5.690301 0.087682 0.035865 0.098964
|
|
8.535452 8.535452 5.690301 0.087682 0.035865 0.098964
|
|
2.845151 2.845151 2.845151 -0.071504 -0.029248 -0.080705
|
|
8.535452 2.845151 2.845151 -0.071504 -0.029248 -0.080705
|
|
2.845151 8.535452 2.845151 -0.071504 -0.029248 -0.080705
|
|
8.535452 8.535452 2.845151 -0.071504 -0.029248 -0.080705
|
|
2.845151 2.845151 8.535452 -0.071504 -0.029248 -0.080705
|
|
8.535452 2.845151 8.535452 -0.071504 -0.029248 -0.080705
|
|
2.845151 8.535452 8.535452 -0.071504 -0.029248 -0.080705
|
|
8.535452 8.535452 8.535452 -0.071504 -0.029248 -0.080705
|
|
2.845151 0.000000 0.000000 -0.071504 -0.029248 -0.080705
|
|
8.535452 0.000000 0.000000 -0.071504 -0.029248 -0.080705
|
|
2.845151 5.690301 0.000000 -0.071504 -0.029248 -0.080705
|
|
8.535452 5.690301 0.000000 -0.071504 -0.029248 -0.080705
|
|
2.845151 0.000000 5.690301 -0.071504 -0.029248 -0.080705
|
|
8.535452 0.000000 5.690301 -0.071504 -0.029248 -0.080705
|
|
2.845151 5.690301 5.690301 -0.071504 -0.029248 -0.080705
|
|
8.535452 5.690301 5.690301 -0.071504 -0.029248 -0.080705
|
|
0.000000 2.845151 0.000000 -0.071504 -0.029248 -0.080705
|
|
5.690301 2.845151 0.000000 -0.071504 -0.029248 -0.080705
|
|
0.000000 8.535452 0.000000 -0.071504 -0.029248 -0.080705
|
|
5.690301 8.535452 0.000000 -0.071504 -0.029248 -0.080705
|
|
0.000000 2.845151 5.690301 -0.071504 -0.029248 -0.080705
|
|
5.690301 2.845151 5.690301 -0.071504 -0.029248 -0.080705
|
|
0.000000 8.535452 5.690301 -0.071504 -0.029248 -0.080705
|
|
5.690301 8.535452 5.690301 -0.071504 -0.029248 -0.080705
|
|
0.000000 0.000000 2.845151 -0.071504 -0.029248 -0.080705
|
|
5.690301 0.000000 2.845151 -0.071504 -0.029248 -0.080705
|
|
0.000000 5.690301 2.845151 -0.071504 -0.029248 -0.080705
|
|
5.690301 5.690301 2.845151 -0.071504 -0.029248 -0.080705
|
|
0.000000 0.000000 8.535452 -0.071504 -0.029248 -0.080705
|
|
5.690301 0.000000 8.535452 -0.071504 -0.029248 -0.080705
|
|
0.000000 5.690301 8.535452 -0.071504 -0.029248 -0.080705
|
|
5.690301 5.690301 8.535452 -0.071504 -0.029248 -0.080705
|
|
|
|
73 f = 4.623311 THz 29.049120 2PiTHz 154.217049 cm-1 19.120484 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.057635 -0.091420 0.084196
|
|
5.690301 0.000000 0.000000 -0.057635 -0.091420 0.084196
|
|
0.000000 5.690301 0.000000 -0.057635 -0.091420 0.084196
|
|
5.690301 5.690301 0.000000 -0.057635 -0.091420 0.084196
|
|
0.000000 0.000000 5.690301 -0.057635 -0.091420 0.084196
|
|
5.690301 0.000000 5.690301 -0.057635 -0.091420 0.084196
|
|
0.000000 5.690301 5.690301 -0.057635 -0.091420 0.084196
|
|
5.690301 5.690301 5.690301 -0.057635 -0.091420 0.084196
|
|
0.000000 2.845151 2.845151 -0.057635 -0.091420 0.084196
|
|
5.690301 2.845151 2.845151 -0.057635 -0.091420 0.084196
|
|
0.000000 8.535452 2.845151 -0.057635 -0.091420 0.084196
|
|
5.690301 8.535452 2.845151 -0.057635 -0.091420 0.084196
|
|
0.000000 2.845151 8.535452 -0.057635 -0.091420 0.084196
|
|
5.690301 2.845151 8.535452 -0.057635 -0.091420 0.084196
|
|
0.000000 8.535452 8.535452 -0.057635 -0.091420 0.084196
|
|
5.690301 8.535452 8.535452 -0.057635 -0.091420 0.084196
|
|
2.845151 0.000000 2.845151 -0.057635 -0.091420 0.084196
|
|
8.535452 0.000000 2.845151 -0.057635 -0.091420 0.084196
|
|
2.845151 5.690301 2.845151 -0.057635 -0.091420 0.084196
|
|
8.535452 5.690301 2.845151 -0.057635 -0.091420 0.084196
|
|
2.845151 0.000000 8.535452 -0.057635 -0.091420 0.084196
|
|
8.535452 0.000000 8.535452 -0.057635 -0.091420 0.084196
|
|
2.845151 5.690301 8.535452 -0.057635 -0.091420 0.084196
|
|
8.535452 5.690301 8.535452 -0.057635 -0.091420 0.084196
|
|
2.845151 2.845151 0.000000 -0.057635 -0.091420 0.084196
|
|
8.535452 2.845151 0.000000 -0.057635 -0.091420 0.084196
|
|
2.845151 8.535452 0.000000 -0.057635 -0.091420 0.084196
|
|
8.535452 8.535452 0.000000 -0.057635 -0.091420 0.084196
|
|
2.845151 2.845151 5.690301 -0.057635 -0.091420 0.084196
|
|
8.535452 2.845151 5.690301 -0.057635 -0.091420 0.084196
|
|
2.845151 8.535452 5.690301 -0.057635 -0.091420 0.084196
|
|
8.535452 8.535452 5.690301 -0.057635 -0.091420 0.084196
|
|
2.845151 2.845151 2.845151 0.047001 0.074553 -0.068662
|
|
8.535452 2.845151 2.845151 0.047001 0.074553 -0.068662
|
|
2.845151 8.535452 2.845151 0.047001 0.074553 -0.068662
|
|
8.535452 8.535452 2.845151 0.047001 0.074553 -0.068662
|
|
2.845151 2.845151 8.535452 0.047001 0.074553 -0.068662
|
|
8.535452 2.845151 8.535452 0.047001 0.074553 -0.068662
|
|
2.845151 8.535452 8.535452 0.047001 0.074553 -0.068662
|
|
8.535452 8.535452 8.535452 0.047001 0.074553 -0.068662
|
|
2.845151 0.000000 0.000000 0.047001 0.074553 -0.068662
|
|
8.535452 0.000000 0.000000 0.047001 0.074553 -0.068662
|
|
2.845151 5.690301 0.000000 0.047001 0.074553 -0.068662
|
|
8.535452 5.690301 0.000000 0.047001 0.074553 -0.068662
|
|
2.845151 0.000000 5.690301 0.047001 0.074553 -0.068662
|
|
8.535452 0.000000 5.690301 0.047001 0.074553 -0.068662
|
|
2.845151 5.690301 5.690301 0.047001 0.074553 -0.068662
|
|
8.535452 5.690301 5.690301 0.047001 0.074553 -0.068662
|
|
0.000000 2.845151 0.000000 0.047001 0.074553 -0.068662
|
|
5.690301 2.845151 0.000000 0.047001 0.074553 -0.068662
|
|
0.000000 8.535452 0.000000 0.047001 0.074553 -0.068662
|
|
5.690301 8.535452 0.000000 0.047001 0.074553 -0.068662
|
|
0.000000 2.845151 5.690301 0.047001 0.074553 -0.068662
|
|
5.690301 2.845151 5.690301 0.047001 0.074553 -0.068662
|
|
0.000000 8.535452 5.690301 0.047001 0.074553 -0.068662
|
|
5.690301 8.535452 5.690301 0.047001 0.074553 -0.068662
|
|
0.000000 0.000000 2.845151 0.047001 0.074553 -0.068662
|
|
5.690301 0.000000 2.845151 0.047001 0.074553 -0.068662
|
|
0.000000 5.690301 2.845151 0.047001 0.074553 -0.068662
|
|
5.690301 5.690301 2.845151 0.047001 0.074553 -0.068662
|
|
0.000000 0.000000 8.535452 0.047001 0.074553 -0.068662
|
|
5.690301 0.000000 8.535452 0.047001 0.074553 -0.068662
|
|
0.000000 5.690301 8.535452 0.047001 0.074553 -0.068662
|
|
5.690301 5.690301 8.535452 0.047001 0.074553 -0.068662
|
|
|
|
74 f = 4.623311 THz 29.049120 2PiTHz 154.217049 cm-1 19.120484 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.088082 0.095522 0.043422
|
|
5.690301 0.000000 0.000000 -0.088082 0.095522 0.043422
|
|
0.000000 5.690301 0.000000 -0.088082 0.095522 0.043422
|
|
5.690301 5.690301 0.000000 -0.088082 0.095522 0.043422
|
|
0.000000 0.000000 5.690301 -0.088082 0.095522 0.043422
|
|
5.690301 0.000000 5.690301 -0.088082 0.095522 0.043422
|
|
0.000000 5.690301 5.690301 -0.088082 0.095522 0.043422
|
|
5.690301 5.690301 5.690301 -0.088082 0.095522 0.043422
|
|
0.000000 2.845151 2.845151 -0.088082 0.095522 0.043422
|
|
5.690301 2.845151 2.845151 -0.088082 0.095522 0.043422
|
|
0.000000 8.535452 2.845151 -0.088082 0.095522 0.043422
|
|
5.690301 8.535452 2.845151 -0.088082 0.095522 0.043422
|
|
0.000000 2.845151 8.535452 -0.088082 0.095522 0.043422
|
|
5.690301 2.845151 8.535452 -0.088082 0.095522 0.043422
|
|
0.000000 8.535452 8.535452 -0.088082 0.095522 0.043422
|
|
5.690301 8.535452 8.535452 -0.088082 0.095522 0.043422
|
|
2.845151 0.000000 2.845151 -0.088082 0.095522 0.043422
|
|
8.535452 0.000000 2.845151 -0.088082 0.095522 0.043422
|
|
2.845151 5.690301 2.845151 -0.088082 0.095522 0.043422
|
|
8.535452 5.690301 2.845151 -0.088082 0.095522 0.043422
|
|
2.845151 0.000000 8.535452 -0.088082 0.095522 0.043422
|
|
8.535452 0.000000 8.535452 -0.088082 0.095522 0.043422
|
|
2.845151 5.690301 8.535452 -0.088082 0.095522 0.043422
|
|
8.535452 5.690301 8.535452 -0.088082 0.095522 0.043422
|
|
2.845151 2.845151 0.000000 -0.088082 0.095522 0.043422
|
|
8.535452 2.845151 0.000000 -0.088082 0.095522 0.043422
|
|
2.845151 8.535452 0.000000 -0.088082 0.095522 0.043422
|
|
8.535452 8.535452 0.000000 -0.088082 0.095522 0.043422
|
|
2.845151 2.845151 5.690301 -0.088082 0.095522 0.043422
|
|
8.535452 2.845151 5.690301 -0.088082 0.095522 0.043422
|
|
2.845151 8.535452 5.690301 -0.088082 0.095522 0.043422
|
|
8.535452 8.535452 5.690301 -0.088082 0.095522 0.043422
|
|
2.845151 2.845151 2.845151 0.071831 -0.077898 -0.035411
|
|
8.535452 2.845151 2.845151 0.071831 -0.077898 -0.035411
|
|
2.845151 8.535452 2.845151 0.071831 -0.077898 -0.035411
|
|
8.535452 8.535452 2.845151 0.071831 -0.077898 -0.035411
|
|
2.845151 2.845151 8.535452 0.071831 -0.077898 -0.035411
|
|
8.535452 2.845151 8.535452 0.071831 -0.077898 -0.035411
|
|
2.845151 8.535452 8.535452 0.071831 -0.077898 -0.035411
|
|
8.535452 8.535452 8.535452 0.071831 -0.077898 -0.035411
|
|
2.845151 0.000000 0.000000 0.071831 -0.077898 -0.035411
|
|
8.535452 0.000000 0.000000 0.071831 -0.077898 -0.035411
|
|
2.845151 5.690301 0.000000 0.071831 -0.077898 -0.035411
|
|
8.535452 5.690301 0.000000 0.071831 -0.077898 -0.035411
|
|
2.845151 0.000000 5.690301 0.071831 -0.077898 -0.035411
|
|
8.535452 0.000000 5.690301 0.071831 -0.077898 -0.035411
|
|
2.845151 5.690301 5.690301 0.071831 -0.077898 -0.035411
|
|
8.535452 5.690301 5.690301 0.071831 -0.077898 -0.035411
|
|
0.000000 2.845151 0.000000 0.071831 -0.077898 -0.035411
|
|
5.690301 2.845151 0.000000 0.071831 -0.077898 -0.035411
|
|
0.000000 8.535452 0.000000 0.071831 -0.077898 -0.035411
|
|
5.690301 8.535452 0.000000 0.071831 -0.077898 -0.035411
|
|
0.000000 2.845151 5.690301 0.071831 -0.077898 -0.035411
|
|
5.690301 2.845151 5.690301 0.071831 -0.077898 -0.035411
|
|
0.000000 8.535452 5.690301 0.071831 -0.077898 -0.035411
|
|
5.690301 8.535452 5.690301 0.071831 -0.077898 -0.035411
|
|
0.000000 0.000000 2.845151 0.071831 -0.077898 -0.035411
|
|
5.690301 0.000000 2.845151 0.071831 -0.077898 -0.035411
|
|
0.000000 5.690301 2.845151 0.071831 -0.077898 -0.035411
|
|
5.690301 5.690301 2.845151 0.071831 -0.077898 -0.035411
|
|
0.000000 0.000000 8.535452 0.071831 -0.077898 -0.035411
|
|
5.690301 0.000000 8.535452 0.071831 -0.077898 -0.035411
|
|
0.000000 5.690301 8.535452 0.071831 -0.077898 -0.035411
|
|
5.690301 5.690301 8.535452 0.071831 -0.077898 -0.035411
|
|
|
|
75 f = 4.414443 THz 27.736761 2PiTHz 147.249950 cm-1 18.256674 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.036521 -0.135480 0.040833
|
|
5.690301 0.000000 0.000000 0.036521 -0.135480 0.040833
|
|
0.000000 5.690301 0.000000 -0.036521 0.135480 0.040833
|
|
5.690301 5.690301 0.000000 0.036521 0.135480 0.040833
|
|
0.000000 0.000000 5.690301 -0.036521 -0.135480 -0.040833
|
|
5.690301 0.000000 5.690301 0.036521 -0.135480 -0.040833
|
|
0.000000 5.690301 5.690301 -0.036521 0.135480 -0.040833
|
|
5.690301 5.690301 5.690301 0.036521 0.135480 -0.040833
|
|
0.000000 2.845151 2.845151 0.036521 0.192298 -0.064465
|
|
5.690301 2.845151 2.845151 -0.036521 0.192298 -0.064465
|
|
0.000000 8.535452 2.845151 0.036521 -0.192298 -0.064465
|
|
5.690301 8.535452 2.845151 -0.036521 -0.192298 -0.064465
|
|
0.000000 2.845151 8.535452 0.036521 0.192298 0.064465
|
|
5.690301 2.845151 8.535452 -0.036521 0.192298 0.064465
|
|
0.000000 8.535452 8.535452 0.036521 -0.192298 0.064465
|
|
5.690301 8.535452 8.535452 -0.036521 -0.192298 0.064465
|
|
2.845151 0.000000 2.845151 -0.003114 0.135480 0.064465
|
|
8.535452 0.000000 2.845151 0.003114 0.135480 0.064465
|
|
2.845151 5.690301 2.845151 -0.003114 -0.135480 0.064465
|
|
8.535452 5.690301 2.845151 0.003114 -0.135480 0.064465
|
|
2.845151 0.000000 8.535452 -0.003114 0.135480 -0.064465
|
|
8.535452 0.000000 8.535452 0.003114 0.135480 -0.064465
|
|
2.845151 5.690301 8.535452 -0.003114 -0.135480 -0.064465
|
|
8.535452 5.690301 8.535452 0.003114 -0.135480 -0.064465
|
|
2.845151 2.845151 0.000000 0.003114 -0.192298 -0.040833
|
|
8.535452 2.845151 0.000000 -0.003114 -0.192298 -0.040833
|
|
2.845151 8.535452 0.000000 0.003114 0.192298 -0.040833
|
|
8.535452 8.535452 0.000000 -0.003114 0.192298 -0.040833
|
|
2.845151 2.845151 5.690301 0.003114 -0.192298 0.040833
|
|
8.535452 2.845151 5.690301 -0.003114 -0.192298 0.040833
|
|
2.845151 8.535452 5.690301 0.003114 0.192298 0.040833
|
|
8.535452 8.535452 5.690301 -0.003114 0.192298 0.040833
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
76 f = 4.414443 THz 27.736761 2PiTHz 147.249950 cm-1 18.256674 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.215355 0.002218 -0.013009
|
|
5.690301 0.000000 0.000000 -0.215355 0.002218 -0.013009
|
|
0.000000 5.690301 0.000000 0.215355 -0.002218 -0.013009
|
|
5.690301 5.690301 0.000000 -0.215355 -0.002218 -0.013009
|
|
0.000000 0.000000 5.690301 0.215355 0.002218 0.013009
|
|
5.690301 0.000000 5.690301 -0.215355 0.002218 0.013009
|
|
0.000000 5.690301 5.690301 0.215355 -0.002218 0.013009
|
|
5.690301 5.690301 5.690301 -0.215355 -0.002218 0.013009
|
|
0.000000 2.845151 2.845151 -0.215355 0.014234 -0.096327
|
|
5.690301 2.845151 2.845151 0.215355 0.014234 -0.096327
|
|
0.000000 8.535452 2.845151 -0.215355 -0.014234 -0.096327
|
|
5.690301 8.535452 2.845151 0.215355 -0.014234 -0.096327
|
|
0.000000 2.845151 8.535452 -0.215355 0.014234 0.096327
|
|
5.690301 2.845151 8.535452 0.215355 0.014234 0.096327
|
|
0.000000 8.535452 8.535452 -0.215355 -0.014234 0.096327
|
|
5.690301 8.535452 8.535452 0.215355 -0.014234 0.096327
|
|
2.845151 0.000000 2.845151 0.080415 -0.002218 0.096327
|
|
8.535452 0.000000 2.845151 -0.080415 -0.002218 0.096327
|
|
2.845151 5.690301 2.845151 0.080415 0.002218 0.096327
|
|
8.535452 5.690301 2.845151 -0.080415 0.002218 0.096327
|
|
2.845151 0.000000 8.535452 0.080415 -0.002218 -0.096327
|
|
8.535452 0.000000 8.535452 -0.080415 -0.002218 -0.096327
|
|
2.845151 5.690301 8.535452 0.080415 0.002218 -0.096327
|
|
8.535452 5.690301 8.535452 -0.080415 0.002218 -0.096327
|
|
2.845151 2.845151 0.000000 -0.080415 -0.014234 0.013009
|
|
8.535452 2.845151 0.000000 0.080415 -0.014234 0.013009
|
|
2.845151 8.535452 0.000000 -0.080415 0.014234 0.013009
|
|
8.535452 8.535452 0.000000 0.080415 0.014234 0.013009
|
|
2.845151 2.845151 5.690301 -0.080415 -0.014234 -0.013009
|
|
8.535452 2.845151 5.690301 0.080415 -0.014234 -0.013009
|
|
2.845151 8.535452 5.690301 -0.080415 0.014234 -0.013009
|
|
8.535452 8.535452 5.690301 0.080415 0.014234 -0.013009
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
77 f = 4.414443 THz 27.736761 2PiTHz 147.249950 cm-1 18.256674 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.018961 0.096756 -0.033376
|
|
5.690301 0.000000 0.000000 0.018961 0.096756 -0.033376
|
|
0.000000 5.690301 0.000000 -0.018961 -0.096756 -0.033376
|
|
5.690301 5.690301 0.000000 0.018961 -0.096756 -0.033376
|
|
0.000000 0.000000 5.690301 -0.018961 0.096756 0.033376
|
|
5.690301 0.000000 5.690301 0.018961 0.096756 0.033376
|
|
0.000000 5.690301 5.690301 -0.018961 -0.096756 0.033376
|
|
5.690301 5.690301 5.690301 0.018961 -0.096756 0.033376
|
|
0.000000 2.845151 2.845151 0.018961 0.112781 0.114934
|
|
5.690301 2.845151 2.845151 -0.018961 0.112781 0.114934
|
|
0.000000 8.535452 2.845151 0.018961 -0.112781 0.114934
|
|
5.690301 8.535452 2.845151 -0.018961 -0.112781 0.114934
|
|
0.000000 2.845151 8.535452 0.018961 0.112781 -0.114934
|
|
5.690301 2.845151 8.535452 -0.018961 0.112781 -0.114934
|
|
0.000000 8.535452 8.535452 0.018961 -0.112781 -0.114934
|
|
5.690301 8.535452 8.535452 -0.018961 -0.112781 -0.114934
|
|
2.845151 0.000000 2.845151 0.160422 -0.096756 -0.114934
|
|
8.535452 0.000000 2.845151 -0.160422 -0.096756 -0.114934
|
|
2.845151 5.690301 2.845151 0.160422 0.096756 -0.114934
|
|
8.535452 5.690301 2.845151 -0.160422 0.096756 -0.114934
|
|
2.845151 0.000000 8.535452 0.160422 -0.096756 0.114934
|
|
8.535452 0.000000 8.535452 -0.160422 -0.096756 0.114934
|
|
2.845151 5.690301 8.535452 0.160422 0.096756 0.114934
|
|
8.535452 5.690301 8.535452 -0.160422 0.096756 0.114934
|
|
2.845151 2.845151 0.000000 -0.160422 -0.112781 0.033376
|
|
8.535452 2.845151 0.000000 0.160422 -0.112781 0.033376
|
|
2.845151 8.535452 0.000000 -0.160422 0.112781 0.033376
|
|
8.535452 8.535452 0.000000 0.160422 0.112781 0.033376
|
|
2.845151 2.845151 5.690301 -0.160422 -0.112781 -0.033376
|
|
8.535452 2.845151 5.690301 0.160422 -0.112781 -0.033376
|
|
2.845151 8.535452 5.690301 -0.160422 0.112781 -0.033376
|
|
8.535452 8.535452 5.690301 0.160422 0.112781 -0.033376
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
78 f = 4.414443 THz 27.736761 2PiTHz 147.249950 cm-1 18.256674 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.005917 0.083696 0.235058
|
|
5.690301 0.000000 0.000000 -0.005917 0.083696 0.235058
|
|
0.000000 5.690301 0.000000 0.005917 -0.083696 0.235058
|
|
5.690301 5.690301 0.000000 -0.005917 -0.083696 0.235058
|
|
0.000000 0.000000 5.690301 0.005917 0.083696 -0.235058
|
|
5.690301 0.000000 5.690301 -0.005917 0.083696 -0.235058
|
|
0.000000 5.690301 5.690301 0.005917 -0.083696 -0.235058
|
|
5.690301 5.690301 5.690301 -0.005917 -0.083696 -0.235058
|
|
0.000000 2.845151 2.845151 -0.005917 0.006049 -0.012502
|
|
5.690301 2.845151 2.845151 0.005917 0.006049 -0.012502
|
|
0.000000 8.535452 2.845151 -0.005917 -0.006049 -0.012502
|
|
5.690301 8.535452 2.845151 0.005917 -0.006049 -0.012502
|
|
0.000000 2.845151 8.535452 -0.005917 0.006049 0.012502
|
|
5.690301 2.845151 8.535452 0.005917 0.006049 0.012502
|
|
0.000000 8.535452 8.535452 -0.005917 -0.006049 0.012502
|
|
5.690301 8.535452 8.535452 0.005917 -0.006049 0.012502
|
|
2.845151 0.000000 2.845151 0.003828 -0.083696 0.012502
|
|
8.535452 0.000000 2.845151 -0.003828 -0.083696 0.012502
|
|
2.845151 5.690301 2.845151 0.003828 0.083696 0.012502
|
|
8.535452 5.690301 2.845151 -0.003828 0.083696 0.012502
|
|
2.845151 0.000000 8.535452 0.003828 -0.083696 -0.012502
|
|
8.535452 0.000000 8.535452 -0.003828 -0.083696 -0.012502
|
|
2.845151 5.690301 8.535452 0.003828 0.083696 -0.012502
|
|
8.535452 5.690301 8.535452 -0.003828 0.083696 -0.012502
|
|
2.845151 2.845151 0.000000 -0.003828 -0.006049 -0.235058
|
|
8.535452 2.845151 0.000000 0.003828 -0.006049 -0.235058
|
|
2.845151 8.535452 0.000000 -0.003828 0.006049 -0.235058
|
|
8.535452 8.535452 0.000000 0.003828 0.006049 -0.235058
|
|
2.845151 2.845151 5.690301 -0.003828 -0.006049 0.235058
|
|
8.535452 2.845151 5.690301 0.003828 -0.006049 0.235058
|
|
2.845151 8.535452 5.690301 -0.003828 0.006049 0.235058
|
|
8.535452 8.535452 5.690301 0.003828 0.006049 0.235058
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
79 f = 4.414443 THz 27.736761 2PiTHz 147.249950 cm-1 18.256674 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.013810 -0.165972 0.064524
|
|
5.690301 0.000000 0.000000 -0.013810 -0.165972 0.064524
|
|
0.000000 5.690301 0.000000 0.013810 0.165972 0.064524
|
|
5.690301 5.690301 0.000000 -0.013810 0.165972 0.064524
|
|
0.000000 0.000000 5.690301 0.013810 -0.165972 -0.064524
|
|
5.690301 0.000000 5.690301 -0.013810 -0.165972 -0.064524
|
|
0.000000 5.690301 5.690301 0.013810 0.165972 -0.064524
|
|
5.690301 5.690301 5.690301 -0.013810 0.165972 -0.064524
|
|
0.000000 2.845151 2.845151 -0.013810 -0.093576 0.097346
|
|
5.690301 2.845151 2.845151 0.013810 -0.093576 0.097346
|
|
0.000000 8.535452 2.845151 -0.013810 0.093576 0.097346
|
|
5.690301 8.535452 2.845151 0.013810 0.093576 0.097346
|
|
0.000000 2.845151 8.535452 -0.013810 -0.093576 -0.097346
|
|
5.690301 2.845151 8.535452 0.013810 -0.093576 -0.097346
|
|
0.000000 8.535452 8.535452 -0.013810 0.093576 -0.097346
|
|
5.690301 8.535452 8.535452 0.013810 0.093576 -0.097346
|
|
2.845151 0.000000 2.845151 0.111204 0.165972 -0.097346
|
|
8.535452 0.000000 2.845151 -0.111204 0.165972 -0.097346
|
|
2.845151 5.690301 2.845151 0.111204 -0.165972 -0.097346
|
|
8.535452 5.690301 2.845151 -0.111204 -0.165972 -0.097346
|
|
2.845151 0.000000 8.535452 0.111204 0.165972 0.097346
|
|
8.535452 0.000000 8.535452 -0.111204 0.165972 0.097346
|
|
2.845151 5.690301 8.535452 0.111204 -0.165972 0.097346
|
|
8.535452 5.690301 8.535452 -0.111204 -0.165972 0.097346
|
|
2.845151 2.845151 0.000000 -0.111204 0.093576 -0.064524
|
|
8.535452 2.845151 0.000000 0.111204 0.093576 -0.064524
|
|
2.845151 8.535452 0.000000 -0.111204 -0.093576 -0.064524
|
|
8.535452 8.535452 0.000000 0.111204 -0.093576 -0.064524
|
|
2.845151 2.845151 5.690301 -0.111204 0.093576 0.064524
|
|
8.535452 2.845151 5.690301 0.111204 0.093576 0.064524
|
|
2.845151 8.535452 5.690301 -0.111204 -0.093576 0.064524
|
|
8.535452 8.535452 5.690301 0.111204 -0.093576 0.064524
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
80 f = 4.414443 THz 27.736761 2PiTHz 147.249950 cm-1 18.256674 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.119178 0.015053 -0.011564
|
|
5.690301 0.000000 0.000000 0.119178 0.015053 -0.011564
|
|
0.000000 5.690301 0.000000 -0.119178 -0.015053 -0.011564
|
|
5.690301 5.690301 0.000000 0.119178 -0.015053 -0.011564
|
|
0.000000 0.000000 5.690301 -0.119178 0.015053 0.011564
|
|
5.690301 0.000000 5.690301 0.119178 0.015053 0.011564
|
|
0.000000 5.690301 5.690301 -0.119178 -0.015053 0.011564
|
|
5.690301 5.690301 5.690301 0.119178 -0.015053 0.011564
|
|
0.000000 2.845151 2.845151 0.119178 -0.061692 -0.161935
|
|
5.690301 2.845151 2.845151 -0.119178 -0.061692 -0.161935
|
|
0.000000 8.535452 2.845151 0.119178 0.061692 -0.161935
|
|
5.690301 8.535452 2.845151 -0.119178 0.061692 -0.161935
|
|
0.000000 2.845151 8.535452 0.119178 -0.061692 0.161935
|
|
5.690301 2.845151 8.535452 -0.119178 -0.061692 0.161935
|
|
0.000000 8.535452 8.535452 0.119178 0.061692 0.161935
|
|
5.690301 8.535452 8.535452 -0.119178 0.061692 0.161935
|
|
2.845151 0.000000 2.845151 0.133819 -0.015053 0.161935
|
|
8.535452 0.000000 2.845151 -0.133819 -0.015053 0.161935
|
|
2.845151 5.690301 2.845151 0.133819 0.015053 0.161935
|
|
8.535452 5.690301 2.845151 -0.133819 0.015053 0.161935
|
|
2.845151 0.000000 8.535452 0.133819 -0.015053 -0.161935
|
|
8.535452 0.000000 8.535452 -0.133819 -0.015053 -0.161935
|
|
2.845151 5.690301 8.535452 0.133819 0.015053 -0.161935
|
|
8.535452 5.690301 8.535452 -0.133819 0.015053 -0.161935
|
|
2.845151 2.845151 0.000000 -0.133819 0.061692 0.011564
|
|
8.535452 2.845151 0.000000 0.133819 0.061692 0.011564
|
|
2.845151 8.535452 0.000000 -0.133819 -0.061692 0.011564
|
|
8.535452 8.535452 0.000000 0.133819 -0.061692 0.011564
|
|
2.845151 2.845151 5.690301 -0.133819 0.061692 -0.011564
|
|
8.535452 2.845151 5.690301 0.133819 0.061692 -0.011564
|
|
2.845151 8.535452 5.690301 -0.133819 -0.061692 -0.011564
|
|
8.535452 8.535452 5.690301 0.133819 -0.061692 -0.011564
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
81 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.117306 -0.068356 0.059677
|
|
5.690301 0.000000 0.000000 -0.117306 0.040940 -0.044237
|
|
0.000000 5.690301 0.000000 -0.004627 0.068356 0.044237
|
|
5.690301 5.690301 0.000000 0.004627 -0.040940 -0.059677
|
|
0.000000 0.000000 5.690301 0.004627 -0.040940 -0.059677
|
|
5.690301 0.000000 5.690301 -0.004627 0.068356 0.044237
|
|
0.000000 5.690301 5.690301 -0.117306 0.040940 -0.044237
|
|
5.690301 5.690301 5.690301 0.117306 -0.068356 0.059677
|
|
0.000000 2.845151 2.845151 -0.002792 0.027529 -0.004360
|
|
5.690301 2.845151 2.845151 0.002792 -0.042968 0.031775
|
|
0.000000 8.535452 2.845151 0.014472 -0.027529 -0.031775
|
|
5.690301 8.535452 2.845151 -0.014472 0.042968 0.004360
|
|
0.000000 2.845151 8.535452 -0.014472 0.042968 0.004360
|
|
5.690301 2.845151 8.535452 0.014472 -0.027529 -0.031775
|
|
0.000000 8.535452 8.535452 0.002792 -0.042968 0.031775
|
|
5.690301 8.535452 8.535452 -0.002792 0.027529 -0.004360
|
|
2.845151 0.000000 2.845151 -0.016708 -0.024421 -0.038292
|
|
8.535452 0.000000 2.845151 0.016708 -0.007157 0.074387
|
|
2.845151 5.690301 2.845151 -0.087205 0.024421 -0.074387
|
|
8.535452 5.690301 2.845151 0.087205 0.007157 0.038292
|
|
2.845151 0.000000 8.535452 0.087205 0.007157 0.038292
|
|
8.535452 0.000000 8.535452 -0.087205 0.024421 -0.074387
|
|
2.845151 5.690301 8.535452 0.016708 -0.007157 0.074387
|
|
8.535452 5.690301 8.535452 -0.016708 -0.024421 -0.038292
|
|
2.845151 2.845151 0.000000 0.036580 -0.042919 -0.009949
|
|
8.535452 2.845151 0.000000 -0.036580 0.079014 -0.021628
|
|
2.845151 8.535452 0.000000 -0.072716 0.042919 0.021628
|
|
8.535452 8.535452 0.000000 0.072716 -0.079014 0.009949
|
|
2.845151 2.845151 5.690301 0.072716 -0.079014 0.009949
|
|
8.535452 2.845151 5.690301 -0.072716 0.042919 0.021628
|
|
2.845151 8.535452 5.690301 -0.036580 0.079014 -0.021628
|
|
8.535452 8.535452 5.690301 0.036580 -0.042919 -0.009949
|
|
2.845151 2.845151 2.845151 0.004773 -0.121817 -0.075609
|
|
8.535452 2.845151 2.845151 -0.004773 0.094434 0.124231
|
|
2.845151 8.535452 2.845151 -0.189066 0.121817 -0.124231
|
|
8.535452 8.535452 2.845151 0.189066 -0.094434 0.075609
|
|
2.845151 2.845151 8.535452 0.189066 -0.094434 0.075609
|
|
8.535452 2.845151 8.535452 -0.189066 0.121817 -0.124231
|
|
2.845151 8.535452 8.535452 -0.004773 0.094434 0.124231
|
|
8.535452 8.535452 8.535452 0.004773 -0.121817 -0.075609
|
|
2.845151 0.000000 0.000000 0.030470 -0.039620 0.024048
|
|
8.535452 0.000000 0.000000 -0.030470 -0.009002 0.003334
|
|
2.845151 5.690301 0.000000 -0.094557 0.039620 -0.003334
|
|
8.535452 5.690301 0.000000 0.094557 0.009002 -0.024048
|
|
2.845151 0.000000 5.690301 0.094557 0.009002 -0.024048
|
|
8.535452 0.000000 5.690301 -0.094557 0.039620 -0.003334
|
|
2.845151 5.690301 5.690301 -0.030470 -0.009002 0.003334
|
|
8.535452 5.690301 5.690301 0.030470 -0.039620 0.024048
|
|
0.000000 2.845151 0.000000 0.084611 0.094522 0.064145
|
|
5.690301 2.845151 0.000000 -0.084611 -0.030506 -0.120148
|
|
0.000000 8.535452 0.000000 0.115229 -0.094522 0.120148
|
|
5.690301 8.535452 0.000000 -0.115229 0.030506 -0.064145
|
|
0.000000 2.845151 5.690301 -0.115229 0.030506 -0.064145
|
|
5.690301 2.845151 5.690301 0.115229 -0.094522 0.120148
|
|
0.000000 8.535452 5.690301 -0.084611 -0.030506 -0.120148
|
|
5.690301 8.535452 5.690301 0.084611 0.094522 0.064145
|
|
0.000000 0.000000 2.845151 0.118482 -0.124921 -0.000036
|
|
5.690301 0.000000 2.845151 -0.118482 0.068918 0.064051
|
|
0.000000 5.690301 2.845151 -0.097769 0.124921 -0.064051
|
|
5.690301 5.690301 2.845151 0.097769 -0.068918 0.000036
|
|
0.000000 0.000000 8.535452 0.097769 -0.068918 0.000036
|
|
5.690301 0.000000 8.535452 -0.097769 0.124921 -0.064051
|
|
0.000000 5.690301 8.535452 -0.118482 0.068918 0.064051
|
|
5.690301 5.690301 8.535452 0.118482 -0.124921 -0.000036
|
|
|
|
82 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.035201 -0.022275 0.033118
|
|
5.690301 0.000000 0.000000 -0.035201 -0.083050 0.107477
|
|
0.000000 5.690301 0.000000 0.078036 0.022275 -0.107477
|
|
5.690301 5.690301 0.000000 -0.078036 0.083050 -0.033118
|
|
0.000000 0.000000 5.690301 -0.078036 0.083050 -0.033118
|
|
5.690301 0.000000 5.690301 0.078036 0.022275 -0.107477
|
|
0.000000 5.690301 5.690301 -0.035201 -0.083050 0.107477
|
|
5.690301 5.690301 5.690301 0.035201 -0.022275 0.033118
|
|
0.000000 2.845151 2.845151 0.035327 -0.078487 0.033090
|
|
5.690301 2.845151 2.845151 -0.035327 -0.062108 0.072236
|
|
0.000000 8.535452 2.845151 0.013934 0.078487 -0.072236
|
|
5.690301 8.535452 2.845151 -0.013934 0.062108 -0.033090
|
|
0.000000 2.845151 8.535452 -0.013934 0.062108 -0.033090
|
|
5.690301 2.845151 8.535452 0.013934 0.078487 -0.072236
|
|
0.000000 8.535452 8.535452 -0.035327 -0.062108 0.072236
|
|
5.690301 8.535452 8.535452 0.035327 -0.078487 0.033090
|
|
2.845151 0.000000 2.845151 0.028990 0.006123 -0.042489
|
|
8.535452 0.000000 2.845151 -0.028990 -0.015271 0.070748
|
|
2.845151 5.690301 2.845151 0.045370 -0.006123 -0.070748
|
|
8.535452 5.690301 2.845151 -0.045370 0.015271 0.042489
|
|
2.845151 0.000000 8.535452 -0.045370 0.015271 0.042489
|
|
8.535452 0.000000 8.535452 0.045370 -0.006123 -0.070748
|
|
2.845151 5.690301 8.535452 -0.028990 -0.015271 0.070748
|
|
8.535452 5.690301 8.535452 0.028990 0.006123 -0.042489
|
|
2.845151 2.845151 0.000000 -0.049961 0.035547 0.020056
|
|
8.535452 2.845151 0.000000 0.049961 -0.007288 -0.029204
|
|
2.845151 8.535452 0.000000 0.010815 -0.035547 0.029204
|
|
8.535452 8.535452 0.000000 -0.010815 0.007288 -0.020056
|
|
2.845151 2.845151 5.690301 -0.010815 0.007288 -0.020056
|
|
8.535452 2.845151 5.690301 0.010815 -0.035547 0.029204
|
|
2.845151 8.535452 5.690301 0.049961 -0.007288 -0.029204
|
|
8.535452 8.535452 5.690301 -0.049961 0.035547 0.020056
|
|
2.845151 2.845151 2.845151 0.012046 -0.086690 -0.007016
|
|
8.535452 2.845151 2.845151 -0.012046 -0.162659 0.193812
|
|
2.845151 8.535452 2.845151 0.119833 0.086690 -0.193812
|
|
8.535452 8.535452 2.845151 -0.119833 0.162659 0.007016
|
|
2.845151 2.845151 8.535452 -0.119833 0.162659 0.007016
|
|
8.535452 2.845151 8.535452 0.119833 0.086690 -0.193812
|
|
2.845151 8.535452 8.535452 -0.012046 -0.162659 0.193812
|
|
8.535452 8.535452 8.535452 0.012046 -0.086690 -0.007016
|
|
2.845151 0.000000 0.000000 -0.049238 -0.074428 0.168357
|
|
8.535452 0.000000 0.000000 0.049238 -0.112369 0.080992
|
|
2.845151 5.690301 0.000000 -0.020189 0.074428 -0.080992
|
|
8.535452 5.690301 0.000000 0.020189 0.112369 -0.168357
|
|
2.845151 0.000000 5.690301 0.020189 0.112369 -0.168357
|
|
8.535452 0.000000 5.690301 -0.020189 0.074428 -0.080992
|
|
2.845151 5.690301 5.690301 0.049238 -0.112369 0.080992
|
|
8.535452 5.690301 5.690301 -0.049238 -0.074428 0.168357
|
|
0.000000 2.845151 0.000000 0.119385 0.010535 -0.074052
|
|
5.690301 2.845151 0.000000 -0.119385 0.039584 0.057827
|
|
0.000000 8.535452 0.000000 0.081443 -0.010535 -0.057827
|
|
5.690301 8.535452 0.000000 -0.081443 -0.039584 0.074052
|
|
0.000000 2.845151 5.690301 -0.081443 -0.039584 0.074052
|
|
5.690301 2.845151 5.690301 0.081443 -0.010535 -0.057827
|
|
0.000000 8.535452 5.690301 -0.119385 0.039584 0.057827
|
|
5.690301 8.535452 5.690301 0.119385 0.010535 -0.074052
|
|
0.000000 0.000000 2.845151 0.005698 0.045781 -0.009654
|
|
5.690301 0.000000 2.845151 -0.005698 -0.062005 0.059773
|
|
0.000000 5.690301 2.845151 0.081667 -0.045781 -0.059773
|
|
5.690301 5.690301 2.845151 -0.081667 0.062005 0.009654
|
|
0.000000 0.000000 8.535452 -0.081667 0.062005 0.009654
|
|
5.690301 0.000000 8.535452 0.081667 -0.045781 -0.059773
|
|
0.000000 5.690301 8.535452 -0.005698 -0.062005 0.059773
|
|
5.690301 5.690301 8.535452 0.005698 0.045781 -0.009654
|
|
|
|
83 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.035963 -0.007907 -0.025031
|
|
5.690301 0.000000 0.000000 0.035963 -0.036748 -0.037543
|
|
0.000000 5.690301 0.000000 -0.022511 0.007907 0.037543
|
|
5.690301 5.690301 0.000000 0.022511 0.036748 0.025031
|
|
0.000000 0.000000 5.690301 0.022511 0.036748 0.025031
|
|
5.690301 0.000000 5.690301 -0.022511 0.007907 0.037543
|
|
0.000000 5.690301 5.690301 0.035963 -0.036748 -0.037543
|
|
5.690301 5.690301 5.690301 -0.035963 -0.007907 -0.025031
|
|
0.000000 2.845151 2.845151 0.103203 0.075860 0.021794
|
|
5.690301 2.845151 2.845151 -0.103203 -0.013287 0.022861
|
|
0.000000 8.535452 2.845151 0.099868 -0.075860 -0.022861
|
|
5.690301 8.535452 2.845151 -0.099868 0.013287 -0.021794
|
|
0.000000 2.845151 8.535452 -0.099868 0.013287 -0.021794
|
|
5.690301 2.845151 8.535452 0.099868 -0.075860 -0.022861
|
|
0.000000 8.535452 8.535452 -0.103203 -0.013287 0.022861
|
|
5.690301 8.535452 8.535452 0.103203 0.075860 0.021794
|
|
2.845151 0.000000 2.845151 0.038318 -0.006924 0.038147
|
|
8.535452 0.000000 2.845151 -0.038318 -0.010258 -0.020327
|
|
2.845151 5.690301 2.845151 -0.050830 0.006924 0.020327
|
|
8.535452 5.690301 2.845151 0.050830 0.010258 -0.038147
|
|
2.845151 0.000000 8.535452 0.050830 0.010258 -0.038147
|
|
8.535452 0.000000 8.535452 -0.050830 0.006924 0.020327
|
|
2.845151 5.690301 8.535452 -0.038318 -0.010258 -0.020327
|
|
8.535452 5.690301 8.535452 0.038318 -0.006924 0.038147
|
|
2.845151 2.845151 0.000000 -0.014955 0.015636 0.092944
|
|
8.535452 2.845151 0.000000 0.014955 0.002184 -0.110126
|
|
2.845151 8.535452 0.000000 0.013887 -0.015636 0.110126
|
|
8.535452 8.535452 0.000000 -0.013887 -0.002184 -0.092944
|
|
2.845151 2.845151 5.690301 -0.013887 -0.002184 -0.092944
|
|
8.535452 2.845151 5.690301 0.013887 -0.015636 0.110126
|
|
2.845151 8.535452 5.690301 0.014955 0.002184 -0.110126
|
|
8.535452 8.535452 5.690301 -0.014955 0.015636 0.092944
|
|
2.845151 2.845151 2.845151 -0.036671 0.067416 0.091451
|
|
8.535452 2.845151 2.845151 0.036671 0.043559 -0.012255
|
|
2.845151 8.535452 2.845151 0.014481 -0.067416 0.012255
|
|
8.535452 8.535452 2.845151 -0.014481 -0.043559 -0.091451
|
|
2.845151 2.845151 8.535452 -0.014481 -0.043559 -0.091451
|
|
8.535452 2.845151 8.535452 0.014481 -0.067416 0.012255
|
|
2.845151 8.535452 8.535452 0.036671 0.043559 -0.012255
|
|
8.535452 8.535452 8.535452 -0.036671 0.067416 0.091451
|
|
2.845151 0.000000 0.000000 0.078106 -0.036641 0.124587
|
|
8.535452 0.000000 0.000000 -0.078106 -0.042555 -0.235563
|
|
2.845151 5.690301 0.000000 -0.079999 0.036641 0.235563
|
|
8.535452 5.690301 0.000000 0.079999 0.042555 -0.124587
|
|
2.845151 0.000000 5.690301 0.079999 0.042555 -0.124587
|
|
8.535452 0.000000 5.690301 -0.079999 0.036641 0.235563
|
|
2.845151 5.690301 5.690301 -0.078106 -0.042555 -0.235563
|
|
8.535452 5.690301 5.690301 0.078106 -0.036641 0.124587
|
|
0.000000 2.845151 0.000000 -0.048896 0.094855 -0.004141
|
|
5.690301 2.845151 0.000000 0.048896 -0.063250 -0.026331
|
|
0.000000 8.535452 0.000000 -0.054810 -0.094855 0.026331
|
|
5.690301 8.535452 0.000000 0.054810 0.063250 0.004141
|
|
0.000000 2.845151 5.690301 0.054810 0.063250 0.004141
|
|
5.690301 2.845151 5.690301 -0.054810 -0.094855 0.026331
|
|
0.000000 8.535452 5.690301 0.048896 -0.063250 -0.026331
|
|
5.690301 8.535452 5.690301 -0.048896 0.094855 -0.004141
|
|
0.000000 0.000000 2.845151 0.168147 0.010339 0.014856
|
|
5.690301 0.000000 2.845151 -0.168147 -0.040812 0.016749
|
|
0.000000 5.690301 2.845151 0.192004 -0.010339 -0.016749
|
|
5.690301 5.690301 2.845151 -0.192004 0.040812 -0.014856
|
|
0.000000 0.000000 8.535452 -0.192004 0.040812 -0.014856
|
|
5.690301 0.000000 8.535452 0.192004 -0.010339 -0.016749
|
|
0.000000 5.690301 8.535452 -0.168147 -0.040812 0.016749
|
|
5.690301 5.690301 8.535452 0.168147 0.010339 0.014856
|
|
|
|
84 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.032423 0.056950 -0.010460
|
|
5.690301 0.000000 0.000000 -0.032423 0.038404 -0.033922
|
|
0.000000 5.690301 0.000000 0.026492 -0.056950 0.033922
|
|
5.690301 5.690301 0.000000 -0.026492 -0.038404 0.010460
|
|
0.000000 0.000000 5.690301 -0.026492 -0.038404 0.010460
|
|
5.690301 0.000000 5.690301 0.026492 -0.056950 0.033922
|
|
0.000000 5.690301 5.690301 -0.032423 0.038404 -0.033922
|
|
5.690301 5.690301 5.690301 0.032423 0.056950 -0.010460
|
|
0.000000 2.845151 2.845151 0.113577 -0.016855 -0.069166
|
|
5.690301 2.845151 2.845151 -0.113577 0.061237 -0.026187
|
|
0.000000 8.535452 2.845151 -0.067031 0.016855 0.026187
|
|
5.690301 8.535452 2.845151 0.067031 -0.061237 0.069166
|
|
0.000000 2.845151 8.535452 0.067031 -0.061237 0.069166
|
|
5.690301 2.845151 8.535452 -0.067031 0.016855 0.026187
|
|
0.000000 8.535452 8.535452 -0.113577 0.061237 -0.026187
|
|
5.690301 8.535452 8.535452 0.113577 -0.016855 -0.069166
|
|
2.845151 0.000000 2.845151 -0.050777 0.082516 -0.007826
|
|
8.535452 0.000000 2.845151 0.050777 -0.098092 0.051088
|
|
2.845151 5.690301 2.845151 0.027315 -0.082516 -0.051088
|
|
8.535452 5.690301 2.845151 -0.027315 0.098092 0.007826
|
|
2.845151 0.000000 8.535452 -0.027315 0.098092 0.007826
|
|
8.535452 0.000000 8.535452 0.027315 -0.082516 -0.051088
|
|
2.845151 5.690301 8.535452 0.050777 -0.098092 0.051088
|
|
8.535452 5.690301 8.535452 -0.050777 0.082516 -0.007826
|
|
2.845151 2.845151 0.000000 -0.030762 0.018665 0.015485
|
|
8.535452 2.845151 0.000000 0.030762 0.024596 -0.031061
|
|
2.845151 8.535452 0.000000 -0.012216 -0.018665 0.031061
|
|
8.535452 8.535452 0.000000 0.012216 -0.024596 -0.015485
|
|
2.845151 2.845151 5.690301 0.012216 -0.024596 -0.015485
|
|
8.535452 2.845151 5.690301 -0.012216 -0.018665 0.031061
|
|
2.845151 8.535452 5.690301 0.030762 0.024596 -0.031061
|
|
8.535452 8.535452 5.690301 -0.030762 0.018665 0.015485
|
|
2.845151 2.845151 2.845151 -0.037251 0.034097 -0.136799
|
|
8.535452 2.845151 2.845151 0.037251 0.044616 -0.032313
|
|
2.845151 8.535452 2.845151 -0.004359 -0.034097 0.032313
|
|
8.535452 8.535452 2.845151 0.004359 -0.044616 0.136799
|
|
2.845151 2.845151 8.535452 0.004359 -0.044616 0.136799
|
|
8.535452 2.845151 8.535452 -0.004359 -0.034097 0.032313
|
|
2.845151 8.535452 8.535452 0.037251 0.044616 -0.032313
|
|
8.535452 8.535452 8.535452 -0.037251 0.034097 -0.136799
|
|
2.845151 0.000000 0.000000 -0.107361 0.244712 0.001919
|
|
8.535452 0.000000 0.000000 0.107361 -0.075601 -0.080632
|
|
2.845151 5.690301 0.000000 0.031138 -0.244712 0.080632
|
|
8.535452 5.690301 0.000000 -0.031138 0.075601 -0.001919
|
|
2.845151 0.000000 5.690301 -0.031138 0.075601 -0.001919
|
|
8.535452 0.000000 5.690301 0.031138 -0.244712 0.080632
|
|
2.845151 5.690301 5.690301 0.107361 -0.075601 -0.080632
|
|
8.535452 5.690301 5.690301 -0.107361 0.244712 0.001919
|
|
0.000000 2.845151 0.000000 0.212399 -0.030886 0.006993
|
|
5.690301 2.845151 0.000000 -0.212399 0.107612 -0.034617
|
|
0.000000 8.535452 0.000000 -0.107913 0.030886 0.034617
|
|
5.690301 8.535452 0.000000 0.107913 -0.107612 -0.006993
|
|
0.000000 2.845151 5.690301 0.107913 -0.107612 -0.006993
|
|
5.690301 2.845151 5.690301 -0.107913 0.030886 0.034617
|
|
0.000000 8.535452 5.690301 -0.212399 0.107612 -0.034617
|
|
5.690301 8.535452 5.690301 0.212399 -0.030886 0.006993
|
|
0.000000 0.000000 2.845151 0.046535 0.002634 0.000251
|
|
5.690301 0.000000 2.845151 -0.046535 -0.030258 0.076474
|
|
0.000000 5.690301 2.845151 0.036016 -0.002634 -0.076474
|
|
5.690301 5.690301 2.845151 -0.036016 0.030258 -0.000251
|
|
0.000000 0.000000 8.535452 -0.036016 0.030258 -0.000251
|
|
5.690301 0.000000 8.535452 0.036016 -0.002634 -0.076474
|
|
0.000000 5.690301 8.535452 -0.046535 -0.030258 0.076474
|
|
5.690301 5.690301 8.535452 0.046535 0.002634 0.000251
|
|
|
|
85 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.031602 0.073066 0.018874
|
|
5.690301 0.000000 0.000000 -0.031602 -0.004740 0.073439
|
|
0.000000 5.690301 0.000000 -0.089503 -0.073066 -0.073439
|
|
5.690301 5.690301 0.000000 0.089503 0.004740 -0.018874
|
|
0.000000 0.000000 5.690301 0.089503 0.004740 -0.018874
|
|
5.690301 0.000000 5.690301 -0.089503 -0.073066 -0.073439
|
|
0.000000 5.690301 5.690301 -0.031602 -0.004740 0.073439
|
|
5.690301 5.690301 5.690301 0.031602 0.073066 0.018874
|
|
0.000000 2.845151 2.845151 0.019277 0.012563 -0.024909
|
|
5.690301 2.845151 2.845151 -0.019277 -0.104876 -0.043417
|
|
0.000000 8.535452 2.845151 -0.045337 -0.012563 0.043417
|
|
5.690301 8.535452 2.845151 0.045337 0.104876 0.024909
|
|
0.000000 2.845151 8.535452 0.045337 0.104876 0.024909
|
|
5.690301 2.845151 8.535452 -0.045337 -0.012563 0.043417
|
|
0.000000 8.535452 8.535452 -0.019277 -0.104876 -0.043417
|
|
5.690301 8.535452 8.535452 0.019277 0.012563 -0.024909
|
|
2.845151 0.000000 2.845151 0.086002 0.018737 0.019694
|
|
8.535452 0.000000 2.845151 -0.086002 -0.045877 -0.038206
|
|
2.845151 5.690301 2.845151 -0.031438 -0.018737 0.038206
|
|
8.535452 5.690301 2.845151 0.031438 0.045877 -0.019694
|
|
2.845151 0.000000 8.535452 0.031438 0.045877 -0.019694
|
|
8.535452 0.000000 8.535452 -0.031438 -0.018737 0.038206
|
|
2.845151 5.690301 8.535452 -0.086002 -0.045877 -0.038206
|
|
8.535452 5.690301 8.535452 0.086002 0.018737 0.019694
|
|
2.845151 2.845151 0.000000 -0.029649 -0.069809 -0.026600
|
|
8.535452 2.845151 0.000000 0.029649 0.051296 -0.000540
|
|
2.845151 8.535452 0.000000 0.048157 0.069809 0.000540
|
|
8.535452 8.535452 0.000000 -0.048157 -0.051296 0.026600
|
|
2.845151 2.845151 5.690301 -0.048157 -0.051296 0.026600
|
|
8.535452 2.845151 5.690301 0.048157 0.069809 0.000540
|
|
2.845151 8.535452 5.690301 0.029649 0.051296 -0.000540
|
|
8.535452 8.535452 5.690301 -0.029649 -0.069809 -0.026600
|
|
2.845151 2.845151 2.845151 -0.020609 -0.189251 -0.009245
|
|
8.535452 2.845151 2.845151 0.020609 0.025531 -0.111932
|
|
2.845151 8.535452 2.845151 0.117381 0.189251 0.111932
|
|
8.535452 8.535452 2.845151 -0.117381 -0.025531 0.009245
|
|
2.845151 2.845151 8.535452 -0.117381 -0.025531 0.009245
|
|
8.535452 2.845151 8.535452 0.117381 0.189251 0.111932
|
|
2.845151 8.535452 8.535452 0.020609 0.025531 -0.111932
|
|
8.535452 8.535452 8.535452 -0.020609 -0.189251 -0.009245
|
|
2.845151 0.000000 0.000000 0.120553 0.117886 0.058751
|
|
8.535452 0.000000 0.000000 -0.120553 0.003292 0.104969
|
|
2.845151 5.690301 0.000000 -0.087729 -0.117886 -0.104969
|
|
8.535452 5.690301 0.000000 0.087729 -0.003292 -0.058751
|
|
2.845151 0.000000 5.690301 0.087729 -0.003292 -0.058751
|
|
8.535452 0.000000 5.690301 -0.087729 -0.117886 -0.104969
|
|
2.845151 5.690301 5.690301 -0.120553 0.003292 0.104969
|
|
8.535452 5.690301 5.690301 0.120553 0.117886 0.058751
|
|
0.000000 2.845151 0.000000 0.005953 0.087725 -0.072452
|
|
5.690301 2.845151 0.000000 -0.005953 -0.120557 0.024319
|
|
0.000000 8.535452 0.000000 -0.108641 -0.087725 -0.024319
|
|
5.690301 8.535452 0.000000 0.108641 0.120557 0.072452
|
|
0.000000 2.845151 5.690301 0.108641 0.120557 0.072452
|
|
5.690301 2.845151 5.690301 -0.108641 -0.087725 -0.024319
|
|
0.000000 8.535452 5.690301 -0.005953 -0.120557 0.024319
|
|
5.690301 8.535452 5.690301 0.005953 0.087725 -0.072452
|
|
0.000000 0.000000 2.845151 0.084282 0.044929 -0.000004
|
|
5.690301 0.000000 2.845151 -0.084282 -0.093062 -0.032829
|
|
0.000000 5.690301 2.845151 -0.130501 -0.044929 0.032829
|
|
5.690301 5.690301 2.845151 0.130501 0.093062 0.000004
|
|
0.000000 0.000000 8.535452 0.130501 0.093062 0.000004
|
|
5.690301 0.000000 8.535452 -0.130501 -0.044929 0.032829
|
|
0.000000 5.690301 8.535452 -0.084282 -0.093062 -0.032829
|
|
5.690301 5.690301 8.535452 0.084282 0.044929 -0.000004
|
|
|
|
86 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.043040 -0.031833 -0.047400
|
|
5.690301 0.000000 0.000000 0.043040 0.025359 0.032906
|
|
0.000000 5.690301 0.000000 -0.023807 0.031833 -0.032906
|
|
5.690301 5.690301 0.000000 0.023807 -0.025359 0.047400
|
|
0.000000 0.000000 5.690301 0.023807 -0.025359 0.047400
|
|
5.690301 0.000000 5.690301 -0.023807 0.031833 -0.032906
|
|
0.000000 5.690301 5.690301 0.043040 0.025359 0.032906
|
|
5.690301 5.690301 5.690301 -0.043040 -0.031833 -0.047400
|
|
0.000000 2.845151 2.845151 -0.025845 0.013459 -0.025687
|
|
5.690301 2.845151 2.845151 0.025845 0.001035 0.032160
|
|
0.000000 8.535452 2.845151 -0.016697 -0.013459 -0.032160
|
|
5.690301 8.535452 2.845151 0.016697 -0.001035 0.025687
|
|
0.000000 2.845151 8.535452 0.016697 -0.001035 0.025687
|
|
5.690301 2.845151 8.535452 -0.016697 -0.013459 -0.032160
|
|
0.000000 8.535452 8.535452 0.025845 0.001035 0.032160
|
|
5.690301 8.535452 8.535452 -0.025845 0.013459 -0.025687
|
|
2.845151 0.000000 2.845151 0.046366 -0.053232 0.120934
|
|
8.535452 0.000000 2.845151 -0.046366 -0.044084 0.054088
|
|
2.845151 5.690301 2.845151 0.033941 0.053232 -0.054088
|
|
8.535452 5.690301 2.845151 -0.033941 0.044084 -0.120934
|
|
2.845151 0.000000 8.535452 -0.033941 0.044084 -0.120934
|
|
8.535452 0.000000 8.535452 0.033941 0.053232 -0.054088
|
|
2.845151 5.690301 8.535452 -0.046366 -0.044084 0.054088
|
|
8.535452 5.690301 8.535452 0.046366 -0.053232 0.120934
|
|
2.845151 2.845151 0.000000 -0.000328 0.097128 -0.069930
|
|
8.535452 2.845151 0.000000 0.000328 0.077895 -0.027387
|
|
2.845151 8.535452 0.000000 -0.057519 -0.097128 0.027387
|
|
8.535452 8.535452 0.000000 0.057519 -0.077895 0.069930
|
|
2.845151 2.845151 5.690301 0.057519 -0.077895 0.069930
|
|
8.535452 2.845151 5.690301 -0.057519 -0.097128 0.027387
|
|
2.845151 8.535452 5.690301 0.000328 0.077895 -0.027387
|
|
8.535452 8.535452 5.690301 -0.000328 0.097128 -0.069930
|
|
2.845151 2.845151 2.845151 0.121928 0.029908 0.065017
|
|
8.535452 2.845151 2.845151 -0.121928 -0.004202 -0.053537
|
|
2.845151 8.535452 2.845151 0.020497 -0.029908 0.053537
|
|
8.535452 8.535452 2.845151 -0.020497 0.004202 -0.065017
|
|
2.845151 2.845151 8.535452 -0.020497 0.004202 -0.065017
|
|
8.535452 2.845151 8.535452 0.020497 -0.029908 0.053537
|
|
2.845151 8.535452 8.535452 -0.121928 -0.004202 -0.053537
|
|
8.535452 8.535452 8.535452 0.121928 0.029908 0.065017
|
|
2.845151 0.000000 0.000000 -0.040279 -0.013853 -0.050578
|
|
8.535452 0.000000 0.000000 0.040279 0.002372 0.024872
|
|
2.845151 5.690301 0.000000 -0.062314 0.013853 -0.024872
|
|
8.535452 5.690301 0.000000 0.062314 -0.002372 0.050578
|
|
2.845151 0.000000 5.690301 0.062314 -0.002372 0.050578
|
|
8.535452 0.000000 5.690301 -0.062314 0.013853 -0.024872
|
|
2.845151 5.690301 5.690301 0.040279 0.002372 0.024872
|
|
8.535452 5.690301 5.690301 -0.040279 -0.013853 -0.050578
|
|
0.000000 2.845151 0.000000 -0.067389 0.166221 -0.157509
|
|
5.690301 2.845151 0.000000 0.067389 0.144186 -0.015084
|
|
0.000000 8.535452 0.000000 -0.051165 -0.166221 0.015084
|
|
5.690301 8.535452 0.000000 0.051165 -0.144186 0.157509
|
|
0.000000 2.845151 5.690301 0.051165 -0.144186 0.157509
|
|
5.690301 2.845151 5.690301 -0.051165 -0.166221 0.015084
|
|
0.000000 8.535452 5.690301 0.067389 0.144186 -0.015084
|
|
5.690301 8.535452 5.690301 -0.067389 0.166221 -0.157509
|
|
0.000000 0.000000 2.845151 -0.054780 -0.137012 0.103907
|
|
5.690301 0.000000 2.845151 0.054780 -0.035581 0.206500
|
|
0.000000 5.690301 2.845151 -0.020670 0.137012 -0.206500
|
|
5.690301 5.690301 2.845151 0.020670 0.035581 -0.103907
|
|
0.000000 0.000000 8.535452 0.020670 0.035581 -0.103907
|
|
5.690301 0.000000 8.535452 -0.020670 0.137012 -0.206500
|
|
0.000000 5.690301 8.535452 0.054780 -0.035581 0.206500
|
|
5.690301 5.690301 8.535452 -0.054780 -0.137012 0.103907
|
|
|
|
87 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.000197 0.084201 -0.015076
|
|
5.690301 0.000000 0.000000 0.000197 -0.005463 -0.040000
|
|
0.000000 5.690301 0.000000 0.103276 -0.084201 0.040000
|
|
5.690301 5.690301 0.000000 -0.103276 0.005463 0.015076
|
|
0.000000 0.000000 5.690301 -0.103276 0.005463 0.015076
|
|
5.690301 0.000000 5.690301 0.103276 -0.084201 0.040000
|
|
0.000000 5.690301 5.690301 0.000197 -0.005463 -0.040000
|
|
5.690301 5.690301 5.690301 -0.000197 0.084201 -0.015076
|
|
0.000000 2.845151 2.845151 -0.046677 0.089181 -0.049424
|
|
5.690301 2.845151 2.845151 0.046677 -0.034105 -0.029314
|
|
0.000000 8.535452 2.845151 -0.001971 -0.089181 0.029314
|
|
5.690301 8.535452 2.845151 0.001971 0.034105 0.049424
|
|
0.000000 2.845151 8.535452 0.001971 0.034105 0.049424
|
|
5.690301 2.845151 8.535452 -0.001971 -0.089181 0.029314
|
|
0.000000 8.535452 8.535452 0.046677 -0.034105 -0.029314
|
|
5.690301 8.535452 8.535452 -0.046677 0.089181 -0.049424
|
|
2.845151 0.000000 2.845151 0.049181 -0.032995 -0.038694
|
|
8.535452 0.000000 2.845151 -0.049181 0.011712 0.064385
|
|
2.845151 5.690301 2.845151 -0.074105 0.032995 -0.064385
|
|
8.535452 5.690301 2.845151 0.074105 -0.011712 0.038694
|
|
2.845151 0.000000 8.535452 0.074105 -0.011712 0.038694
|
|
8.535452 0.000000 8.535452 -0.074105 0.032995 -0.064385
|
|
2.845151 5.690301 8.535452 -0.049181 0.011712 0.064385
|
|
8.535452 5.690301 8.535452 0.049181 -0.032995 -0.038694
|
|
2.845151 2.845151 0.000000 -0.054887 0.064582 -0.034965
|
|
8.535452 2.845151 0.000000 0.054887 -0.038891 0.013683
|
|
2.845151 8.535452 0.000000 0.034777 -0.064582 -0.013683
|
|
8.535452 8.535452 0.000000 -0.034777 0.038891 0.034965
|
|
2.845151 2.845151 5.690301 -0.034777 0.038891 0.034965
|
|
8.535452 2.845151 5.690301 0.034777 -0.064582 -0.013683
|
|
2.845151 8.535452 5.690301 0.054887 -0.038891 0.013683
|
|
8.535452 8.535452 5.690301 -0.054887 0.064582 -0.034965
|
|
2.845151 2.845151 2.845151 -0.101612 0.140596 -0.161229
|
|
8.535452 2.845151 2.845151 0.101612 -0.042917 0.021585
|
|
2.845151 8.535452 2.845151 0.057409 -0.140596 -0.021585
|
|
8.535452 8.535452 2.845151 -0.057409 0.042917 0.161229
|
|
2.845151 2.845151 8.535452 -0.057409 0.042917 0.161229
|
|
8.535452 2.845151 8.535452 0.057409 -0.140596 -0.021585
|
|
2.845151 8.535452 8.535452 0.101612 -0.042917 0.021585
|
|
8.535452 8.535452 8.535452 -0.101612 0.140596 -0.161229
|
|
2.845151 0.000000 0.000000 0.091492 0.030177 -0.091979
|
|
8.535452 0.000000 0.000000 -0.091492 0.109466 -0.005700
|
|
2.845151 5.690301 0.000000 -0.127158 -0.030177 0.005700
|
|
8.535452 5.690301 0.000000 0.127158 -0.109466 0.091979
|
|
2.845151 0.000000 5.690301 0.127158 -0.109466 0.091979
|
|
8.535452 0.000000 5.690301 -0.127158 -0.030177 0.005700
|
|
2.845151 5.690301 5.690301 -0.091492 0.109466 -0.005700
|
|
8.535452 5.690301 5.690301 0.091492 0.030177 -0.091979
|
|
0.000000 2.845151 0.000000 0.051763 0.132107 0.003229
|
|
5.690301 2.845151 0.000000 -0.051763 -0.086543 -0.040974
|
|
0.000000 8.535452 0.000000 0.131051 -0.132107 0.040974
|
|
5.690301 8.535452 0.000000 -0.131051 0.086543 -0.003229
|
|
0.000000 2.845151 5.690301 -0.131051 0.086543 -0.003229
|
|
5.690301 2.845151 5.690301 0.131051 -0.132107 0.040974
|
|
0.000000 8.535452 5.690301 -0.051763 -0.086543 -0.040974
|
|
5.690301 8.535452 5.690301 0.051763 0.132107 0.003229
|
|
0.000000 0.000000 2.845151 -0.134895 0.060638 0.004949
|
|
5.690301 0.000000 2.845151 0.134895 -0.098384 0.040615
|
|
0.000000 5.690301 2.845151 0.048617 -0.060638 -0.040615
|
|
5.690301 5.690301 2.845151 -0.048617 0.098384 -0.004949
|
|
0.000000 0.000000 8.535452 -0.048617 0.098384 -0.004949
|
|
5.690301 0.000000 8.535452 0.048617 -0.060638 -0.040615
|
|
0.000000 5.690301 8.535452 0.134895 -0.098384 0.040615
|
|
5.690301 5.690301 8.535452 -0.134895 0.060638 0.004949
|
|
|
|
88 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.073510 0.030857 -0.105222
|
|
5.690301 0.000000 0.000000 -0.073510 0.044023 0.042455
|
|
0.000000 5.690301 0.000000 -0.003797 -0.030857 -0.042455
|
|
5.690301 5.690301 0.000000 0.003797 -0.044023 0.105222
|
|
0.000000 0.000000 5.690301 0.003797 -0.044023 0.105222
|
|
5.690301 0.000000 5.690301 -0.003797 -0.030857 -0.042455
|
|
0.000000 5.690301 5.690301 -0.073510 0.044023 0.042455
|
|
5.690301 5.690301 5.690301 0.073510 0.030857 -0.105222
|
|
0.000000 2.845151 2.845151 -0.017987 0.011178 -0.060534
|
|
5.690301 2.845151 2.845151 0.017987 0.051589 -0.014346
|
|
0.000000 8.535452 2.845151 0.073587 -0.011178 0.014346
|
|
5.690301 8.535452 2.845151 -0.073587 -0.051589 0.060534
|
|
0.000000 2.845151 8.535452 -0.073587 -0.051589 0.060534
|
|
5.690301 2.845151 8.535452 0.073587 -0.011178 0.014346
|
|
0.000000 8.535452 8.535452 0.017987 0.051589 -0.014346
|
|
5.690301 8.535452 8.535452 -0.017987 0.011178 -0.060534
|
|
2.845151 0.000000 2.845151 0.053633 -0.052311 -0.060003
|
|
8.535452 0.000000 2.845151 -0.053633 0.039263 0.009710
|
|
2.845151 5.690301 2.845151 0.094044 0.052311 -0.009710
|
|
8.535452 5.690301 2.845151 -0.094044 -0.039263 0.060003
|
|
2.845151 0.000000 8.535452 -0.094044 -0.039263 0.060003
|
|
8.535452 0.000000 8.535452 0.094044 0.052311 -0.009710
|
|
2.845151 5.690301 8.535452 -0.053633 0.039263 0.009710
|
|
8.535452 5.690301 8.535452 0.053633 -0.052311 -0.060003
|
|
2.845151 2.845151 0.000000 -0.016511 -0.063800 0.021276
|
|
8.535452 2.845151 0.000000 0.016511 0.013507 -0.034324
|
|
2.845151 8.535452 0.000000 -0.029677 0.063800 0.034324
|
|
8.535452 8.535452 0.000000 0.029677 -0.013507 -0.021276
|
|
2.845151 2.845151 5.690301 0.029677 -0.013507 -0.021276
|
|
8.535452 2.845151 5.690301 -0.029677 0.063800 0.034324
|
|
2.845151 8.535452 5.690301 0.016511 0.013507 -0.034324
|
|
8.535452 8.535452 5.690301 -0.016511 -0.063800 0.021276
|
|
2.845151 2.845151 2.845151 0.142629 -0.012893 -0.128220
|
|
8.535452 2.845151 2.845151 -0.142629 0.124213 -0.004582
|
|
2.845151 8.535452 2.845151 0.119279 0.012893 0.004582
|
|
8.535452 8.535452 2.845151 -0.119279 -0.124213 0.128220
|
|
2.845151 2.845151 8.535452 -0.119279 -0.124213 0.128220
|
|
8.535452 2.845151 8.535452 0.119279 0.012893 0.004582
|
|
2.845151 8.535452 8.535452 -0.142629 0.124213 -0.004582
|
|
8.535452 8.535452 8.535452 0.142629 -0.012893 -0.128220
|
|
2.845151 0.000000 0.000000 -0.076793 -0.014803 -0.006356
|
|
8.535452 0.000000 0.000000 0.076793 0.147605 -0.104963
|
|
2.845151 5.690301 0.000000 -0.005123 0.014803 0.104963
|
|
8.535452 5.690301 0.000000 0.005123 -0.147605 0.006356
|
|
2.845151 0.000000 5.690301 0.005123 -0.147605 0.006356
|
|
8.535452 0.000000 5.690301 -0.005123 0.014803 0.104963
|
|
2.845151 5.690301 5.690301 0.076793 0.147605 -0.104963
|
|
8.535452 5.690301 5.690301 -0.076793 -0.014803 -0.006356
|
|
0.000000 2.845151 0.000000 -0.019385 -0.080433 -0.142525
|
|
5.690301 2.845151 0.000000 0.019385 -0.008763 0.119384
|
|
0.000000 8.535452 0.000000 0.143023 0.080433 -0.119384
|
|
5.690301 8.535452 0.000000 -0.143023 0.008763 0.142525
|
|
0.000000 2.845151 5.690301 -0.143023 0.008763 0.142525
|
|
5.690301 2.845151 5.690301 0.143023 0.080433 -0.119384
|
|
0.000000 8.535452 5.690301 0.019385 -0.008763 0.119384
|
|
5.690301 8.535452 5.690301 -0.019385 -0.080433 -0.142525
|
|
0.000000 0.000000 2.845151 0.117857 -0.023245 -0.085556
|
|
5.690301 0.000000 2.845151 -0.117857 0.000105 -0.003640
|
|
0.000000 5.690301 2.845151 -0.019249 0.023245 0.003640
|
|
5.690301 5.690301 2.845151 0.019249 -0.000105 0.085556
|
|
0.000000 0.000000 8.535452 0.019249 -0.000105 0.085556
|
|
5.690301 0.000000 8.535452 -0.019249 0.023245 0.003640
|
|
0.000000 5.690301 8.535452 -0.117857 0.000105 -0.003640
|
|
5.690301 5.690301 8.535452 0.117857 -0.023245 -0.085556
|
|
|
|
89 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.042443 -0.006883 -0.042556
|
|
5.690301 0.000000 0.000000 -0.042443 0.003717 0.011176
|
|
0.000000 5.690301 0.000000 0.015790 0.006883 -0.011176
|
|
5.690301 5.690301 0.000000 -0.015790 -0.003717 0.042556
|
|
0.000000 0.000000 5.690301 -0.015790 -0.003717 0.042556
|
|
5.690301 0.000000 5.690301 0.015790 0.006883 -0.011176
|
|
0.000000 5.690301 5.690301 -0.042443 0.003717 0.011176
|
|
5.690301 5.690301 5.690301 0.042443 -0.006883 -0.042556
|
|
0.000000 2.845151 2.845151 0.009362 0.020842 0.095001
|
|
5.690301 2.845151 2.845151 -0.009362 0.010537 -0.091835
|
|
0.000000 8.535452 2.845151 -0.002284 -0.020842 0.091835
|
|
5.690301 8.535452 2.845151 0.002284 -0.010537 -0.095001
|
|
0.000000 2.845151 8.535452 0.002284 -0.010537 -0.095001
|
|
5.690301 2.845151 8.535452 -0.002284 -0.020842 0.091835
|
|
0.000000 8.535452 8.535452 -0.009362 0.010537 -0.091835
|
|
5.690301 8.535452 8.535452 0.009362 0.020842 0.095001
|
|
2.845151 0.000000 2.845151 0.032018 0.046140 0.022143
|
|
8.535452 0.000000 2.845151 -0.032018 0.034494 0.080377
|
|
2.845151 5.690301 2.845151 0.021713 -0.046140 -0.080377
|
|
8.535452 5.690301 2.845151 -0.021713 -0.034494 -0.022143
|
|
2.845151 0.000000 8.535452 -0.021713 -0.034494 -0.022143
|
|
8.535452 0.000000 8.535452 0.021713 -0.046140 -0.080377
|
|
2.845151 5.690301 8.535452 -0.032018 0.034494 0.080377
|
|
8.535452 5.690301 8.535452 0.032018 0.046140 0.022143
|
|
2.845151 2.845151 0.000000 0.098718 0.037934 0.043856
|
|
8.535452 2.845151 0.000000 -0.098718 0.064587 0.036778
|
|
2.845151 8.535452 0.000000 0.088118 -0.037934 -0.036778
|
|
8.535452 8.535452 0.000000 -0.088118 -0.064587 -0.043856
|
|
2.845151 2.845151 5.690301 -0.088118 -0.064587 -0.043856
|
|
8.535452 2.845151 5.690301 0.088118 -0.037934 -0.036778
|
|
2.845151 8.535452 5.690301 -0.098718 0.064587 0.036778
|
|
8.535452 8.535452 5.690301 0.098718 0.037934 0.043856
|
|
2.845151 2.845151 2.845151 0.057047 0.004191 -0.048832
|
|
8.535452 2.845151 2.845151 -0.057047 0.051461 0.054447
|
|
2.845151 8.535452 2.845151 0.038247 -0.004191 -0.054447
|
|
8.535452 8.535452 2.845151 -0.038247 -0.051461 0.048832
|
|
2.845151 2.845151 8.535452 -0.038247 -0.051461 0.048832
|
|
8.535452 2.845151 8.535452 0.038247 -0.004191 -0.054447
|
|
2.845151 8.535452 8.535452 -0.057047 0.051461 0.054447
|
|
8.535452 8.535452 8.535452 0.057047 0.004191 -0.048832
|
|
2.845151 0.000000 0.000000 0.174818 0.007520 -0.021550
|
|
8.535452 0.000000 0.000000 -0.174818 -0.013135 -0.034103
|
|
2.845151 5.690301 0.000000 0.156542 -0.007520 0.034103
|
|
8.535452 5.690301 0.000000 -0.156542 0.013135 0.021550
|
|
2.845151 0.000000 5.690301 -0.156542 0.013135 0.021550
|
|
8.535452 0.000000 5.690301 0.156542 -0.007520 0.034103
|
|
2.845151 5.690301 5.690301 -0.174818 -0.013135 -0.034103
|
|
8.535452 5.690301 5.690301 0.174818 0.007520 -0.021550
|
|
0.000000 2.845151 0.000000 0.061967 0.100049 0.023856
|
|
5.690301 2.845151 0.000000 -0.061967 0.081774 0.119151
|
|
0.000000 8.535452 0.000000 0.041312 -0.100049 -0.119151
|
|
5.690301 8.535452 0.000000 -0.041312 -0.081774 -0.023856
|
|
0.000000 2.845151 5.690301 -0.041312 -0.081774 -0.023856
|
|
5.690301 2.845151 5.690301 0.041312 -0.100049 -0.119151
|
|
0.000000 8.535452 5.690301 -0.061967 0.081774 0.119151
|
|
5.690301 8.535452 5.690301 0.061967 0.100049 0.023856
|
|
0.000000 0.000000 2.845151 0.029911 0.062104 0.256591
|
|
5.690301 0.000000 2.845151 -0.029911 0.080903 -0.074768
|
|
0.000000 5.690301 2.845151 -0.017359 -0.062104 0.074768
|
|
5.690301 5.690301 2.845151 0.017359 -0.080903 -0.256591
|
|
0.000000 0.000000 8.535452 0.017359 -0.080903 -0.256591
|
|
5.690301 0.000000 8.535452 -0.017359 -0.062104 0.074768
|
|
0.000000 5.690301 8.535452 -0.029911 0.080903 -0.074768
|
|
5.690301 5.690301 8.535452 0.029911 0.062104 0.256591
|
|
|
|
90 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.024636 -0.061939 -0.094305
|
|
5.690301 0.000000 0.000000 -0.024636 -0.073465 -0.030714
|
|
0.000000 5.690301 0.000000 -0.005380 0.061939 0.030714
|
|
5.690301 5.690301 0.000000 0.005380 0.073465 0.094305
|
|
0.000000 0.000000 5.690301 0.005380 0.073465 0.094305
|
|
5.690301 0.000000 5.690301 -0.005380 0.061939 0.030714
|
|
0.000000 5.690301 5.690301 -0.024636 -0.073465 -0.030714
|
|
5.690301 5.690301 5.690301 0.024636 -0.061939 -0.094305
|
|
0.000000 2.845151 2.845151 0.005566 0.089175 0.050044
|
|
5.690301 2.845151 2.845151 -0.005566 0.035844 0.085361
|
|
0.000000 8.535452 2.845151 -0.083303 -0.089175 -0.085361
|
|
5.690301 8.535452 2.845151 0.083303 -0.035844 -0.050044
|
|
0.000000 2.845151 8.535452 0.083303 -0.035844 -0.050044
|
|
5.690301 2.845151 8.535452 -0.083303 -0.089175 -0.085361
|
|
0.000000 8.535452 8.535452 -0.005566 0.035844 0.085361
|
|
5.690301 8.535452 8.535452 0.005566 0.089175 0.050044
|
|
2.845151 0.000000 2.845151 0.058460 0.052172 -0.035240
|
|
8.535452 0.000000 2.845151 -0.058460 -0.036697 -0.015984
|
|
2.845151 5.690301 2.845151 0.005130 -0.052172 0.015984
|
|
8.535452 5.690301 2.845151 -0.005130 0.036697 0.035240
|
|
2.845151 0.000000 8.535452 -0.005130 0.036697 0.035240
|
|
8.535452 0.000000 8.535452 0.005130 -0.052172 0.015984
|
|
2.845151 5.690301 8.535452 -0.058460 -0.036697 -0.015984
|
|
8.535452 5.690301 8.535452 0.058460 0.052172 -0.035240
|
|
2.845151 2.845151 0.000000 -0.023421 -0.040620 -0.031131
|
|
8.535452 2.845151 0.000000 0.023421 -0.010604 0.046606
|
|
2.845151 8.535452 0.000000 -0.011895 0.040620 -0.046606
|
|
8.535452 8.535452 0.000000 0.011895 0.010604 0.031131
|
|
2.845151 2.845151 5.690301 0.011895 0.010604 0.031131
|
|
8.535452 2.845151 5.690301 -0.011895 0.040620 -0.046606
|
|
2.845151 8.535452 5.690301 0.023421 -0.010604 0.046606
|
|
8.535452 8.535452 5.690301 -0.023421 -0.040620 -0.031131
|
|
2.845151 2.845151 2.845151 0.046169 0.084245 0.102996
|
|
8.535452 2.845151 2.845151 -0.046169 0.137480 0.137147
|
|
2.845151 8.535452 2.845151 0.066611 -0.084245 -0.137147
|
|
8.535452 8.535452 2.845151 -0.066611 -0.137480 -0.102996
|
|
2.845151 2.845151 8.535452 -0.066611 -0.137480 -0.102996
|
|
8.535452 2.845151 8.535452 0.066611 -0.084245 -0.137147
|
|
2.845151 8.535452 8.535452 -0.046169 0.137480 0.137147
|
|
8.535452 8.535452 8.535452 0.046169 0.084245 0.102996
|
|
2.845151 0.000000 0.000000 0.015974 -0.041266 -0.179796
|
|
8.535452 0.000000 0.000000 -0.015974 -0.198878 -0.041928
|
|
2.845151 5.690301 0.000000 -0.078608 0.041266 0.041928
|
|
8.535452 5.690301 0.000000 0.078608 0.198878 0.179796
|
|
2.845151 0.000000 5.690301 0.078608 0.198878 0.179796
|
|
8.535452 0.000000 5.690301 -0.078608 0.041266 0.041928
|
|
2.845151 5.690301 5.690301 -0.015974 -0.198878 -0.041928
|
|
8.535452 5.690301 5.690301 0.015974 -0.041266 -0.179796
|
|
0.000000 2.845151 0.000000 0.095881 0.001868 -0.042667
|
|
5.690301 2.845151 0.000000 -0.095881 -0.092714 0.070112
|
|
0.000000 8.535452 0.000000 -0.061731 -0.001868 -0.070112
|
|
5.690301 8.535452 0.000000 0.061731 0.092714 0.042667
|
|
0.000000 2.845151 5.690301 0.061731 0.092714 0.042667
|
|
5.690301 2.845151 5.690301 -0.061731 -0.001868 -0.070112
|
|
0.000000 8.535452 5.690301 -0.095881 -0.092714 0.070112
|
|
5.690301 8.535452 5.690301 0.095881 0.001868 -0.042667
|
|
0.000000 0.000000 2.845151 -0.042316 0.023944 -0.076740
|
|
5.690301 0.000000 2.845151 0.042316 0.003501 -0.014106
|
|
0.000000 5.690301 2.845151 -0.095551 -0.023944 0.014106
|
|
5.690301 5.690301 2.845151 0.095551 -0.003501 0.076740
|
|
0.000000 0.000000 8.535452 0.095551 -0.003501 0.076740
|
|
5.690301 0.000000 8.535452 -0.095551 -0.023944 0.014106
|
|
0.000000 5.690301 8.535452 0.042316 0.003501 -0.014106
|
|
5.690301 5.690301 8.535452 -0.042316 0.023944 -0.076740
|
|
|
|
91 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.000946 0.017591 0.005960
|
|
5.690301 0.000000 0.000000 0.000946 -0.002579 0.001879
|
|
0.000000 5.690301 0.000000 -0.027585 -0.017591 -0.001879
|
|
5.690301 5.690301 0.000000 0.027585 0.002579 -0.005960
|
|
0.000000 0.000000 5.690301 0.027585 0.002579 -0.005960
|
|
5.690301 0.000000 5.690301 -0.027585 -0.017591 -0.001879
|
|
0.000000 5.690301 5.690301 0.000946 -0.002579 0.001879
|
|
5.690301 5.690301 5.690301 -0.000946 0.017591 0.005960
|
|
0.000000 2.845151 2.845151 -0.010453 0.004871 -0.065023
|
|
5.690301 2.845151 2.845151 0.010453 -0.012710 0.050012
|
|
0.000000 8.535452 2.845151 0.009100 -0.004871 -0.050012
|
|
5.690301 8.535452 2.845151 -0.009100 0.012710 0.065023
|
|
0.000000 2.845151 8.535452 -0.009100 0.012710 0.065023
|
|
5.690301 2.845151 8.535452 0.009100 -0.004871 -0.050012
|
|
0.000000 8.535452 8.535452 0.010453 -0.012710 0.050012
|
|
5.690301 8.535452 8.535452 -0.010453 0.004871 -0.065023
|
|
2.845151 0.000000 2.845151 0.006750 0.089096 0.049780
|
|
8.535452 0.000000 2.845151 -0.006750 0.108648 0.021249
|
|
2.845151 5.690301 2.845151 -0.010831 -0.089096 -0.021249
|
|
8.535452 5.690301 2.845151 0.010831 -0.108648 -0.049780
|
|
2.845151 0.000000 8.535452 0.010831 -0.108648 -0.049780
|
|
8.535452 0.000000 8.535452 -0.010831 -0.089096 -0.021249
|
|
2.845151 5.690301 8.535452 -0.006750 0.108648 0.021249
|
|
8.535452 5.690301 8.535452 0.006750 0.089096 0.049780
|
|
2.845151 2.845151 0.000000 -0.067602 0.022194 0.098195
|
|
8.535452 2.845151 0.000000 0.067602 0.048834 0.099549
|
|
2.845151 8.535452 0.000000 -0.047433 -0.022194 -0.099549
|
|
8.535452 8.535452 0.000000 0.047433 -0.048834 -0.098195
|
|
2.845151 2.845151 5.690301 0.047433 -0.048834 -0.098195
|
|
8.535452 2.845151 5.690301 -0.047433 -0.022194 -0.099549
|
|
2.845151 8.535452 5.690301 0.067602 0.048834 0.099549
|
|
8.535452 8.535452 5.690301 -0.067602 0.022194 0.098195
|
|
2.845151 2.845151 2.845151 -0.021504 -0.030575 0.011988
|
|
8.535452 2.845151 2.845151 0.021504 0.016672 -0.038612
|
|
2.845151 8.535452 2.845151 0.014267 0.030575 0.038612
|
|
8.535452 8.535452 2.845151 -0.014267 -0.016672 -0.011988
|
|
2.845151 2.845151 8.535452 -0.014267 -0.016672 -0.011988
|
|
8.535452 2.845151 8.535452 0.014267 0.030575 0.038612
|
|
2.845151 8.535452 8.535452 0.021504 0.016672 -0.038612
|
|
8.535452 8.535452 8.535452 -0.021504 -0.030575 0.011988
|
|
2.845151 0.000000 0.000000 -0.086419 -0.004027 0.005751
|
|
8.535452 0.000000 0.000000 0.086419 0.030650 0.008152
|
|
2.845151 5.690301 0.000000 -0.117598 0.004027 -0.008152
|
|
8.535452 5.690301 0.000000 0.117598 -0.030650 -0.005751
|
|
2.845151 0.000000 5.690301 0.117598 -0.030650 -0.005751
|
|
8.535452 0.000000 5.690301 -0.117598 0.004027 -0.008152
|
|
2.845151 5.690301 5.690301 0.086419 0.030650 0.008152
|
|
8.535452 5.690301 5.690301 -0.086419 -0.004027 0.005751
|
|
0.000000 2.845151 0.000000 -0.042639 0.078575 0.178970
|
|
5.690301 2.845151 0.000000 0.042639 0.047396 0.171733
|
|
0.000000 8.535452 0.000000 -0.007962 -0.078575 -0.171733
|
|
5.690301 8.535452 0.000000 0.007962 -0.047396 -0.178970
|
|
0.000000 2.845151 5.690301 0.007962 -0.047396 -0.178970
|
|
5.690301 2.845151 5.690301 -0.007962 -0.078575 -0.171733
|
|
0.000000 8.535452 5.690301 0.042639 0.047396 0.171733
|
|
5.690301 8.535452 5.690301 -0.042639 0.078575 0.178970
|
|
0.000000 0.000000 2.845151 0.022423 0.193237 -0.039023
|
|
5.690301 0.000000 2.845151 -0.022423 0.157466 0.164994
|
|
0.000000 5.690301 2.845151 -0.024823 -0.193237 -0.164994
|
|
5.690301 5.690301 2.845151 0.024823 -0.157466 0.039023
|
|
0.000000 0.000000 8.535452 0.024823 -0.157466 0.039023
|
|
5.690301 0.000000 8.535452 -0.024823 -0.193237 -0.164994
|
|
0.000000 5.690301 8.535452 -0.022423 0.157466 0.164994
|
|
5.690301 5.690301 8.535452 0.022423 0.193237 -0.039023
|
|
|
|
92 f = 4.298678 THz 27.009391 2PiTHz 143.388461 cm-1 17.777910 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.046318 -0.055609 -0.010865
|
|
5.690301 0.000000 0.000000 0.046318 0.103461 0.055993
|
|
0.000000 5.690301 0.000000 0.050371 0.055609 -0.055993
|
|
5.690301 5.690301 0.000000 -0.050371 -0.103461 0.010865
|
|
0.000000 0.000000 5.690301 -0.050371 -0.103461 0.010865
|
|
5.690301 0.000000 5.690301 0.050371 0.055609 -0.055993
|
|
0.000000 5.690301 5.690301 0.046318 0.103461 0.055993
|
|
5.690301 5.690301 5.690301 -0.046318 -0.055609 -0.010865
|
|
0.000000 2.845151 2.845151 0.039723 0.019228 -0.025221
|
|
5.690301 2.845151 2.845151 -0.039723 -0.064356 -0.022631
|
|
0.000000 8.535452 2.845151 -0.022432 -0.019228 0.022631
|
|
5.690301 8.535452 2.845151 0.022432 0.064356 0.025221
|
|
0.000000 2.845151 8.535452 0.022432 0.064356 0.025221
|
|
5.690301 2.845151 8.535452 -0.022432 -0.019228 0.022631
|
|
0.000000 8.535452 8.535452 -0.039723 -0.064356 -0.022631
|
|
5.690301 8.535452 8.535452 0.039723 0.019228 -0.025221
|
|
2.845151 0.000000 2.845151 0.075221 0.053522 -0.032329
|
|
8.535452 0.000000 2.845151 -0.075221 -0.008633 -0.028276
|
|
2.845151 5.690301 2.845151 -0.008362 -0.053522 0.028276
|
|
8.535452 5.690301 2.845151 0.008362 0.008633 0.032329
|
|
2.845151 0.000000 8.535452 0.008362 0.008633 0.032329
|
|
8.535452 0.000000 8.535452 -0.008362 -0.053522 0.028276
|
|
2.845151 5.690301 8.535452 -0.075221 -0.008633 -0.028276
|
|
8.535452 5.690301 8.535452 0.075221 0.053522 -0.032329
|
|
2.845151 2.845151 0.000000 0.078240 0.018042 0.031090
|
|
8.535452 2.845151 0.000000 -0.078240 -0.078647 0.013799
|
|
2.845151 8.535452 0.000000 -0.080830 -0.018042 -0.013799
|
|
8.535452 8.535452 0.000000 0.080830 0.078647 -0.031090
|
|
2.845151 2.845151 5.690301 0.080830 0.078647 -0.031090
|
|
8.535452 2.845151 5.690301 -0.080830 -0.018042 -0.013799
|
|
2.845151 8.535452 5.690301 -0.078240 -0.078647 0.013799
|
|
8.535452 8.535452 5.690301 0.078240 0.018042 0.031090
|
|
2.845151 2.845151 2.845151 0.200345 0.045722 -0.046027
|
|
8.535452 2.845151 2.845151 -0.200345 -0.125759 -0.038840
|
|
2.845151 8.535452 2.845151 -0.081770 -0.045722 0.038840
|
|
8.535452 8.535452 2.845151 0.081770 0.125759 0.046027
|
|
2.845151 2.845151 8.535452 0.081770 0.125759 0.046027
|
|
8.535452 2.845151 8.535452 -0.081770 -0.045722 0.038840
|
|
2.845151 8.535452 8.535452 -0.200345 -0.125759 -0.038840
|
|
8.535452 8.535452 8.535452 0.200345 0.045722 -0.046027
|
|
2.845151 0.000000 0.000000 0.071822 0.097550 0.055351
|
|
8.535452 0.000000 0.000000 -0.071822 -0.012683 0.024685
|
|
2.845151 5.690301 0.000000 -0.076415 -0.097550 -0.024685
|
|
8.535452 5.690301 0.000000 0.076415 0.012683 -0.055351
|
|
2.845151 0.000000 5.690301 0.076415 0.012683 -0.055351
|
|
8.535452 0.000000 5.690301 -0.076415 -0.097550 -0.024685
|
|
2.845151 5.690301 5.690301 -0.071822 -0.012683 0.024685
|
|
8.535452 5.690301 5.690301 0.071822 0.097550 0.055351
|
|
0.000000 2.845151 0.000000 0.058710 0.020377 -0.019482
|
|
5.690301 2.845151 0.000000 -0.058710 -0.127861 0.099093
|
|
0.000000 8.535452 0.000000 -0.051522 -0.020377 -0.099093
|
|
5.690301 8.535452 0.000000 0.051522 0.127861 0.019482
|
|
0.000000 2.845151 5.690301 0.051522 0.127861 0.019482
|
|
5.690301 2.845151 5.690301 -0.051522 -0.020377 -0.099093
|
|
0.000000 8.535452 5.690301 -0.058710 -0.127861 0.099093
|
|
5.690301 8.535452 5.690301 0.058710 0.020377 -0.019482
|
|
0.000000 0.000000 2.845151 -0.070407 -0.101251 -0.056038
|
|
5.690301 0.000000 2.845151 0.070407 0.180863 -0.051446
|
|
0.000000 5.690301 2.845151 0.101074 0.101251 0.051446
|
|
5.690301 5.690301 2.845151 -0.101074 -0.180863 0.056038
|
|
0.000000 0.000000 8.535452 -0.101074 -0.180863 0.056038
|
|
5.690301 0.000000 8.535452 0.101074 0.101251 0.051446
|
|
0.000000 5.690301 8.535452 0.070407 0.180863 -0.051446
|
|
5.690301 5.690301 8.535452 -0.070407 -0.101251 -0.056038
|
|
|
|
93 f = 4.130264 THz 25.951211 2PiTHz 137.770758 cm-1 17.081403 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.005595 -0.136165 0.002081
|
|
5.690301 0.000000 0.000000 -0.005595 -0.136165 0.002081
|
|
0.000000 5.690301 0.000000 -0.005595 -0.136165 0.002081
|
|
5.690301 5.690301 0.000000 -0.005595 -0.136165 0.002081
|
|
0.000000 0.000000 5.690301 -0.005595 -0.136165 0.002081
|
|
5.690301 0.000000 5.690301 -0.005595 -0.136165 0.002081
|
|
0.000000 5.690301 5.690301 -0.005595 -0.136165 0.002081
|
|
5.690301 5.690301 5.690301 -0.005595 -0.136165 0.002081
|
|
0.000000 2.845151 2.845151 -0.005595 0.136165 -0.002081
|
|
5.690301 2.845151 2.845151 -0.005595 0.136165 -0.002081
|
|
0.000000 8.535452 2.845151 -0.005595 0.136165 -0.002081
|
|
5.690301 8.535452 2.845151 -0.005595 0.136165 -0.002081
|
|
0.000000 2.845151 8.535452 -0.005595 0.136165 -0.002081
|
|
5.690301 2.845151 8.535452 -0.005595 0.136165 -0.002081
|
|
0.000000 8.535452 8.535452 -0.005595 0.136165 -0.002081
|
|
5.690301 8.535452 8.535452 -0.005595 0.136165 -0.002081
|
|
2.845151 0.000000 2.845151 0.005595 -0.136165 -0.002081
|
|
8.535452 0.000000 2.845151 0.005595 -0.136165 -0.002081
|
|
2.845151 5.690301 2.845151 0.005595 -0.136165 -0.002081
|
|
8.535452 5.690301 2.845151 0.005595 -0.136165 -0.002081
|
|
2.845151 0.000000 8.535452 0.005595 -0.136165 -0.002081
|
|
8.535452 0.000000 8.535452 0.005595 -0.136165 -0.002081
|
|
2.845151 5.690301 8.535452 0.005595 -0.136165 -0.002081
|
|
8.535452 5.690301 8.535452 0.005595 -0.136165 -0.002081
|
|
2.845151 2.845151 0.000000 0.005595 0.136165 0.002081
|
|
8.535452 2.845151 0.000000 0.005595 0.136165 0.002081
|
|
2.845151 8.535452 0.000000 0.005595 0.136165 0.002081
|
|
8.535452 8.535452 0.000000 0.005595 0.136165 0.002081
|
|
2.845151 2.845151 5.690301 0.005595 0.136165 0.002081
|
|
8.535452 2.845151 5.690301 0.005595 0.136165 0.002081
|
|
2.845151 8.535452 5.690301 0.005595 0.136165 0.002081
|
|
8.535452 8.535452 5.690301 0.005595 0.136165 0.002081
|
|
2.845151 2.845151 2.845151 -0.004621 -0.112469 0.001719
|
|
8.535452 2.845151 2.845151 -0.004621 -0.112469 0.001719
|
|
2.845151 8.535452 2.845151 -0.004621 -0.112469 0.001719
|
|
8.535452 8.535452 2.845151 -0.004621 -0.112469 0.001719
|
|
2.845151 2.845151 8.535452 -0.004621 -0.112469 0.001719
|
|
8.535452 2.845151 8.535452 -0.004621 -0.112469 0.001719
|
|
2.845151 8.535452 8.535452 -0.004621 -0.112469 0.001719
|
|
8.535452 8.535452 8.535452 -0.004621 -0.112469 0.001719
|
|
2.845151 0.000000 0.000000 -0.004621 0.112469 -0.001719
|
|
8.535452 0.000000 0.000000 -0.004621 0.112469 -0.001719
|
|
2.845151 5.690301 0.000000 -0.004621 0.112469 -0.001719
|
|
8.535452 5.690301 0.000000 -0.004621 0.112469 -0.001719
|
|
2.845151 0.000000 5.690301 -0.004621 0.112469 -0.001719
|
|
8.535452 0.000000 5.690301 -0.004621 0.112469 -0.001719
|
|
2.845151 5.690301 5.690301 -0.004621 0.112469 -0.001719
|
|
8.535452 5.690301 5.690301 -0.004621 0.112469 -0.001719
|
|
0.000000 2.845151 0.000000 0.004621 -0.112469 -0.001719
|
|
5.690301 2.845151 0.000000 0.004621 -0.112469 -0.001719
|
|
0.000000 8.535452 0.000000 0.004621 -0.112469 -0.001719
|
|
5.690301 8.535452 0.000000 0.004621 -0.112469 -0.001719
|
|
0.000000 2.845151 5.690301 0.004621 -0.112469 -0.001719
|
|
5.690301 2.845151 5.690301 0.004621 -0.112469 -0.001719
|
|
0.000000 8.535452 5.690301 0.004621 -0.112469 -0.001719
|
|
5.690301 8.535452 5.690301 0.004621 -0.112469 -0.001719
|
|
0.000000 0.000000 2.845151 0.004621 0.112469 0.001719
|
|
5.690301 0.000000 2.845151 0.004621 0.112469 0.001719
|
|
0.000000 5.690301 2.845151 0.004621 0.112469 0.001719
|
|
5.690301 5.690301 2.845151 0.004621 0.112469 0.001719
|
|
0.000000 0.000000 8.535452 0.004621 0.112469 0.001719
|
|
5.690301 0.000000 8.535452 0.004621 0.112469 0.001719
|
|
0.000000 5.690301 8.535452 0.004621 0.112469 0.001719
|
|
5.690301 5.690301 8.535452 0.004621 0.112469 0.001719
|
|
|
|
94 f = 4.130264 THz 25.951211 2PiTHz 137.770758 cm-1 17.081403 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.136181 0.005592 -0.000201
|
|
5.690301 0.000000 0.000000 -0.136181 0.005592 -0.000201
|
|
0.000000 5.690301 0.000000 -0.136181 0.005592 -0.000201
|
|
5.690301 5.690301 0.000000 -0.136181 0.005592 -0.000201
|
|
0.000000 0.000000 5.690301 -0.136181 0.005592 -0.000201
|
|
5.690301 0.000000 5.690301 -0.136181 0.005592 -0.000201
|
|
0.000000 5.690301 5.690301 -0.136181 0.005592 -0.000201
|
|
5.690301 5.690301 5.690301 -0.136181 0.005592 -0.000201
|
|
0.000000 2.845151 2.845151 -0.136181 -0.005592 0.000201
|
|
5.690301 2.845151 2.845151 -0.136181 -0.005592 0.000201
|
|
0.000000 8.535452 2.845151 -0.136181 -0.005592 0.000201
|
|
5.690301 8.535452 2.845151 -0.136181 -0.005592 0.000201
|
|
0.000000 2.845151 8.535452 -0.136181 -0.005592 0.000201
|
|
5.690301 2.845151 8.535452 -0.136181 -0.005592 0.000201
|
|
0.000000 8.535452 8.535452 -0.136181 -0.005592 0.000201
|
|
5.690301 8.535452 8.535452 -0.136181 -0.005592 0.000201
|
|
2.845151 0.000000 2.845151 0.136181 0.005592 0.000201
|
|
8.535452 0.000000 2.845151 0.136181 0.005592 0.000201
|
|
2.845151 5.690301 2.845151 0.136181 0.005592 0.000201
|
|
8.535452 5.690301 2.845151 0.136181 0.005592 0.000201
|
|
2.845151 0.000000 8.535452 0.136181 0.005592 0.000201
|
|
8.535452 0.000000 8.535452 0.136181 0.005592 0.000201
|
|
2.845151 5.690301 8.535452 0.136181 0.005592 0.000201
|
|
8.535452 5.690301 8.535452 0.136181 0.005592 0.000201
|
|
2.845151 2.845151 0.000000 0.136181 -0.005592 -0.000201
|
|
8.535452 2.845151 0.000000 0.136181 -0.005592 -0.000201
|
|
2.845151 8.535452 0.000000 0.136181 -0.005592 -0.000201
|
|
8.535452 8.535452 0.000000 0.136181 -0.005592 -0.000201
|
|
2.845151 2.845151 5.690301 0.136181 -0.005592 -0.000201
|
|
8.535452 2.845151 5.690301 0.136181 -0.005592 -0.000201
|
|
2.845151 8.535452 5.690301 0.136181 -0.005592 -0.000201
|
|
8.535452 8.535452 5.690301 0.136181 -0.005592 -0.000201
|
|
2.845151 2.845151 2.845151 -0.112482 0.004619 -0.000166
|
|
8.535452 2.845151 2.845151 -0.112482 0.004619 -0.000166
|
|
2.845151 8.535452 2.845151 -0.112482 0.004619 -0.000166
|
|
8.535452 8.535452 2.845151 -0.112482 0.004619 -0.000166
|
|
2.845151 2.845151 8.535452 -0.112482 0.004619 -0.000166
|
|
8.535452 2.845151 8.535452 -0.112482 0.004619 -0.000166
|
|
2.845151 8.535452 8.535452 -0.112482 0.004619 -0.000166
|
|
8.535452 8.535452 8.535452 -0.112482 0.004619 -0.000166
|
|
2.845151 0.000000 0.000000 -0.112482 -0.004619 0.000166
|
|
8.535452 0.000000 0.000000 -0.112482 -0.004619 0.000166
|
|
2.845151 5.690301 0.000000 -0.112482 -0.004619 0.000166
|
|
8.535452 5.690301 0.000000 -0.112482 -0.004619 0.000166
|
|
2.845151 0.000000 5.690301 -0.112482 -0.004619 0.000166
|
|
8.535452 0.000000 5.690301 -0.112482 -0.004619 0.000166
|
|
2.845151 5.690301 5.690301 -0.112482 -0.004619 0.000166
|
|
8.535452 5.690301 5.690301 -0.112482 -0.004619 0.000166
|
|
0.000000 2.845151 0.000000 0.112482 0.004619 0.000166
|
|
5.690301 2.845151 0.000000 0.112482 0.004619 0.000166
|
|
0.000000 8.535452 0.000000 0.112482 0.004619 0.000166
|
|
5.690301 8.535452 0.000000 0.112482 0.004619 0.000166
|
|
0.000000 2.845151 5.690301 0.112482 0.004619 0.000166
|
|
5.690301 2.845151 5.690301 0.112482 0.004619 0.000166
|
|
0.000000 8.535452 5.690301 0.112482 0.004619 0.000166
|
|
5.690301 8.535452 5.690301 0.112482 0.004619 0.000166
|
|
0.000000 0.000000 2.845151 0.112482 -0.004619 -0.000166
|
|
5.690301 0.000000 2.845151 0.112482 -0.004619 -0.000166
|
|
0.000000 5.690301 2.845151 0.112482 -0.004619 -0.000166
|
|
5.690301 5.690301 2.845151 0.112482 -0.004619 -0.000166
|
|
0.000000 0.000000 8.535452 0.112482 -0.004619 -0.000166
|
|
5.690301 0.000000 8.535452 0.112482 -0.004619 -0.000166
|
|
0.000000 5.690301 8.535452 0.112482 -0.004619 -0.000166
|
|
5.690301 5.690301 8.535452 0.112482 -0.004619 -0.000166
|
|
|
|
95 f = 4.130264 THz 25.951211 2PiTHz 137.770758 cm-1 17.081403 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000116 -0.002088 -0.136279
|
|
5.690301 0.000000 0.000000 0.000116 -0.002088 -0.136279
|
|
0.000000 5.690301 0.000000 0.000116 -0.002088 -0.136279
|
|
5.690301 5.690301 0.000000 0.000116 -0.002088 -0.136279
|
|
0.000000 0.000000 5.690301 0.000116 -0.002088 -0.136279
|
|
5.690301 0.000000 5.690301 0.000116 -0.002088 -0.136279
|
|
0.000000 5.690301 5.690301 0.000116 -0.002088 -0.136279
|
|
5.690301 5.690301 5.690301 0.000116 -0.002088 -0.136279
|
|
0.000000 2.845151 2.845151 0.000116 0.002088 0.136279
|
|
5.690301 2.845151 2.845151 0.000116 0.002088 0.136279
|
|
0.000000 8.535452 2.845151 0.000116 0.002088 0.136279
|
|
5.690301 8.535452 2.845151 0.000116 0.002088 0.136279
|
|
0.000000 2.845151 8.535452 0.000116 0.002088 0.136279
|
|
5.690301 2.845151 8.535452 0.000116 0.002088 0.136279
|
|
0.000000 8.535452 8.535452 0.000116 0.002088 0.136279
|
|
5.690301 8.535452 8.535452 0.000116 0.002088 0.136279
|
|
2.845151 0.000000 2.845151 -0.000116 -0.002088 0.136279
|
|
8.535452 0.000000 2.845151 -0.000116 -0.002088 0.136279
|
|
2.845151 5.690301 2.845151 -0.000116 -0.002088 0.136279
|
|
8.535452 5.690301 2.845151 -0.000116 -0.002088 0.136279
|
|
2.845151 0.000000 8.535452 -0.000116 -0.002088 0.136279
|
|
8.535452 0.000000 8.535452 -0.000116 -0.002088 0.136279
|
|
2.845151 5.690301 8.535452 -0.000116 -0.002088 0.136279
|
|
8.535452 5.690301 8.535452 -0.000116 -0.002088 0.136279
|
|
2.845151 2.845151 0.000000 -0.000116 0.002088 -0.136279
|
|
8.535452 2.845151 0.000000 -0.000116 0.002088 -0.136279
|
|
2.845151 8.535452 0.000000 -0.000116 0.002088 -0.136279
|
|
8.535452 8.535452 0.000000 -0.000116 0.002088 -0.136279
|
|
2.845151 2.845151 5.690301 -0.000116 0.002088 -0.136279
|
|
8.535452 2.845151 5.690301 -0.000116 0.002088 -0.136279
|
|
2.845151 8.535452 5.690301 -0.000116 0.002088 -0.136279
|
|
8.535452 8.535452 5.690301 -0.000116 0.002088 -0.136279
|
|
2.845151 2.845151 2.845151 0.000095 -0.001724 -0.112564
|
|
8.535452 2.845151 2.845151 0.000095 -0.001724 -0.112564
|
|
2.845151 8.535452 2.845151 0.000095 -0.001724 -0.112564
|
|
8.535452 8.535452 2.845151 0.000095 -0.001724 -0.112564
|
|
2.845151 2.845151 8.535452 0.000095 -0.001724 -0.112564
|
|
8.535452 2.845151 8.535452 0.000095 -0.001724 -0.112564
|
|
2.845151 8.535452 8.535452 0.000095 -0.001724 -0.112564
|
|
8.535452 8.535452 8.535452 0.000095 -0.001724 -0.112564
|
|
2.845151 0.000000 0.000000 0.000095 0.001724 0.112564
|
|
8.535452 0.000000 0.000000 0.000095 0.001724 0.112564
|
|
2.845151 5.690301 0.000000 0.000095 0.001724 0.112564
|
|
8.535452 5.690301 0.000000 0.000095 0.001724 0.112564
|
|
2.845151 0.000000 5.690301 0.000095 0.001724 0.112564
|
|
8.535452 0.000000 5.690301 0.000095 0.001724 0.112564
|
|
2.845151 5.690301 5.690301 0.000095 0.001724 0.112564
|
|
8.535452 5.690301 5.690301 0.000095 0.001724 0.112564
|
|
0.000000 2.845151 0.000000 -0.000095 -0.001724 0.112564
|
|
5.690301 2.845151 0.000000 -0.000095 -0.001724 0.112564
|
|
0.000000 8.535452 0.000000 -0.000095 -0.001724 0.112564
|
|
5.690301 8.535452 0.000000 -0.000095 -0.001724 0.112564
|
|
0.000000 2.845151 5.690301 -0.000095 -0.001724 0.112564
|
|
5.690301 2.845151 5.690301 -0.000095 -0.001724 0.112564
|
|
0.000000 8.535452 5.690301 -0.000095 -0.001724 0.112564
|
|
5.690301 8.535452 5.690301 -0.000095 -0.001724 0.112564
|
|
0.000000 0.000000 2.845151 -0.000095 0.001724 -0.112564
|
|
5.690301 0.000000 2.845151 -0.000095 0.001724 -0.112564
|
|
0.000000 5.690301 2.845151 -0.000095 0.001724 -0.112564
|
|
5.690301 5.690301 2.845151 -0.000095 0.001724 -0.112564
|
|
0.000000 0.000000 8.535452 -0.000095 0.001724 -0.112564
|
|
5.690301 0.000000 8.535452 -0.000095 0.001724 -0.112564
|
|
0.000000 5.690301 8.535452 -0.000095 0.001724 -0.112564
|
|
5.690301 5.690301 8.535452 -0.000095 0.001724 -0.112564
|
|
|
|
96 f = 3.887126 THz 24.423535 2PiTHz 129.660571 cm-1 16.075868 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.002057 0.100345 0.000105
|
|
8.535452 2.845151 2.845151 0.002057 0.100345 0.000105
|
|
2.845151 8.535452 2.845151 -0.002057 -0.100345 0.000105
|
|
8.535452 8.535452 2.845151 0.002057 -0.100345 0.000105
|
|
2.845151 2.845151 8.535452 -0.002057 0.100345 -0.000105
|
|
8.535452 2.845151 8.535452 0.002057 0.100345 -0.000105
|
|
2.845151 8.535452 8.535452 -0.002057 -0.100345 -0.000105
|
|
8.535452 8.535452 8.535452 0.002057 -0.100345 -0.000105
|
|
2.845151 0.000000 0.000000 0.002057 -0.224603 -0.002596
|
|
8.535452 0.000000 0.000000 -0.002057 -0.224603 -0.002596
|
|
2.845151 5.690301 0.000000 0.002057 0.224603 -0.002596
|
|
8.535452 5.690301 0.000000 -0.002057 0.224603 -0.002596
|
|
2.845151 0.000000 5.690301 0.002057 -0.224603 0.002596
|
|
8.535452 0.000000 5.690301 -0.002057 -0.224603 0.002596
|
|
2.845151 5.690301 5.690301 0.002057 0.224603 0.002596
|
|
8.535452 5.690301 5.690301 -0.002057 0.224603 0.002596
|
|
0.000000 2.845151 0.000000 0.044424 -0.100345 0.002596
|
|
5.690301 2.845151 0.000000 -0.044424 -0.100345 0.002596
|
|
0.000000 8.535452 0.000000 0.044424 0.100345 0.002596
|
|
5.690301 8.535452 0.000000 -0.044424 0.100345 0.002596
|
|
0.000000 2.845151 5.690301 0.044424 -0.100345 -0.002596
|
|
5.690301 2.845151 5.690301 -0.044424 -0.100345 -0.002596
|
|
0.000000 8.535452 5.690301 0.044424 0.100345 -0.002596
|
|
5.690301 8.535452 5.690301 -0.044424 0.100345 -0.002596
|
|
0.000000 0.000000 2.845151 -0.044424 0.224603 -0.000105
|
|
5.690301 0.000000 2.845151 0.044424 0.224603 -0.000105
|
|
0.000000 5.690301 2.845151 -0.044424 -0.224603 -0.000105
|
|
5.690301 5.690301 2.845151 0.044424 -0.224603 -0.000105
|
|
0.000000 0.000000 8.535452 -0.044424 0.224603 0.000105
|
|
5.690301 0.000000 8.535452 0.044424 0.224603 0.000105
|
|
0.000000 5.690301 8.535452 -0.044424 -0.224603 0.000105
|
|
5.690301 5.690301 8.535452 0.044424 -0.224603 0.000105
|
|
|
|
97 f = 3.887126 THz 24.423535 2PiTHz 129.660571 cm-1 16.075868 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.075618 -0.009279 -0.001723
|
|
8.535452 2.845151 2.845151 0.075618 -0.009279 -0.001723
|
|
2.845151 8.535452 2.845151 -0.075618 0.009279 -0.001723
|
|
8.535452 8.535452 2.845151 0.075618 0.009279 -0.001723
|
|
2.845151 2.845151 8.535452 -0.075618 -0.009279 0.001723
|
|
8.535452 2.845151 8.535452 0.075618 -0.009279 0.001723
|
|
2.845151 8.535452 8.535452 -0.075618 0.009279 0.001723
|
|
8.535452 8.535452 8.535452 0.075618 0.009279 0.001723
|
|
2.845151 0.000000 0.000000 0.075618 0.036929 -0.129095
|
|
8.535452 0.000000 0.000000 -0.075618 0.036929 -0.129095
|
|
2.845151 5.690301 0.000000 0.075618 -0.036929 -0.129095
|
|
8.535452 5.690301 0.000000 -0.075618 -0.036929 -0.129095
|
|
2.845151 0.000000 5.690301 0.075618 0.036929 0.129095
|
|
8.535452 0.000000 5.690301 -0.075618 0.036929 0.129095
|
|
2.845151 5.690301 5.690301 0.075618 -0.036929 0.129095
|
|
8.535452 5.690301 5.690301 -0.075618 -0.036929 0.129095
|
|
0.000000 2.845151 0.000000 0.196630 0.009279 0.129095
|
|
5.690301 2.845151 0.000000 -0.196630 0.009279 0.129095
|
|
0.000000 8.535452 0.000000 0.196630 -0.009279 0.129095
|
|
5.690301 8.535452 0.000000 -0.196630 -0.009279 0.129095
|
|
0.000000 2.845151 5.690301 0.196630 0.009279 -0.129095
|
|
5.690301 2.845151 5.690301 -0.196630 0.009279 -0.129095
|
|
0.000000 8.535452 5.690301 0.196630 -0.009279 -0.129095
|
|
5.690301 8.535452 5.690301 -0.196630 -0.009279 -0.129095
|
|
0.000000 0.000000 2.845151 -0.196630 -0.036929 0.001723
|
|
5.690301 0.000000 2.845151 0.196630 -0.036929 0.001723
|
|
0.000000 5.690301 2.845151 -0.196630 0.036929 0.001723
|
|
5.690301 5.690301 2.845151 0.196630 0.036929 0.001723
|
|
0.000000 0.000000 8.535452 -0.196630 -0.036929 -0.001723
|
|
5.690301 0.000000 8.535452 0.196630 -0.036929 -0.001723
|
|
0.000000 5.690301 8.535452 -0.196630 0.036929 -0.001723
|
|
5.690301 5.690301 8.535452 0.196630 0.036929 -0.001723
|
|
|
|
98 f = 3.887126 THz 24.423535 2PiTHz 129.660571 cm-1 16.075868 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.064114 0.219049 0.000654
|
|
8.535452 2.845151 2.845151 0.064114 0.219049 0.000654
|
|
2.845151 8.535452 2.845151 -0.064114 -0.219049 0.000654
|
|
8.535452 8.535452 2.845151 0.064114 -0.219049 0.000654
|
|
2.845151 2.845151 8.535452 -0.064114 0.219049 -0.000654
|
|
8.535452 2.845151 8.535452 0.064114 0.219049 -0.000654
|
|
2.845151 8.535452 8.535452 -0.064114 -0.219049 -0.000654
|
|
8.535452 8.535452 8.535452 0.064114 -0.219049 -0.000654
|
|
2.845151 0.000000 0.000000 0.064114 0.089980 -0.019421
|
|
8.535452 0.000000 0.000000 -0.064114 0.089980 -0.019421
|
|
2.845151 5.690301 0.000000 0.064114 -0.089980 -0.019421
|
|
8.535452 5.690301 0.000000 -0.064114 -0.089980 -0.019421
|
|
2.845151 0.000000 5.690301 0.064114 0.089980 0.019421
|
|
8.535452 0.000000 5.690301 -0.064114 0.089980 0.019421
|
|
2.845151 5.690301 5.690301 0.064114 -0.089980 0.019421
|
|
8.535452 5.690301 5.690301 -0.064114 -0.089980 0.019421
|
|
0.000000 2.845151 0.000000 -0.043963 -0.219049 0.019421
|
|
5.690301 2.845151 0.000000 0.043963 -0.219049 0.019421
|
|
0.000000 8.535452 0.000000 -0.043963 0.219049 0.019421
|
|
5.690301 8.535452 0.000000 0.043963 0.219049 0.019421
|
|
0.000000 2.845151 5.690301 -0.043963 -0.219049 -0.019421
|
|
5.690301 2.845151 5.690301 0.043963 -0.219049 -0.019421
|
|
0.000000 8.535452 5.690301 -0.043963 0.219049 -0.019421
|
|
5.690301 8.535452 5.690301 0.043963 0.219049 -0.019421
|
|
0.000000 0.000000 2.845151 0.043963 -0.089980 -0.000654
|
|
5.690301 0.000000 2.845151 -0.043963 -0.089980 -0.000654
|
|
0.000000 5.690301 2.845151 0.043963 0.089980 -0.000654
|
|
5.690301 5.690301 2.845151 -0.043963 0.089980 -0.000654
|
|
0.000000 0.000000 8.535452 0.043963 -0.089980 0.000654
|
|
5.690301 0.000000 8.535452 -0.043963 -0.089980 0.000654
|
|
0.000000 5.690301 8.535452 0.043963 0.089980 0.000654
|
|
5.690301 5.690301 8.535452 -0.043963 0.089980 0.000654
|
|
|
|
99 f = 3.887126 THz 24.423535 2PiTHz 129.660571 cm-1 16.075868 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.151571 -0.061218 0.008753
|
|
8.535452 2.845151 2.845151 0.151571 -0.061218 0.008753
|
|
2.845151 8.535452 2.845151 -0.151571 0.061218 0.008753
|
|
8.535452 8.535452 2.845151 0.151571 0.061218 0.008753
|
|
2.845151 2.845151 8.535452 -0.151571 -0.061218 -0.008753
|
|
8.535452 2.845151 8.535452 0.151571 -0.061218 -0.008753
|
|
2.845151 8.535452 8.535452 -0.151571 0.061218 -0.008753
|
|
8.535452 8.535452 8.535452 0.151571 0.061218 -0.008753
|
|
2.845151 0.000000 0.000000 0.151571 -0.050840 -0.124147
|
|
8.535452 0.000000 0.000000 -0.151571 -0.050840 -0.124147
|
|
2.845151 5.690301 0.000000 0.151571 0.050840 -0.124147
|
|
8.535452 5.690301 0.000000 -0.151571 0.050840 -0.124147
|
|
2.845151 0.000000 5.690301 0.151571 -0.050840 0.124147
|
|
8.535452 0.000000 5.690301 -0.151571 -0.050840 0.124147
|
|
2.845151 5.690301 5.690301 0.151571 0.050840 0.124147
|
|
8.535452 5.690301 5.690301 -0.151571 0.050840 0.124147
|
|
0.000000 2.845151 0.000000 -0.133060 0.061218 0.124147
|
|
5.690301 2.845151 0.000000 0.133060 0.061218 0.124147
|
|
0.000000 8.535452 0.000000 -0.133060 -0.061218 0.124147
|
|
5.690301 8.535452 0.000000 0.133060 -0.061218 0.124147
|
|
0.000000 2.845151 5.690301 -0.133060 0.061218 -0.124147
|
|
5.690301 2.845151 5.690301 0.133060 0.061218 -0.124147
|
|
0.000000 8.535452 5.690301 -0.133060 -0.061218 -0.124147
|
|
5.690301 8.535452 5.690301 0.133060 -0.061218 -0.124147
|
|
0.000000 0.000000 2.845151 0.133060 0.050840 -0.008753
|
|
5.690301 0.000000 2.845151 -0.133060 0.050840 -0.008753
|
|
0.000000 5.690301 2.845151 0.133060 -0.050840 -0.008753
|
|
5.690301 5.690301 2.845151 -0.133060 -0.050840 -0.008753
|
|
0.000000 0.000000 8.535452 0.133060 0.050840 0.008753
|
|
5.690301 0.000000 8.535452 -0.133060 0.050840 0.008753
|
|
0.000000 5.690301 8.535452 0.133060 -0.050840 0.008753
|
|
5.690301 5.690301 8.535452 -0.133060 -0.050840 0.008753
|
|
|
|
100 f = 3.887126 THz 24.423535 2PiTHz 129.660571 cm-1 16.075868 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.172284 -0.024761 -0.002244
|
|
8.535452 2.845151 2.845151 0.172284 -0.024761 -0.002244
|
|
2.845151 8.535452 2.845151 -0.172284 0.024761 -0.002244
|
|
8.535452 8.535452 2.845151 0.172284 0.024761 -0.002244
|
|
2.845151 2.845151 8.535452 -0.172284 -0.024761 0.002244
|
|
8.535452 2.845151 8.535452 0.172284 -0.024761 0.002244
|
|
2.845151 8.535452 8.535452 -0.172284 0.024761 0.002244
|
|
8.535452 8.535452 8.535452 0.172284 0.024761 0.002244
|
|
2.845151 0.000000 0.000000 0.172284 -0.002248 0.173241
|
|
8.535452 0.000000 0.000000 -0.172284 -0.002248 0.173241
|
|
2.845151 5.690301 0.000000 0.172284 0.002248 0.173241
|
|
8.535452 5.690301 0.000000 -0.172284 0.002248 0.173241
|
|
2.845151 0.000000 5.690301 0.172284 -0.002248 -0.173241
|
|
8.535452 0.000000 5.690301 -0.172284 -0.002248 -0.173241
|
|
2.845151 5.690301 5.690301 0.172284 0.002248 -0.173241
|
|
8.535452 5.690301 5.690301 -0.172284 0.002248 -0.173241
|
|
0.000000 2.845151 0.000000 0.046718 0.024761 -0.173241
|
|
5.690301 2.845151 0.000000 -0.046718 0.024761 -0.173241
|
|
0.000000 8.535452 0.000000 0.046718 -0.024761 -0.173241
|
|
5.690301 8.535452 0.000000 -0.046718 -0.024761 -0.173241
|
|
0.000000 2.845151 5.690301 0.046718 0.024761 0.173241
|
|
5.690301 2.845151 5.690301 -0.046718 0.024761 0.173241
|
|
0.000000 8.535452 5.690301 0.046718 -0.024761 0.173241
|
|
5.690301 8.535452 5.690301 -0.046718 -0.024761 0.173241
|
|
0.000000 0.000000 2.845151 -0.046718 0.002248 0.002244
|
|
5.690301 0.000000 2.845151 0.046718 0.002248 0.002244
|
|
0.000000 5.690301 2.845151 -0.046718 -0.002248 0.002244
|
|
5.690301 5.690301 2.845151 0.046718 -0.002248 0.002244
|
|
0.000000 0.000000 8.535452 -0.046718 0.002248 -0.002244
|
|
5.690301 0.000000 8.535452 0.046718 0.002248 -0.002244
|
|
0.000000 5.690301 8.535452 -0.046718 -0.002248 -0.002244
|
|
5.690301 5.690301 8.535452 0.046718 -0.002248 -0.002244
|
|
|
|
101 f = 3.887126 THz 24.423535 2PiTHz 129.660571 cm-1 16.075868 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 0.003410 0.001243 0.249830
|
|
8.535452 2.845151 2.845151 -0.003410 0.001243 0.249830
|
|
2.845151 8.535452 2.845151 0.003410 -0.001243 0.249830
|
|
8.535452 8.535452 2.845151 -0.003410 -0.001243 0.249830
|
|
2.845151 2.845151 8.535452 0.003410 0.001243 -0.249830
|
|
8.535452 2.845151 8.535452 -0.003410 0.001243 -0.249830
|
|
2.845151 8.535452 8.535452 0.003410 -0.001243 -0.249830
|
|
8.535452 8.535452 8.535452 -0.003410 -0.001243 -0.249830
|
|
2.845151 0.000000 0.000000 -0.003410 0.001875 0.005068
|
|
8.535452 0.000000 0.000000 0.003410 0.001875 0.005068
|
|
2.845151 5.690301 0.000000 -0.003410 -0.001875 0.005068
|
|
8.535452 5.690301 0.000000 0.003410 -0.001875 0.005068
|
|
2.845151 0.000000 5.690301 -0.003410 0.001875 -0.005068
|
|
8.535452 0.000000 5.690301 0.003410 0.001875 -0.005068
|
|
2.845151 5.690301 5.690301 -0.003410 -0.001875 -0.005068
|
|
8.535452 5.690301 5.690301 0.003410 -0.001875 -0.005068
|
|
0.000000 2.845151 0.000000 0.006534 -0.001243 -0.005068
|
|
5.690301 2.845151 0.000000 -0.006534 -0.001243 -0.005068
|
|
0.000000 8.535452 0.000000 0.006534 0.001243 -0.005068
|
|
5.690301 8.535452 0.000000 -0.006534 0.001243 -0.005068
|
|
0.000000 2.845151 5.690301 0.006534 -0.001243 0.005068
|
|
5.690301 2.845151 5.690301 -0.006534 -0.001243 0.005068
|
|
0.000000 8.535452 5.690301 0.006534 0.001243 0.005068
|
|
5.690301 8.535452 5.690301 -0.006534 0.001243 0.005068
|
|
0.000000 0.000000 2.845151 -0.006534 -0.001875 -0.249830
|
|
5.690301 0.000000 2.845151 0.006534 -0.001875 -0.249830
|
|
0.000000 5.690301 2.845151 -0.006534 0.001875 -0.249830
|
|
5.690301 5.690301 2.845151 0.006534 0.001875 -0.249830
|
|
0.000000 0.000000 8.535452 -0.006534 -0.001875 0.249830
|
|
5.690301 0.000000 8.535452 0.006534 -0.001875 0.249830
|
|
0.000000 5.690301 8.535452 -0.006534 0.001875 0.249830
|
|
5.690301 5.690301 8.535452 0.006534 0.001875 0.249830
|
|
|
|
102 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.026052 0.016596 -0.114732
|
|
5.690301 0.000000 0.000000 -0.026052 -0.054205 -0.263313
|
|
0.000000 5.690301 0.000000 -0.025286 -0.016596 0.263313
|
|
5.690301 5.690301 0.000000 0.025286 0.054205 0.114732
|
|
0.000000 0.000000 5.690301 0.025286 0.054205 0.114732
|
|
5.690301 0.000000 5.690301 -0.025286 -0.016596 0.263313
|
|
0.000000 5.690301 5.690301 -0.026052 -0.054205 -0.263313
|
|
5.690301 5.690301 5.690301 0.026052 0.016596 -0.114732
|
|
0.000000 2.845151 2.845151 -0.065997 -0.249602 0.021109
|
|
5.690301 2.845151 2.845151 0.065997 -0.128443 -0.058718
|
|
0.000000 8.535452 2.845151 -0.010555 0.249602 0.058718
|
|
5.690301 8.535452 2.845151 0.010555 0.128443 -0.021109
|
|
0.000000 2.845151 8.535452 0.010555 0.128443 -0.021109
|
|
5.690301 2.845151 8.535452 -0.010555 0.249602 0.058718
|
|
0.000000 8.535452 8.535452 0.065997 -0.128443 -0.058718
|
|
5.690301 8.535452 8.535452 -0.065997 -0.249602 0.021109
|
|
2.845151 0.000000 2.845151 0.134870 0.019196 0.087792
|
|
8.535452 0.000000 2.845151 -0.134870 -0.036246 0.087025
|
|
2.845151 5.690301 2.845151 0.013711 -0.019196 -0.087025
|
|
8.535452 5.690301 2.845151 -0.013711 0.036246 -0.087792
|
|
2.845151 0.000000 8.535452 -0.013711 0.036246 -0.087792
|
|
8.535452 0.000000 8.535452 0.013711 -0.019196 -0.087025
|
|
2.845151 5.690301 8.535452 -0.134870 -0.036246 0.087025
|
|
8.535452 5.690301 8.535452 0.134870 0.019196 0.087792
|
|
2.845151 2.845151 0.000000 -0.004513 -0.061740 0.046801
|
|
8.535452 2.845151 0.000000 0.004513 -0.113078 -0.029751
|
|
2.845151 8.535452 0.000000 -0.075314 0.061740 0.029751
|
|
8.535452 8.535452 0.000000 0.075314 0.113078 -0.046801
|
|
2.845151 2.845151 5.690301 0.075314 0.113078 -0.046801
|
|
8.535452 2.845151 5.690301 -0.075314 0.061740 0.029751
|
|
2.845151 8.535452 5.690301 0.004513 -0.113078 -0.029751
|
|
8.535452 8.535452 5.690301 -0.004513 -0.061740 0.046801
|
|
2.845151 2.845151 2.845151 -0.027816 0.041423 0.004671
|
|
8.535452 2.845151 2.845151 0.027816 0.054442 0.004866
|
|
2.845151 8.535452 2.845151 -0.009862 -0.041423 -0.004866
|
|
8.535452 8.535452 2.845151 0.009862 -0.054442 -0.004671
|
|
2.845151 2.845151 8.535452 0.009862 -0.054442 -0.004671
|
|
8.535452 2.845151 8.535452 -0.009862 -0.041423 -0.004866
|
|
2.845151 8.535452 8.535452 0.027816 0.054442 0.004866
|
|
8.535452 8.535452 8.535452 -0.027816 0.041423 0.004671
|
|
2.845151 0.000000 0.000000 -0.005240 -0.002261 0.038226
|
|
8.535452 0.000000 0.000000 0.005240 0.011798 0.057639
|
|
2.845151 5.690301 0.000000 0.025483 0.002261 -0.057639
|
|
8.535452 5.690301 0.000000 -0.025483 -0.011798 -0.038226
|
|
2.845151 0.000000 5.690301 -0.025483 -0.011798 -0.038226
|
|
8.535452 0.000000 5.690301 0.025483 0.002261 -0.057639
|
|
2.845151 5.690301 5.690301 0.005240 0.011798 0.057639
|
|
8.535452 5.690301 5.690301 -0.005240 -0.002261 0.038226
|
|
0.000000 2.845151 0.000000 0.006932 0.037527 -0.021000
|
|
5.690301 2.845151 0.000000 -0.006932 0.006803 0.016677
|
|
0.000000 8.535452 0.000000 -0.007127 -0.037527 -0.016677
|
|
5.690301 8.535452 0.000000 0.007127 -0.006803 0.021000
|
|
0.000000 2.845151 5.690301 0.007127 -0.006803 0.021000
|
|
5.690301 2.845151 5.690301 -0.007127 -0.037527 -0.016677
|
|
0.000000 8.535452 5.690301 -0.006932 0.006803 0.016677
|
|
5.690301 8.535452 5.690301 0.006932 0.037527 -0.021000
|
|
0.000000 0.000000 2.845151 0.003197 -0.006815 -0.032287
|
|
5.690301 0.000000 2.845151 -0.003197 0.011139 -0.012044
|
|
0.000000 5.690301 2.845151 0.016215 0.006815 0.012044
|
|
5.690301 5.690301 2.845151 -0.016215 -0.011139 0.032287
|
|
0.000000 0.000000 8.535452 -0.016215 -0.011139 0.032287
|
|
5.690301 0.000000 8.535452 0.016215 0.006815 0.012044
|
|
0.000000 5.690301 8.535452 -0.003197 0.011139 -0.012044
|
|
5.690301 5.690301 8.535452 0.003197 -0.006815 -0.032287
|
|
|
|
103 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.015459 0.072485 0.219768
|
|
5.690301 0.000000 0.000000 0.015459 0.083042 -0.144546
|
|
0.000000 5.690301 0.000000 -0.022907 -0.072485 0.144546
|
|
5.690301 5.690301 0.000000 0.022907 -0.083042 -0.219768
|
|
0.000000 0.000000 5.690301 0.022907 -0.083042 -0.219768
|
|
5.690301 0.000000 5.690301 -0.022907 -0.072485 0.144546
|
|
0.000000 5.690301 5.690301 0.015459 0.083042 -0.144546
|
|
5.690301 5.690301 5.690301 -0.015459 0.072485 0.219768
|
|
0.000000 2.845151 2.845151 -0.012917 0.125466 -0.011664
|
|
5.690301 2.845151 2.845151 0.012917 -0.050244 0.167192
|
|
0.000000 8.535452 2.845151 -0.017018 -0.125466 -0.167192
|
|
5.690301 8.535452 2.845151 0.017018 0.050244 0.011664
|
|
0.000000 2.845151 8.535452 0.017018 0.050244 0.011664
|
|
5.690301 2.845151 8.535452 -0.017018 -0.125466 -0.167192
|
|
0.000000 8.535452 8.535452 0.012917 -0.050244 0.167192
|
|
5.690301 8.535452 8.535452 -0.012917 0.125466 -0.011664
|
|
2.845151 0.000000 2.845151 0.094302 -0.017135 0.019540
|
|
8.535452 0.000000 2.845151 -0.094302 -0.013034 0.057906
|
|
2.845151 5.690301 2.845151 0.270012 0.017135 -0.057906
|
|
8.535452 5.690301 2.845151 -0.270012 0.013034 -0.019540
|
|
2.845151 0.000000 8.535452 -0.270012 0.013034 -0.019540
|
|
8.535452 0.000000 8.535452 0.270012 0.017135 -0.057906
|
|
2.845151 5.690301 8.535452 -0.094302 -0.013034 0.057906
|
|
8.535452 5.690301 8.535452 0.094302 -0.017135 0.019540
|
|
2.845151 2.845151 0.000000 0.084150 -0.034999 0.030052
|
|
8.535452 2.845151 0.000000 -0.084150 -0.042446 0.000117
|
|
2.845151 8.535452 0.000000 0.094706 0.034999 -0.000117
|
|
8.535452 8.535452 0.000000 -0.094706 0.042446 -0.030052
|
|
2.845151 2.845151 5.690301 -0.094706 0.042446 -0.030052
|
|
8.535452 2.845151 5.690301 0.094706 0.034999 -0.000117
|
|
2.845151 8.535452 5.690301 -0.084150 -0.042446 0.000117
|
|
8.535452 8.535452 5.690301 0.084150 -0.034999 0.030052
|
|
2.845151 2.845151 2.845151 -0.044853 -0.010482 -0.014855
|
|
8.535452 2.845151 2.845151 0.044853 -0.008593 -0.024584
|
|
2.845151 8.535452 2.845151 -0.047530 0.010482 0.024584
|
|
8.535452 8.535452 2.845151 0.047530 0.008593 0.014855
|
|
2.845151 2.845151 8.535452 0.047530 0.008593 0.014855
|
|
8.535452 2.845151 8.535452 -0.047530 0.010482 0.024584
|
|
2.845151 8.535452 8.535452 0.044853 -0.008593 -0.024584
|
|
8.535452 8.535452 8.535452 -0.044853 -0.010482 -0.014855
|
|
2.845151 0.000000 0.000000 -0.000399 -0.019199 -0.013333
|
|
8.535452 0.000000 0.000000 0.000399 -0.020239 -0.005742
|
|
2.845151 5.690301 0.000000 -0.044956 0.019199 0.005742
|
|
8.535452 5.690301 0.000000 0.044956 0.020239 0.013333
|
|
2.845151 0.000000 5.690301 0.044956 0.020239 0.013333
|
|
8.535452 0.000000 5.690301 -0.044956 0.019199 0.005742
|
|
2.845151 5.690301 5.690301 0.000399 -0.020239 -0.005742
|
|
8.535452 5.690301 5.690301 -0.000399 -0.019199 -0.013333
|
|
0.000000 2.845151 0.000000 0.004344 -0.012459 -0.050017
|
|
5.690301 2.845151 0.000000 -0.004344 0.032098 0.042366
|
|
0.000000 8.535452 0.000000 0.005384 0.012459 -0.042366
|
|
5.690301 8.535452 0.000000 -0.005384 -0.032098 0.050017
|
|
0.000000 2.845151 5.690301 -0.005384 -0.032098 0.050017
|
|
5.690301 2.845151 5.690301 0.005384 0.012459 -0.042366
|
|
0.000000 8.535452 5.690301 -0.004344 0.032098 0.042366
|
|
5.690301 8.535452 5.690301 0.004344 -0.012459 -0.050017
|
|
0.000000 0.000000 2.845151 0.002851 0.005164 0.012858
|
|
5.690301 0.000000 2.845151 -0.002851 0.002487 -0.032497
|
|
0.000000 5.690301 2.845151 0.004740 -0.005164 0.032497
|
|
5.690301 5.690301 2.845151 -0.004740 -0.002487 -0.012858
|
|
0.000000 0.000000 8.535452 -0.004740 -0.002487 -0.012858
|
|
5.690301 0.000000 8.535452 0.004740 -0.005164 0.032497
|
|
0.000000 5.690301 8.535452 -0.002851 0.002487 -0.032497
|
|
5.690301 5.690301 8.535452 0.002851 0.005164 0.012858
|
|
|
|
104 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.128693 -0.013330 0.094235
|
|
5.690301 0.000000 0.000000 -0.128693 -0.136788 -0.048845
|
|
0.000000 5.690301 0.000000 -0.153762 0.013330 0.048845
|
|
5.690301 5.690301 0.000000 0.153762 0.136788 -0.094235
|
|
0.000000 0.000000 5.690301 0.153762 0.136788 -0.094235
|
|
5.690301 0.000000 5.690301 -0.153762 0.013330 0.048845
|
|
0.000000 5.690301 5.690301 -0.128693 -0.136788 -0.048845
|
|
5.690301 5.690301 5.690301 0.128693 -0.013330 0.094235
|
|
0.000000 2.845151 2.845151 0.010969 0.069770 0.012977
|
|
5.690301 2.845151 2.845151 -0.010969 -0.024380 -0.163095
|
|
0.000000 8.535452 2.845151 0.010976 -0.069770 0.163095
|
|
5.690301 8.535452 2.845151 -0.010976 0.024380 -0.012977
|
|
0.000000 2.845151 8.535452 -0.010976 0.024380 -0.012977
|
|
5.690301 2.845151 8.535452 0.010976 -0.069770 0.163095
|
|
0.000000 8.535452 8.535452 -0.010969 -0.024380 -0.163095
|
|
5.690301 8.535452 8.535452 0.010969 0.069770 0.012977
|
|
2.845151 0.000000 2.845151 0.024465 0.073305 -0.102448
|
|
8.535452 0.000000 2.845151 -0.024465 0.073298 -0.077379
|
|
2.845151 5.690301 2.845151 0.118615 -0.073305 0.077379
|
|
8.535452 5.690301 2.845151 -0.118615 -0.073298 0.102448
|
|
2.845151 0.000000 8.535452 -0.118615 -0.073298 0.102448
|
|
8.535452 0.000000 8.535452 0.118615 -0.073305 0.077379
|
|
2.845151 5.690301 8.535452 -0.024465 0.073298 -0.077379
|
|
8.535452 5.690301 8.535452 0.024465 0.073305 -0.102448
|
|
2.845151 2.845151 0.000000 -0.026307 0.231140 -0.084274
|
|
8.535452 2.845151 0.000000 0.026307 -0.051314 -0.062329
|
|
2.845151 8.535452 0.000000 -0.149765 -0.231140 0.062329
|
|
8.535452 8.535452 0.000000 0.149765 0.051314 0.084274
|
|
2.845151 2.845151 5.690301 0.149765 0.051314 0.084274
|
|
8.535452 2.845151 5.690301 -0.149765 -0.231140 0.062329
|
|
2.845151 8.535452 5.690301 0.026307 -0.051314 -0.062329
|
|
8.535452 8.535452 5.690301 -0.026307 0.231140 -0.084274
|
|
2.845151 2.845151 2.845151 -0.033794 -0.041568 0.022212
|
|
8.535452 2.845151 2.845151 0.033794 0.030058 0.015855
|
|
2.845151 8.535452 2.845151 -0.002488 0.041568 -0.015855
|
|
8.535452 8.535452 2.845151 0.002488 -0.030058 -0.022212
|
|
2.845151 2.845151 8.535452 0.002488 -0.030058 -0.022212
|
|
8.535452 2.845151 8.535452 -0.002488 0.041568 -0.015855
|
|
2.845151 8.535452 8.535452 0.033794 0.030058 0.015855
|
|
8.535452 8.535452 8.535452 -0.033794 -0.041568 0.022212
|
|
2.845151 0.000000 0.000000 0.034262 0.019033 -0.002973
|
|
8.535452 0.000000 0.000000 -0.034262 0.019034 -0.008537
|
|
2.845151 5.690301 0.000000 0.010387 -0.019033 0.008537
|
|
8.535452 5.690301 0.000000 -0.010387 -0.019034 0.002973
|
|
2.845151 0.000000 5.690301 -0.010387 -0.019034 0.002973
|
|
8.535452 0.000000 5.690301 0.010387 -0.019033 0.008537
|
|
2.845151 5.690301 5.690301 -0.034262 0.019034 -0.008537
|
|
8.535452 5.690301 5.690301 0.034262 0.019033 -0.002973
|
|
0.000000 2.845151 0.000000 0.003179 -0.034738 0.000447
|
|
5.690301 2.845151 0.000000 -0.003179 -0.010863 0.036729
|
|
0.000000 8.535452 0.000000 0.003178 0.034738 -0.036729
|
|
5.690301 8.535452 0.000000 -0.003178 0.010863 -0.000447
|
|
0.000000 2.845151 5.690301 -0.003178 0.010863 -0.000447
|
|
5.690301 2.845151 5.690301 0.003178 0.034738 -0.036729
|
|
0.000000 8.535452 5.690301 -0.003179 -0.010863 0.036729
|
|
5.690301 8.535452 5.690301 0.003179 -0.034738 0.000447
|
|
0.000000 0.000000 2.845151 -0.038595 -0.034241 0.000476
|
|
5.690301 0.000000 2.845151 0.038595 -0.002935 0.045125
|
|
0.000000 5.690301 2.845151 0.033030 0.034241 -0.045125
|
|
5.690301 5.690301 2.845151 -0.033030 0.002935 -0.000476
|
|
0.000000 0.000000 8.535452 -0.033030 0.002935 -0.000476
|
|
5.690301 0.000000 8.535452 0.033030 0.034241 -0.045125
|
|
0.000000 5.690301 8.535452 0.038595 -0.002935 0.045125
|
|
5.690301 5.690301 8.535452 -0.038595 -0.034241 0.000476
|
|
|
|
105 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.042395 -0.134485 -0.061675
|
|
5.690301 0.000000 0.000000 0.042395 -0.041018 0.029287
|
|
0.000000 5.690301 0.000000 -0.184386 0.134485 -0.029287
|
|
5.690301 5.690301 0.000000 0.184386 0.041018 0.061675
|
|
0.000000 0.000000 5.690301 0.184386 0.041018 0.061675
|
|
5.690301 0.000000 5.690301 -0.184386 0.134485 -0.029287
|
|
0.000000 5.690301 5.690301 0.042395 -0.041018 0.029287
|
|
5.690301 5.690301 5.690301 -0.042395 -0.134485 -0.061675
|
|
0.000000 2.845151 2.845151 0.063407 0.027079 -0.173197
|
|
5.690301 2.845151 2.845151 -0.063407 -0.059467 -0.002306
|
|
0.000000 8.535452 2.845151 0.141845 -0.027079 0.002306
|
|
5.690301 8.535452 2.845151 -0.141845 0.059467 0.173197
|
|
0.000000 2.845151 8.535452 -0.141845 0.059467 0.173197
|
|
5.690301 2.845151 8.535452 0.141845 -0.027079 0.002306
|
|
0.000000 8.535452 8.535452 -0.063407 -0.059467 -0.002306
|
|
5.690301 8.535452 8.535452 0.063407 0.027079 -0.173197
|
|
2.845151 0.000000 2.845151 -0.088754 0.046335 -0.027853
|
|
8.535452 0.000000 2.845151 0.088754 -0.032103 0.198928
|
|
2.845151 5.690301 2.845151 -0.002208 -0.046335 -0.198928
|
|
8.535452 5.690301 2.845151 0.002208 0.032103 0.027853
|
|
2.845151 0.000000 8.535452 0.002208 0.032103 0.027853
|
|
8.535452 0.000000 8.535452 -0.002208 -0.046335 -0.198928
|
|
2.845151 5.690301 8.535452 0.088754 -0.032103 0.198928
|
|
8.535452 5.690301 8.535452 -0.088754 0.046335 -0.027853
|
|
2.845151 2.845151 0.000000 0.038712 -0.014541 -0.109742
|
|
8.535452 2.845151 0.000000 -0.038712 -0.156533 0.095510
|
|
2.845151 8.535452 0.000000 0.132179 0.014541 -0.095510
|
|
8.535452 8.535452 0.000000 -0.132179 0.156533 0.109742
|
|
2.845151 2.845151 5.690301 -0.132179 0.156533 0.109742
|
|
8.535452 2.845151 5.690301 0.132179 0.014541 -0.095510
|
|
2.845151 8.535452 5.690301 -0.038712 -0.156533 0.095510
|
|
8.535452 8.535452 5.690301 0.038712 -0.014541 -0.109742
|
|
2.845151 2.845151 2.845151 0.023384 -0.013897 0.051006
|
|
8.535452 2.845151 2.845151 -0.023384 0.022110 -0.006502
|
|
2.845151 8.535452 2.845151 -0.000318 0.013897 0.006502
|
|
8.535452 8.535452 2.845151 0.000318 -0.022110 -0.051006
|
|
2.845151 2.845151 8.535452 0.000318 -0.022110 -0.051006
|
|
8.535452 2.845151 8.535452 -0.000318 0.013897 0.006502
|
|
2.845151 8.535452 8.535452 -0.023384 0.022110 -0.006502
|
|
8.535452 8.535452 8.535452 0.023384 -0.013897 0.051006
|
|
2.845151 0.000000 0.000000 -0.010694 0.012307 0.030130
|
|
8.535452 0.000000 0.000000 0.010694 0.032197 -0.021918
|
|
2.845151 5.690301 0.000000 -0.032641 -0.012307 0.021918
|
|
8.535452 5.690301 0.000000 0.032641 -0.032197 -0.030130
|
|
2.845151 0.000000 5.690301 0.032641 -0.032197 -0.030130
|
|
8.535452 0.000000 5.690301 -0.032641 -0.012307 0.021918
|
|
2.845151 5.690301 5.690301 0.010694 0.032197 -0.021918
|
|
8.535452 5.690301 5.690301 -0.010694 0.012307 0.030130
|
|
0.000000 2.845151 0.000000 0.038699 0.010717 0.013338
|
|
5.690301 2.845151 0.000000 -0.038699 0.032664 -0.009729
|
|
0.000000 8.535452 0.000000 0.018809 -0.010717 0.009729
|
|
5.690301 8.535452 0.000000 -0.018809 -0.032664 -0.013338
|
|
0.000000 2.845151 5.690301 -0.018809 -0.032664 -0.013338
|
|
5.690301 2.845151 5.690301 0.018809 -0.010717 0.009729
|
|
0.000000 8.535452 5.690301 -0.038699 0.032664 -0.009729
|
|
5.690301 8.535452 5.690301 0.038699 0.010717 0.013338
|
|
0.000000 0.000000 2.845151 -0.044027 0.010046 -0.000023
|
|
5.690301 0.000000 2.845151 0.044027 -0.013655 -0.043358
|
|
0.000000 5.690301 2.845151 -0.008021 -0.010046 0.043358
|
|
5.690301 5.690301 2.845151 0.008021 0.013655 0.000023
|
|
0.000000 0.000000 8.535452 0.008021 0.013655 0.000023
|
|
5.690301 0.000000 8.535452 -0.008021 -0.010046 0.043358
|
|
0.000000 5.690301 8.535452 0.044027 -0.013655 -0.043358
|
|
5.690301 5.690301 8.535452 -0.044027 0.010046 -0.000023
|
|
|
|
106 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.147727 0.180128 -0.028269
|
|
5.690301 0.000000 0.000000 0.147727 -0.064758 -0.004151
|
|
0.000000 5.690301 0.000000 -0.061902 -0.180128 0.004151
|
|
5.690301 5.690301 0.000000 0.061902 0.064758 0.028269
|
|
0.000000 0.000000 5.690301 0.061902 0.064758 0.028269
|
|
5.690301 0.000000 5.690301 -0.061902 -0.180128 0.004151
|
|
0.000000 5.690301 5.690301 0.147727 -0.064758 -0.004151
|
|
5.690301 5.690301 5.690301 -0.147727 0.180128 -0.028269
|
|
0.000000 2.845151 2.845151 0.001312 0.015707 0.105869
|
|
5.690301 2.845151 2.845151 -0.001312 -0.048127 0.009500
|
|
0.000000 8.535452 2.845151 0.127792 -0.015707 -0.009500
|
|
5.690301 8.535452 2.845151 -0.127792 0.048127 -0.105869
|
|
0.000000 2.845151 8.535452 -0.127792 0.048127 -0.105869
|
|
5.690301 2.845151 8.535452 0.127792 -0.015707 -0.009500
|
|
0.000000 8.535452 8.535452 -0.001312 -0.048127 0.009500
|
|
5.690301 8.535452 8.535452 0.001312 0.015707 0.105869
|
|
2.845151 0.000000 2.845151 -0.043976 -0.050724 -0.156524
|
|
8.535452 0.000000 2.845151 0.043976 -0.177204 0.053105
|
|
2.845151 5.690301 2.845151 0.019858 0.050724 -0.053105
|
|
8.535452 5.690301 2.845151 -0.019858 0.177204 0.156524
|
|
2.845151 0.000000 8.535452 -0.019858 0.177204 0.156524
|
|
8.535452 0.000000 8.535452 0.019858 0.050724 -0.053105
|
|
2.845151 5.690301 8.535452 0.043976 -0.177204 0.053105
|
|
8.535452 5.690301 8.535452 -0.043976 -0.050724 -0.156524
|
|
2.845151 2.845151 0.000000 0.074258 0.008797 0.049412
|
|
8.535452 2.845151 0.000000 -0.074258 0.094622 0.178516
|
|
2.845151 8.535452 0.000000 -0.170627 -0.008797 -0.178516
|
|
8.535452 8.535452 0.000000 0.170627 -0.094622 -0.049412
|
|
2.845151 2.845151 5.690301 0.170627 -0.094622 -0.049412
|
|
8.535452 2.845151 5.690301 -0.170627 -0.008797 -0.178516
|
|
2.845151 8.535452 5.690301 -0.074258 0.094622 0.178516
|
|
8.535452 8.535452 5.690301 0.074258 0.008797 0.049412
|
|
2.845151 2.845151 2.845151 -0.027991 0.014992 0.011951
|
|
8.535452 2.845151 2.845151 0.027991 -0.006771 -0.041207
|
|
2.845151 8.535452 2.845151 0.034107 -0.014992 0.041207
|
|
8.535452 8.535452 2.845151 -0.034107 0.006771 -0.011951
|
|
2.845151 2.845151 8.535452 -0.034107 0.006771 -0.011951
|
|
8.535452 2.845151 8.535452 0.034107 -0.014992 0.041207
|
|
2.845151 8.535452 8.535452 0.027991 -0.006771 -0.041207
|
|
8.535452 8.535452 8.535452 -0.027991 0.014992 0.011951
|
|
2.845151 0.000000 0.000000 0.020312 -0.030664 0.020480
|
|
8.535452 0.000000 0.000000 -0.020312 0.001409 -0.012259
|
|
2.845151 5.690301 0.000000 0.004125 0.030664 0.012259
|
|
8.535452 5.690301 0.000000 -0.004125 -0.001409 -0.020480
|
|
2.845151 0.000000 5.690301 -0.004125 -0.001409 -0.020480
|
|
8.535452 0.000000 5.690301 0.004125 0.030664 0.012259
|
|
2.845151 5.690301 5.690301 -0.020312 0.001409 -0.012259
|
|
8.535452 5.690301 5.690301 0.020312 -0.030664 0.020480
|
|
0.000000 2.845151 0.000000 0.042615 -0.021206 -0.025841
|
|
5.690301 2.845151 0.000000 -0.042615 -0.005019 -0.031957
|
|
0.000000 8.535452 0.000000 0.010543 0.021206 0.031957
|
|
5.690301 8.535452 0.000000 -0.010543 0.005019 0.025841
|
|
0.000000 2.845151 5.690301 -0.010543 0.005019 0.025841
|
|
5.690301 2.845151 5.690301 0.010543 0.021206 0.031957
|
|
0.000000 8.535452 5.690301 -0.042615 -0.005019 -0.031957
|
|
5.690301 8.535452 5.690301 0.042615 -0.021206 -0.025841
|
|
0.000000 0.000000 2.845151 -0.005487 -0.002150 0.000894
|
|
5.690301 0.000000 2.845151 0.005487 0.059948 0.025331
|
|
0.000000 5.690301 2.845151 -0.027251 0.002150 -0.025331
|
|
5.690301 5.690301 2.845151 0.027251 -0.059948 -0.000894
|
|
0.000000 0.000000 8.535452 0.027251 -0.059948 -0.000894
|
|
5.690301 0.000000 8.535452 -0.027251 0.002150 -0.025331
|
|
0.000000 5.690301 8.535452 0.005487 0.059948 0.025331
|
|
5.690301 5.690301 8.535452 -0.005487 -0.002150 0.000894
|
|
|
|
107 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.007667 -0.011048 -0.057849
|
|
5.690301 0.000000 0.000000 -0.007667 -0.038870 -0.081181
|
|
0.000000 5.690301 0.000000 -0.011462 0.011048 0.081181
|
|
5.690301 5.690301 0.000000 0.011462 0.038870 0.057849
|
|
0.000000 0.000000 5.690301 0.011462 0.038870 0.057849
|
|
5.690301 0.000000 5.690301 -0.011462 0.011048 0.081181
|
|
0.000000 5.690301 5.690301 -0.007667 -0.038870 -0.081181
|
|
5.690301 5.690301 5.690301 0.007667 -0.011048 -0.057849
|
|
0.000000 2.845151 2.845151 -0.016821 -0.134947 -0.181654
|
|
5.690301 2.845151 2.845151 0.016821 -0.004084 0.131736
|
|
0.000000 8.535452 2.845151 0.002601 0.134947 -0.131736
|
|
5.690301 8.535452 2.845151 -0.002601 0.004084 0.181654
|
|
0.000000 2.845151 8.535452 -0.002601 0.004084 0.181654
|
|
5.690301 2.845151 8.535452 0.002601 0.134947 -0.131736
|
|
0.000000 8.535452 8.535452 0.016821 -0.004084 0.131736
|
|
5.690301 8.535452 8.535452 -0.016821 -0.134947 -0.181654
|
|
2.845151 0.000000 2.845151 0.077097 0.005676 -0.156326
|
|
8.535452 0.000000 2.845151 -0.077097 -0.013746 -0.152531
|
|
2.845151 5.690301 2.845151 -0.053766 -0.005676 0.152531
|
|
8.535452 5.690301 2.845151 0.053766 0.013746 0.156326
|
|
2.845151 0.000000 8.535452 0.053766 0.013746 0.156326
|
|
8.535452 0.000000 8.535452 -0.053766 -0.005676 0.152531
|
|
2.845151 5.690301 8.535452 -0.077097 -0.013746 -0.152531
|
|
8.535452 5.690301 8.535452 0.077097 0.005676 -0.156326
|
|
2.845151 2.845151 0.000000 0.170606 0.163993 0.011145
|
|
8.535452 2.845151 0.000000 -0.170606 0.144864 -0.003075
|
|
2.845151 8.535452 0.000000 0.142784 -0.163993 0.003075
|
|
8.535452 8.535452 0.000000 -0.142784 -0.144864 -0.011145
|
|
2.845151 2.845151 5.690301 -0.142784 -0.144864 -0.011145
|
|
8.535452 2.845151 5.690301 0.142784 -0.163993 0.003075
|
|
2.845151 8.535452 5.690301 -0.170606 0.144864 -0.003075
|
|
8.535452 8.535452 5.690301 0.170606 0.163993 0.011145
|
|
2.845151 2.845151 2.845151 -0.006486 0.015202 0.006810
|
|
8.535452 2.845151 2.845151 0.006486 0.020053 0.005848
|
|
2.845151 8.535452 2.845151 0.000569 -0.015202 -0.005848
|
|
8.535452 8.535452 2.845151 -0.000569 -0.020053 -0.006810
|
|
2.845151 2.845151 8.535452 -0.000569 -0.020053 -0.006810
|
|
8.535452 2.845151 8.535452 0.000569 -0.015202 -0.005848
|
|
2.845151 8.535452 8.535452 0.006486 0.020053 0.005848
|
|
8.535452 8.535452 8.535452 -0.006486 0.015202 0.006810
|
|
2.845151 0.000000 0.000000 -0.056327 0.003867 0.015825
|
|
8.535452 0.000000 0.000000 0.056327 0.008792 0.019431
|
|
2.845151 5.690301 0.000000 -0.023143 -0.003867 -0.019431
|
|
8.535452 5.690301 0.000000 0.023143 -0.008792 -0.015825
|
|
2.845151 0.000000 5.690301 0.023143 -0.008792 -0.015825
|
|
8.535452 0.000000 5.690301 -0.023143 -0.003867 -0.019431
|
|
2.845151 5.690301 5.690301 0.056327 0.008792 0.019431
|
|
8.535452 5.690301 5.690301 -0.056327 0.003867 0.015825
|
|
0.000000 2.845151 0.000000 0.002944 -0.022568 -0.003981
|
|
5.690301 2.845151 0.000000 -0.002944 -0.055752 0.001935
|
|
0.000000 8.535452 0.000000 -0.001981 0.022568 -0.001935
|
|
5.690301 8.535452 0.000000 0.001981 0.055752 0.003981
|
|
0.000000 2.845151 5.690301 0.001981 0.055752 0.003981
|
|
5.690301 2.845151 5.690301 -0.001981 0.022568 -0.001935
|
|
0.000000 8.535452 5.690301 -0.002944 -0.055752 0.001935
|
|
5.690301 8.535452 5.690301 0.002944 -0.022568 -0.003981
|
|
0.000000 0.000000 2.845151 -0.000622 -0.002504 0.078895
|
|
5.690301 0.000000 2.845151 0.000622 0.004551 -0.000575
|
|
0.000000 5.690301 2.845151 0.004228 0.002504 0.000575
|
|
5.690301 5.690301 2.845151 -0.004228 -0.004551 -0.078895
|
|
0.000000 0.000000 8.535452 -0.004228 -0.004551 -0.078895
|
|
5.690301 0.000000 8.535452 0.004228 0.002504 0.000575
|
|
0.000000 5.690301 8.535452 0.000622 0.004551 -0.000575
|
|
5.690301 5.690301 8.535452 -0.000622 -0.002504 0.078895
|
|
|
|
108 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.008549 0.024326 0.039786
|
|
5.690301 0.000000 0.000000 0.008549 0.001597 0.076065
|
|
0.000000 5.690301 0.000000 -0.032563 -0.024326 -0.076065
|
|
5.690301 5.690301 0.000000 0.032563 -0.001597 -0.039786
|
|
0.000000 0.000000 5.690301 0.032563 -0.001597 -0.039786
|
|
5.690301 0.000000 5.690301 -0.032563 -0.024326 -0.076065
|
|
0.000000 5.690301 5.690301 0.008549 0.001597 0.076065
|
|
5.690301 5.690301 5.690301 -0.008549 0.024326 0.039786
|
|
0.000000 2.845151 2.845151 -0.302986 0.026984 -0.002559
|
|
5.690301 2.845151 2.845151 0.302986 0.088867 0.028481
|
|
0.000000 8.535452 2.845151 0.089820 -0.026984 -0.028481
|
|
5.690301 8.535452 2.845151 -0.089820 -0.088867 0.002559
|
|
0.000000 2.845151 8.535452 -0.089820 -0.088867 0.002559
|
|
5.690301 2.845151 8.535452 0.089820 -0.026984 -0.028481
|
|
0.000000 8.535452 8.535452 0.302986 0.088867 0.028481
|
|
5.690301 8.535452 8.535452 -0.302986 0.026984 -0.002559
|
|
2.845151 0.000000 2.845151 0.012802 0.248811 -0.003330
|
|
8.535452 0.000000 2.845151 -0.012802 -0.143996 0.037782
|
|
2.845151 5.690301 2.845151 -0.049081 -0.248811 -0.037782
|
|
8.535452 5.690301 2.845151 0.049081 0.143996 0.003330
|
|
2.845151 0.000000 8.535452 0.049081 0.143996 0.003330
|
|
8.535452 0.000000 8.535452 -0.049081 -0.248811 -0.037782
|
|
2.845151 5.690301 8.535452 -0.012802 -0.143996 0.037782
|
|
8.535452 5.690301 8.535452 0.012802 0.248811 -0.003330
|
|
2.845151 2.845151 0.000000 0.026885 -0.005219 0.054175
|
|
8.535452 2.845151 0.000000 -0.026885 -0.029233 -0.158990
|
|
2.845151 8.535452 0.000000 0.004156 0.005219 0.158990
|
|
8.535452 8.535452 0.000000 -0.004156 0.029233 -0.054175
|
|
2.845151 2.845151 5.690301 -0.004156 0.029233 -0.054175
|
|
8.535452 2.845151 5.690301 0.004156 0.005219 0.158990
|
|
2.845151 8.535452 5.690301 -0.026885 -0.029233 -0.158990
|
|
8.535452 8.535452 5.690301 0.026885 -0.005219 0.054175
|
|
2.845151 2.845151 2.845151 0.001718 -0.017734 0.001926
|
|
8.535452 2.845151 2.845151 -0.001718 -0.011644 -0.008499
|
|
2.845151 8.535452 2.845151 0.007482 0.017734 0.008499
|
|
8.535452 8.535452 2.845151 -0.007482 0.011644 -0.001926
|
|
2.845151 2.845151 8.535452 -0.007482 0.011644 -0.001926
|
|
8.535452 2.845151 8.535452 0.007482 0.017734 0.008499
|
|
2.845151 8.535452 8.535452 -0.001718 -0.011644 -0.008499
|
|
8.535452 8.535452 8.535452 0.001718 -0.017734 0.001926
|
|
2.845151 0.000000 0.000000 -0.011782 -0.053091 -0.041716
|
|
8.535452 0.000000 0.000000 0.011782 0.046517 0.012339
|
|
2.845151 5.690301 0.000000 0.003911 0.053091 -0.012339
|
|
8.535452 5.690301 0.000000 -0.003911 -0.046517 0.041716
|
|
2.845151 0.000000 5.690301 -0.003911 -0.046517 0.041716
|
|
8.535452 0.000000 5.690301 0.003911 0.053091 -0.012339
|
|
2.845151 5.690301 5.690301 0.011782 0.046517 0.012339
|
|
8.535452 5.690301 5.690301 -0.011782 -0.053091 -0.041716
|
|
0.000000 2.845151 0.000000 0.055017 0.012214 0.017889
|
|
5.690301 2.845151 0.000000 -0.055017 -0.003478 0.008690
|
|
0.000000 8.535452 0.000000 -0.044591 -0.012214 -0.008690
|
|
5.690301 8.535452 0.000000 0.044591 0.003478 -0.017889
|
|
0.000000 2.845151 5.690301 0.044591 0.003478 -0.017889
|
|
5.690301 2.845151 5.690301 -0.044591 -0.012214 -0.008690
|
|
0.000000 8.535452 5.690301 -0.055017 -0.003478 0.008690
|
|
5.690301 8.535452 5.690301 0.055017 0.012214 0.017889
|
|
0.000000 0.000000 2.845151 0.023983 -0.016171 -0.000433
|
|
5.690301 0.000000 2.845151 -0.023983 -0.010408 -0.008304
|
|
0.000000 5.690301 2.845151 0.030072 0.016171 0.008304
|
|
5.690301 5.690301 2.845151 -0.030072 0.010408 0.000433
|
|
0.000000 0.000000 8.535452 -0.030072 0.010408 0.000433
|
|
5.690301 0.000000 8.535452 0.030072 0.016171 0.008304
|
|
0.000000 5.690301 8.535452 -0.023983 -0.010408 -0.008304
|
|
5.690301 5.690301 8.535452 0.023983 -0.016171 -0.000433
|
|
|
|
109 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.055635 0.055855 -0.148462
|
|
5.690301 0.000000 0.000000 0.055635 0.190718 -0.044960
|
|
0.000000 5.690301 0.000000 -0.049003 -0.055855 0.044960
|
|
5.690301 5.690301 0.000000 0.049003 -0.190718 0.148462
|
|
0.000000 0.000000 5.690301 0.049003 -0.190718 0.148462
|
|
5.690301 0.000000 5.690301 -0.049003 -0.055855 0.044960
|
|
0.000000 5.690301 5.690301 0.055635 0.190718 -0.044960
|
|
5.690301 5.690301 5.690301 -0.055635 0.055855 -0.148462
|
|
0.000000 2.845151 2.845151 -0.005722 -0.007567 0.146625
|
|
5.690301 2.845151 2.845151 0.005722 -0.185856 0.099949
|
|
0.000000 8.535452 2.845151 -0.002303 0.007567 -0.099949
|
|
5.690301 8.535452 2.845151 0.002303 0.185856 -0.146625
|
|
0.000000 2.845151 8.535452 0.002303 0.185856 -0.146625
|
|
5.690301 2.845151 8.535452 -0.002303 0.007567 -0.099949
|
|
0.000000 8.535452 8.535452 0.005722 -0.185856 0.099949
|
|
5.690301 8.535452 8.535452 -0.005722 -0.007567 0.146625
|
|
2.845151 0.000000 2.845151 -0.140895 0.116503 -0.102415
|
|
8.535452 0.000000 2.845151 0.140895 0.113085 0.002223
|
|
2.845151 5.690301 2.845151 0.037394 -0.116503 -0.002223
|
|
8.535452 5.690301 2.845151 -0.037394 -0.113085 0.102415
|
|
2.845151 0.000000 8.535452 -0.037394 -0.113085 0.102415
|
|
8.535452 0.000000 8.535452 0.037394 -0.116503 -0.002223
|
|
2.845151 5.690301 8.535452 0.140895 0.113085 0.002223
|
|
8.535452 5.690301 8.535452 -0.140895 0.116503 -0.102415
|
|
2.845151 2.845151 0.000000 -0.090770 0.046780 -0.110781
|
|
8.535452 2.845151 0.000000 0.090770 0.053413 -0.118807
|
|
2.845151 8.535452 0.000000 0.044094 -0.046780 0.118807
|
|
8.535452 8.535452 0.000000 -0.044094 -0.053413 0.110781
|
|
2.845151 2.845151 5.690301 -0.044094 -0.053413 0.110781
|
|
8.535452 2.845151 5.690301 0.044094 -0.046780 0.118807
|
|
2.845151 8.535452 5.690301 0.090770 0.053413 -0.118807
|
|
8.535452 8.535452 5.690301 -0.090770 0.046780 -0.110781
|
|
2.845151 2.845151 2.845151 0.030222 0.025365 -0.017996
|
|
8.535452 2.845151 2.845151 -0.030222 0.023683 -0.044530
|
|
2.845151 8.535452 2.845151 -0.003976 -0.025365 0.044530
|
|
8.535452 8.535452 2.845151 0.003976 -0.023683 0.017996
|
|
2.845151 2.845151 8.535452 0.003976 -0.023683 0.017996
|
|
8.535452 2.845151 8.535452 -0.003976 -0.025365 0.044530
|
|
2.845151 8.535452 8.535452 -0.030222 0.023683 -0.044530
|
|
8.535452 8.535452 8.535452 0.030222 0.025365 -0.017996
|
|
2.845151 0.000000 0.000000 0.028523 -0.031697 0.023507
|
|
8.535452 0.000000 0.000000 -0.028523 -0.030830 0.025542
|
|
2.845151 5.690301 0.000000 -0.016687 0.031697 -0.025542
|
|
8.535452 5.690301 0.000000 0.016687 0.030830 -0.023507
|
|
2.845151 0.000000 5.690301 0.016687 0.030830 -0.023507
|
|
8.535452 0.000000 5.690301 -0.016687 0.031697 -0.025542
|
|
2.845151 5.690301 5.690301 -0.028523 -0.030830 0.025542
|
|
8.535452 5.690301 5.690301 0.028523 -0.031697 0.023507
|
|
0.000000 2.845151 0.000000 0.013701 -0.035309 0.042233
|
|
5.690301 2.845151 0.000000 -0.013701 0.009902 0.015987
|
|
0.000000 8.535452 0.000000 0.012834 0.035309 -0.015987
|
|
5.690301 8.535452 0.000000 -0.012834 -0.009902 -0.042233
|
|
0.000000 2.845151 5.690301 -0.012834 -0.009902 -0.042233
|
|
5.690301 2.845151 5.690301 0.012834 0.035309 -0.015987
|
|
0.000000 8.535452 5.690301 -0.013701 0.009902 0.015987
|
|
5.690301 8.535452 5.690301 0.013701 -0.035309 0.042233
|
|
0.000000 0.000000 2.845151 0.001858 -0.012010 0.006785
|
|
5.690301 0.000000 2.845151 -0.001858 -0.046209 0.018622
|
|
0.000000 5.690301 2.845151 0.000177 0.012010 -0.018622
|
|
5.690301 5.690301 2.845151 -0.000177 0.046209 -0.006785
|
|
0.000000 0.000000 8.535452 -0.000177 0.046209 -0.006785
|
|
5.690301 0.000000 8.535452 0.000177 0.012010 -0.018622
|
|
0.000000 5.690301 8.535452 -0.001858 -0.046209 0.018622
|
|
5.690301 5.690301 8.535452 0.001858 -0.012010 0.006785
|
|
|
|
110 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.180061 -0.177447 0.049607
|
|
5.690301 0.000000 0.000000 0.180061 -0.065230 -0.085942
|
|
0.000000 5.690301 0.000000 0.143387 0.177447 0.085942
|
|
5.690301 5.690301 0.000000 -0.143387 0.065230 -0.049607
|
|
0.000000 0.000000 5.690301 -0.143387 0.065230 -0.049607
|
|
5.690301 0.000000 5.690301 0.143387 0.177447 0.085942
|
|
0.000000 5.690301 5.690301 0.180061 -0.065230 -0.085942
|
|
5.690301 5.690301 5.690301 -0.180061 -0.177447 0.049607
|
|
0.000000 2.845151 2.845151 -0.025992 0.027432 -0.080044
|
|
5.690301 2.845151 2.845151 0.025992 -0.063767 -0.162633
|
|
0.000000 8.535452 2.845151 0.065438 -0.027432 0.162633
|
|
5.690301 8.535452 2.845151 -0.065438 0.063767 0.080044
|
|
0.000000 2.845151 8.535452 -0.065438 0.063767 0.080044
|
|
5.690301 2.845151 8.535452 0.065438 -0.027432 0.162633
|
|
0.000000 8.535452 8.535452 0.025992 -0.063767 -0.162633
|
|
5.690301 8.535452 8.535452 -0.025992 0.027432 -0.080044
|
|
2.845151 0.000000 2.845151 0.022175 0.083091 -0.060504
|
|
8.535452 0.000000 2.845151 -0.022175 -0.008339 -0.023830
|
|
2.845151 5.690301 2.845151 0.113374 -0.083091 0.023830
|
|
8.535452 5.690301 2.845151 -0.113374 0.008339 0.060504
|
|
2.845151 0.000000 8.535452 -0.113374 0.008339 0.060504
|
|
8.535452 0.000000 8.535452 0.113374 -0.083091 0.023830
|
|
2.845151 5.690301 8.535452 -0.022175 -0.008339 -0.023830
|
|
8.535452 5.690301 8.535452 0.022175 0.083091 -0.060504
|
|
2.845151 2.845151 0.000000 -0.097403 -0.119557 -0.057099
|
|
8.535452 2.845151 0.000000 0.097403 0.203891 -0.017652
|
|
2.845151 8.535452 0.000000 0.014814 0.119557 0.017652
|
|
8.535452 8.535452 0.000000 -0.014814 -0.203891 0.057099
|
|
2.845151 2.845151 5.690301 -0.014814 -0.203891 0.057099
|
|
8.535452 2.845151 5.690301 0.014814 0.119557 0.017652
|
|
2.845151 8.535452 5.690301 0.097403 0.203891 -0.017652
|
|
8.535452 8.535452 5.690301 -0.097403 -0.119557 -0.057099
|
|
2.845151 2.845151 2.845151 -0.002958 0.045617 0.035419
|
|
8.535452 2.845151 2.845151 0.002958 -0.036403 0.026119
|
|
2.845151 8.535452 2.845151 -0.031414 -0.045617 -0.026119
|
|
8.535452 8.535452 2.845151 0.031414 0.036403 -0.035419
|
|
2.845151 2.845151 8.535452 0.031414 0.036403 -0.035419
|
|
8.535452 2.845151 8.535452 -0.031414 -0.045617 -0.026119
|
|
2.845151 8.535452 8.535452 0.002958 -0.036403 0.026119
|
|
8.535452 8.535452 8.535452 -0.002958 0.045617 0.035419
|
|
2.845151 0.000000 0.000000 0.022035 0.019177 0.009609
|
|
8.535452 0.000000 0.000000 -0.022035 0.042362 -0.000394
|
|
2.845151 5.690301 0.000000 -0.001092 -0.019177 0.000394
|
|
8.535452 5.690301 0.000000 0.001092 -0.042362 -0.009609
|
|
2.845151 0.000000 5.690301 0.001092 -0.042362 -0.009609
|
|
8.535452 0.000000 5.690301 -0.001092 -0.019177 0.000394
|
|
2.845151 5.690301 5.690301 -0.022035 0.042362 -0.000394
|
|
8.535452 5.690301 5.690301 0.022035 0.019177 0.009609
|
|
0.000000 2.845151 0.000000 0.016242 -0.022256 -0.007709
|
|
5.690301 2.845151 0.000000 -0.016242 0.000870 0.026664
|
|
0.000000 8.535452 0.000000 -0.006943 0.022256 -0.026664
|
|
5.690301 8.535452 0.000000 0.006943 -0.000870 0.007709
|
|
0.000000 2.845151 5.690301 0.006943 -0.000870 0.007709
|
|
5.690301 2.845151 5.690301 -0.006943 0.022256 -0.026664
|
|
0.000000 8.535452 5.690301 -0.016242 0.000870 0.026664
|
|
5.690301 8.535452 5.690301 0.016242 -0.022256 -0.007709
|
|
0.000000 0.000000 2.845151 0.036009 0.004750 0.000221
|
|
5.690301 0.000000 2.845151 -0.036009 -0.023706 0.021164
|
|
0.000000 5.690301 2.845151 -0.046012 -0.004750 -0.021164
|
|
5.690301 5.690301 2.845151 0.046012 0.023706 -0.000221
|
|
0.000000 0.000000 8.535452 0.046012 0.023706 -0.000221
|
|
5.690301 0.000000 8.535452 -0.046012 -0.004750 -0.021164
|
|
0.000000 5.690301 8.535452 -0.036009 -0.023706 0.021164
|
|
5.690301 5.690301 8.535452 0.036009 0.004750 0.000221
|
|
|
|
111 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.107806 -0.001466 -0.114073
|
|
5.690301 0.000000 0.000000 -0.107806 -0.106247 0.017121
|
|
0.000000 5.690301 0.000000 0.093005 0.001466 -0.017121
|
|
5.690301 5.690301 0.000000 -0.093005 0.106247 0.114073
|
|
0.000000 0.000000 5.690301 -0.093005 0.106247 0.114073
|
|
5.690301 0.000000 5.690301 0.093005 0.001466 -0.017121
|
|
0.000000 5.690301 5.690301 -0.107806 -0.106247 0.017121
|
|
5.690301 5.690301 5.690301 0.107806 -0.001466 -0.114073
|
|
0.000000 2.845151 2.845151 -0.085463 0.115408 -0.094996
|
|
5.690301 2.845151 2.845151 0.085463 -0.212361 -0.012716
|
|
0.000000 8.535452 2.845151 -0.047092 -0.115408 0.012716
|
|
5.690301 8.535452 2.845151 0.047092 0.212361 0.094996
|
|
0.000000 2.845151 8.535452 0.047092 0.212361 0.094996
|
|
5.690301 2.845151 8.535452 -0.047092 -0.115408 0.012716
|
|
0.000000 8.535452 8.535452 0.085463 -0.212361 -0.012716
|
|
5.690301 8.535452 8.535452 -0.085463 0.115408 -0.094996
|
|
2.845151 0.000000 2.845151 -0.229481 -0.034871 0.107896
|
|
8.535452 0.000000 2.845151 0.229481 -0.073242 -0.092915
|
|
2.845151 5.690301 2.845151 0.098287 0.034871 0.092915
|
|
8.535452 5.690301 2.845151 -0.098287 0.073242 -0.107896
|
|
2.845151 0.000000 8.535452 -0.098287 0.073242 -0.107896
|
|
8.535452 0.000000 8.535452 0.098287 0.034871 0.092915
|
|
2.845151 5.690301 8.535452 0.229481 -0.073242 -0.092915
|
|
8.535452 5.690301 8.535452 -0.229481 -0.034871 0.107896
|
|
2.845151 2.845151 0.000000 0.093531 -0.000090 0.120334
|
|
8.535452 2.845151 0.000000 -0.093531 -0.014891 -0.012221
|
|
2.845151 8.535452 0.000000 -0.011251 0.000090 0.012221
|
|
8.535452 8.535452 0.000000 0.011251 0.014891 -0.120334
|
|
2.845151 2.845151 5.690301 0.011251 0.014891 -0.120334
|
|
8.535452 2.845151 5.690301 -0.011251 0.000090 0.012221
|
|
2.845151 8.535452 5.690301 -0.093531 -0.014891 -0.012221
|
|
8.535452 8.535452 5.690301 0.093531 -0.000090 0.120334
|
|
2.845151 2.845151 2.845151 0.003349 0.010416 -0.011804
|
|
8.535452 2.845151 2.845151 -0.003349 0.014169 0.039118
|
|
2.845151 8.535452 2.845151 0.029919 -0.010416 -0.039118
|
|
8.535452 8.535452 2.845151 -0.029919 -0.014169 0.011804
|
|
2.845151 2.845151 8.535452 -0.029919 -0.014169 0.011804
|
|
8.535452 2.845151 8.535452 0.029919 -0.010416 -0.039118
|
|
2.845151 8.535452 8.535452 -0.003349 0.014169 0.039118
|
|
8.535452 8.535452 8.535452 0.003349 0.010416 -0.011804
|
|
2.845151 0.000000 0.000000 0.031126 0.008792 -0.004514
|
|
8.535452 0.000000 0.000000 -0.031126 0.018522 0.029099
|
|
2.845151 5.690301 0.000000 -0.051990 -0.008792 -0.029099
|
|
8.535452 5.690301 0.000000 0.051990 -0.018522 0.004514
|
|
2.845151 0.000000 5.690301 0.051990 -0.018522 0.004514
|
|
8.535452 0.000000 5.690301 -0.051990 -0.008792 -0.029099
|
|
2.845151 5.690301 5.690301 -0.031126 0.018522 0.029099
|
|
8.535452 5.690301 5.690301 0.031126 0.008792 -0.004514
|
|
0.000000 2.845151 0.000000 -0.020596 -0.039658 0.002926
|
|
5.690301 2.845151 0.000000 0.020596 0.043457 -0.030342
|
|
0.000000 8.535452 0.000000 -0.030326 0.039658 0.030342
|
|
5.690301 8.535452 0.000000 0.030326 -0.043457 -0.002926
|
|
0.000000 2.845151 5.690301 0.030326 -0.043457 -0.002926
|
|
5.690301 2.845151 5.690301 -0.030326 0.039658 0.030342
|
|
0.000000 8.535452 5.690301 0.020596 0.043457 -0.030342
|
|
5.690301 8.535452 5.690301 -0.020596 -0.039658 0.002926
|
|
0.000000 0.000000 2.845151 0.014930 0.000423 0.008533
|
|
5.690301 0.000000 2.845151 -0.014930 0.026993 -0.012332
|
|
0.000000 5.690301 2.845151 0.018683 -0.000423 0.012332
|
|
5.690301 5.690301 2.845151 -0.018683 -0.026993 -0.008533
|
|
0.000000 0.000000 8.535452 -0.018683 -0.026993 -0.008533
|
|
5.690301 0.000000 8.535452 0.018683 -0.000423 0.012332
|
|
0.000000 5.690301 8.535452 -0.014930 0.026993 -0.012332
|
|
5.690301 5.690301 8.535452 0.014930 0.000423 0.008533
|
|
|
|
112 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.086165 0.121377 0.001233
|
|
5.690301 0.000000 0.000000 -0.086165 -0.052185 -0.008782
|
|
0.000000 5.690301 0.000000 0.146565 -0.121377 0.008782
|
|
5.690301 5.690301 0.000000 -0.146565 0.052185 -0.001233
|
|
0.000000 0.000000 5.690301 -0.146565 0.052185 -0.001233
|
|
5.690301 0.000000 5.690301 0.146565 -0.121377 0.008782
|
|
0.000000 5.690301 5.690301 -0.086165 -0.052185 -0.008782
|
|
5.690301 5.690301 5.690301 0.086165 0.121377 0.001233
|
|
0.000000 2.845151 2.845151 0.090821 -0.014036 0.003433
|
|
5.690301 2.845151 2.845151 -0.090821 0.006488 0.065760
|
|
0.000000 8.535452 2.845151 0.199391 0.014036 -0.065760
|
|
5.690301 8.535452 2.845151 -0.199391 -0.006488 -0.003433
|
|
0.000000 2.845151 8.535452 -0.199391 -0.006488 -0.003433
|
|
5.690301 2.845151 8.535452 0.199391 0.014036 -0.065760
|
|
0.000000 8.535452 8.535452 -0.090821 0.006488 0.065760
|
|
5.690301 8.535452 8.535452 0.090821 -0.014036 0.003433
|
|
2.845151 0.000000 2.845151 0.015269 0.151515 0.147528
|
|
8.535452 0.000000 2.845151 -0.015269 0.042945 -0.085201
|
|
2.845151 5.690301 2.845151 -0.005254 -0.151515 0.085201
|
|
8.535452 5.690301 2.845151 0.005254 -0.042945 -0.147528
|
|
2.845151 0.000000 8.535452 0.005254 -0.042945 -0.147528
|
|
8.535452 0.000000 8.535452 -0.005254 -0.151515 0.085201
|
|
2.845151 5.690301 8.535452 -0.015269 0.042945 -0.085201
|
|
8.535452 5.690301 8.535452 0.015269 0.151515 0.147528
|
|
2.845151 2.845151 0.000000 0.117945 -0.061364 -0.242336
|
|
8.535452 2.845151 0.000000 -0.117945 -0.000963 0.047876
|
|
2.845151 8.535452 0.000000 -0.055618 0.061364 -0.047876
|
|
8.535452 8.535452 0.000000 0.055618 0.000963 0.242336
|
|
2.845151 2.845151 5.690301 0.055618 0.000963 0.242336
|
|
8.535452 2.845151 5.690301 -0.055618 0.061364 -0.047876
|
|
2.845151 8.535452 5.690301 -0.117945 -0.000963 0.047876
|
|
8.535452 8.535452 5.690301 0.117945 -0.061364 -0.242336
|
|
2.845151 2.845151 2.845151 -0.023276 0.008615 -0.038281
|
|
8.535452 2.845151 2.845151 0.023276 -0.006701 0.020735
|
|
2.845151 8.535452 2.845151 0.020736 -0.008615 -0.020735
|
|
8.535452 8.535452 2.845151 -0.020736 0.006701 0.038281
|
|
2.845151 2.845151 8.535452 -0.020736 0.006701 0.038281
|
|
8.535452 2.845151 8.535452 0.020736 -0.008615 -0.020735
|
|
2.845151 8.535452 8.535452 0.023276 -0.006701 0.020735
|
|
8.535452 8.535452 8.535452 -0.023276 0.008615 -0.038281
|
|
2.845151 0.000000 0.000000 -0.010505 -0.022538 0.037753
|
|
8.535452 0.000000 0.000000 0.010505 0.004993 -0.035839
|
|
2.845151 5.690301 0.000000 -0.005300 0.022538 0.035839
|
|
8.535452 5.690301 0.000000 0.005300 -0.004993 -0.037753
|
|
2.845151 0.000000 5.690301 0.005300 -0.004993 -0.037753
|
|
8.535452 0.000000 5.690301 -0.005300 0.022538 0.035839
|
|
2.845151 5.690301 5.690301 0.010505 0.004993 -0.035839
|
|
8.535452 5.690301 5.690301 -0.010505 -0.022538 0.037753
|
|
0.000000 2.845151 0.000000 -0.015742 0.010505 0.023386
|
|
5.690301 2.845151 0.000000 0.015742 0.005300 0.025925
|
|
0.000000 8.535452 0.000000 -0.043273 -0.010505 -0.025925
|
|
5.690301 8.535452 0.000000 0.043273 -0.005300 -0.023386
|
|
0.000000 2.845151 5.690301 0.043273 -0.005300 -0.023386
|
|
5.690301 2.845151 5.690301 -0.043273 -0.010505 -0.025925
|
|
0.000000 8.535452 5.690301 0.015742 0.005300 0.025925
|
|
5.690301 8.535452 5.690301 -0.015742 0.010505 0.023386
|
|
0.000000 0.000000 2.845151 -0.029138 -0.046662 0.000000
|
|
5.690301 0.000000 2.845151 0.029138 -0.002650 -0.015805
|
|
0.000000 5.690301 2.845151 -0.044454 0.046662 0.015805
|
|
5.690301 5.690301 2.845151 0.044454 0.002650 0.000000
|
|
0.000000 0.000000 8.535452 0.044454 0.002650 0.000000
|
|
5.690301 0.000000 8.535452 -0.044454 0.046662 0.015805
|
|
0.000000 5.690301 8.535452 0.029138 -0.002650 -0.015805
|
|
5.690301 5.690301 8.535452 -0.029138 -0.046662 0.000000
|
|
|
|
113 f = 3.843745 THz 24.150961 2PiTHz 128.213522 cm-1 15.896456 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.147146 0.105606 -0.007585
|
|
5.690301 0.000000 0.000000 0.147146 -0.163930 0.042494
|
|
0.000000 5.690301 0.000000 -0.022952 -0.105606 -0.042494
|
|
5.690301 5.690301 0.000000 0.022952 0.163930 0.007585
|
|
0.000000 0.000000 5.690301 0.022952 0.163930 0.007585
|
|
5.690301 0.000000 5.690301 -0.022952 -0.105606 -0.042494
|
|
0.000000 5.690301 5.690301 0.147146 -0.163930 0.042494
|
|
5.690301 5.690301 5.690301 -0.147146 0.105606 -0.007585
|
|
0.000000 2.845151 2.845151 0.020945 0.017104 -0.074468
|
|
5.690301 2.845151 2.845151 -0.020945 0.017805 0.016144
|
|
0.000000 8.535452 2.845151 -0.161677 -0.017104 -0.016144
|
|
5.690301 8.535452 2.845151 0.161677 -0.017805 0.074468
|
|
0.000000 2.845151 8.535452 0.161677 -0.017805 0.074468
|
|
5.690301 2.845151 8.535452 -0.161677 -0.017104 -0.016144
|
|
0.000000 8.535452 8.535452 -0.020945 0.017805 0.016144
|
|
5.690301 8.535452 8.535452 0.020945 0.017104 -0.074468
|
|
2.845151 0.000000 2.845151 -0.024688 0.010173 -0.039780
|
|
8.535452 0.000000 2.845151 0.024688 0.192794 0.130319
|
|
2.845151 5.690301 2.845151 -0.025390 -0.010173 -0.130319
|
|
8.535452 5.690301 2.845151 0.025390 -0.192794 0.039780
|
|
2.845151 0.000000 8.535452 0.025390 -0.192794 0.039780
|
|
8.535452 0.000000 8.535452 -0.025390 -0.010173 -0.130319
|
|
2.845151 5.690301 8.535452 0.024688 0.192794 0.130319
|
|
8.535452 5.690301 8.535452 -0.024688 0.010173 -0.039780
|
|
2.845151 2.845151 0.000000 0.180074 -0.107367 -0.031118
|
|
8.535452 2.845151 0.000000 -0.180074 0.016828 -0.171850
|
|
2.845151 8.535452 0.000000 -0.089462 0.107367 0.171850
|
|
8.535452 8.535452 0.000000 0.089462 -0.016828 0.031118
|
|
2.845151 2.845151 5.690301 0.089462 -0.016828 0.031118
|
|
8.535452 2.845151 5.690301 -0.089462 0.107367 0.171850
|
|
2.845151 8.535452 5.690301 -0.180074 0.016828 -0.171850
|
|
8.535452 8.535452 5.690301 0.180074 -0.107367 -0.031118
|
|
2.845151 2.845151 2.845151 -0.027825 0.011321 0.028962
|
|
8.535452 2.845151 2.845151 0.027825 -0.020173 -0.014172
|
|
2.845151 8.535452 2.845151 0.040524 -0.011321 0.014172
|
|
8.535452 8.535452 2.845151 -0.040524 0.020173 -0.028962
|
|
2.845151 2.845151 8.535452 -0.040524 0.020173 -0.028962
|
|
8.535452 2.845151 8.535452 0.040524 -0.011321 0.014172
|
|
2.845151 8.535452 8.535452 0.027825 -0.020173 -0.014172
|
|
8.535452 8.535452 8.535452 -0.027825 0.011321 0.028962
|
|
2.845151 0.000000 0.000000 -0.011578 0.030550 -0.022270
|
|
8.535452 0.000000 0.000000 0.011578 -0.015760 0.013417
|
|
2.845151 5.690301 0.000000 -0.011400 -0.030550 -0.013417
|
|
8.535452 5.690301 0.000000 0.011400 0.015760 0.022270
|
|
2.845151 0.000000 5.690301 0.011400 0.015760 0.022270
|
|
8.535452 0.000000 5.690301 -0.011400 -0.030550 -0.013417
|
|
2.845151 5.690301 5.690301 0.011578 -0.015760 0.013417
|
|
8.535452 5.690301 5.690301 -0.011578 0.030550 -0.022270
|
|
0.000000 2.845151 0.000000 -0.001588 0.011568 0.032084
|
|
5.690301 2.845151 0.000000 0.001588 0.011391 0.019385
|
|
0.000000 8.535452 0.000000 0.044721 -0.011568 -0.019385
|
|
5.690301 8.535452 0.000000 -0.044721 -0.011391 -0.032084
|
|
0.000000 2.845151 5.690301 -0.044721 -0.011391 -0.032084
|
|
5.690301 2.845151 5.690301 0.044721 -0.011568 -0.019385
|
|
0.000000 8.535452 5.690301 0.001588 0.011391 0.019385
|
|
5.690301 8.535452 5.690301 -0.001588 0.011568 0.032084
|
|
0.000000 0.000000 2.845151 0.033590 -0.059909 0.000009
|
|
5.690301 0.000000 2.845151 -0.033590 0.008440 -0.022968
|
|
0.000000 5.690301 2.845151 0.002097 0.059909 0.022968
|
|
5.690301 5.690301 2.845151 -0.002097 -0.008440 -0.000009
|
|
0.000000 0.000000 8.535452 -0.002097 -0.008440 -0.000009
|
|
5.690301 0.000000 8.535452 0.002097 0.059909 0.022968
|
|
0.000000 5.690301 8.535452 -0.033590 0.008440 -0.022968
|
|
5.690301 5.690301 8.535452 0.033590 -0.059909 0.000009
|
|
|
|
114 f = 3.827155 THz 24.046723 2PiTHz 127.660142 cm-1 15.827846 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.005262 -0.227552 0.000988
|
|
5.690301 0.000000 0.000000 0.005262 0.227552 -0.000988
|
|
0.000000 5.690301 0.000000 0.005262 0.227552 -0.000988
|
|
5.690301 5.690301 0.000000 -0.005262 -0.227552 0.000988
|
|
0.000000 0.000000 5.690301 0.005262 0.227552 -0.000988
|
|
5.690301 0.000000 5.690301 -0.005262 -0.227552 0.000988
|
|
0.000000 5.690301 5.690301 -0.005262 -0.227552 0.000988
|
|
5.690301 5.690301 5.690301 0.005262 0.227552 -0.000988
|
|
0.000000 2.845151 2.845151 0.039341 0.074742 -0.234575
|
|
5.690301 2.845151 2.845151 -0.039341 -0.074742 0.234575
|
|
0.000000 8.535452 2.845151 -0.039341 -0.074742 0.234575
|
|
5.690301 8.535452 2.845151 0.039341 0.074742 -0.234575
|
|
0.000000 2.845151 8.535452 -0.039341 -0.074742 0.234575
|
|
5.690301 2.845151 8.535452 0.039341 0.074742 -0.234575
|
|
0.000000 8.535452 8.535452 0.039341 0.074742 -0.234575
|
|
5.690301 8.535452 8.535452 -0.039341 -0.074742 0.234575
|
|
2.845151 0.000000 2.845151 -0.073754 0.026433 0.013246
|
|
8.535452 0.000000 2.845151 0.073754 -0.026433 -0.013246
|
|
2.845151 5.690301 2.845151 0.073754 -0.026433 -0.013246
|
|
8.535452 5.690301 2.845151 -0.073754 0.026433 0.013246
|
|
2.845151 0.000000 8.535452 0.073754 -0.026433 -0.013246
|
|
8.535452 0.000000 8.535452 -0.073754 0.026433 0.013246
|
|
2.845151 5.690301 8.535452 -0.073754 0.026433 0.013246
|
|
8.535452 5.690301 8.535452 0.073754 -0.026433 -0.013246
|
|
2.845151 2.845151 0.000000 0.007023 -0.018507 -0.065774
|
|
8.535452 2.845151 0.000000 -0.007023 0.018507 0.065774
|
|
2.845151 8.535452 0.000000 -0.007023 0.018507 0.065774
|
|
8.535452 8.535452 0.000000 0.007023 -0.018507 -0.065774
|
|
2.845151 2.845151 5.690301 -0.007023 0.018507 0.065774
|
|
8.535452 2.845151 5.690301 0.007023 -0.018507 -0.065774
|
|
2.845151 8.535452 5.690301 0.007023 -0.018507 -0.065774
|
|
8.535452 8.535452 5.690301 -0.007023 0.018507 0.065774
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
115 f = 3.827155 THz 24.046723 2PiTHz 127.660142 cm-1 15.827846 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.044535 -0.050775 -0.069024
|
|
5.690301 0.000000 0.000000 -0.044535 0.050775 0.069024
|
|
0.000000 5.690301 0.000000 -0.044535 0.050775 0.069024
|
|
5.690301 5.690301 0.000000 0.044535 -0.050775 -0.069024
|
|
0.000000 0.000000 5.690301 -0.044535 0.050775 0.069024
|
|
5.690301 0.000000 5.690301 0.044535 -0.050775 -0.069024
|
|
0.000000 5.690301 5.690301 0.044535 -0.050775 -0.069024
|
|
5.690301 5.690301 5.690301 -0.044535 0.050775 0.069024
|
|
0.000000 2.845151 2.845151 -0.070726 0.061178 0.031132
|
|
5.690301 2.845151 2.845151 0.070726 -0.061178 -0.031132
|
|
0.000000 8.535452 2.845151 0.070726 -0.061178 -0.031132
|
|
5.690301 8.535452 2.845151 -0.070726 0.061178 0.031132
|
|
0.000000 2.845151 8.535452 0.070726 -0.061178 -0.031132
|
|
5.690301 2.845151 8.535452 -0.070726 0.061178 0.031132
|
|
0.000000 8.535452 8.535452 -0.070726 0.061178 0.031132
|
|
5.690301 8.535452 8.535452 0.070726 -0.061178 -0.031132
|
|
2.845151 0.000000 2.845151 -0.130202 -0.046083 -0.158756
|
|
8.535452 0.000000 2.845151 0.130202 0.046083 0.158756
|
|
2.845151 5.690301 2.845151 0.130202 0.046083 0.158756
|
|
8.535452 5.690301 2.845151 -0.130202 -0.046083 -0.158756
|
|
2.845151 0.000000 8.535452 0.130202 0.046083 0.158756
|
|
8.535452 0.000000 8.535452 -0.130202 -0.046083 -0.158756
|
|
2.845151 5.690301 8.535452 -0.130202 -0.046083 -0.158756
|
|
8.535452 5.690301 8.535452 0.130202 0.046083 0.158756
|
|
2.845151 2.845151 0.000000 -0.081907 0.203291 0.116809
|
|
8.535452 2.845151 0.000000 0.081907 -0.203291 -0.116809
|
|
2.845151 8.535452 0.000000 0.081907 -0.203291 -0.116809
|
|
8.535452 8.535452 0.000000 -0.081907 0.203291 0.116809
|
|
2.845151 2.845151 5.690301 0.081907 -0.203291 -0.116809
|
|
8.535452 2.845151 5.690301 -0.081907 0.203291 0.116809
|
|
2.845151 8.535452 5.690301 -0.081907 0.203291 0.116809
|
|
8.535452 8.535452 5.690301 0.081907 -0.203291 -0.116809
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
116 f = 3.827155 THz 24.046723 2PiTHz 127.660142 cm-1 15.827846 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.044776 -0.052049 -0.214805
|
|
5.690301 0.000000 0.000000 0.044776 0.052049 0.214805
|
|
0.000000 5.690301 0.000000 0.044776 0.052049 0.214805
|
|
5.690301 5.690301 0.000000 -0.044776 -0.052049 -0.214805
|
|
0.000000 0.000000 5.690301 0.044776 0.052049 0.214805
|
|
5.690301 0.000000 5.690301 -0.044776 -0.052049 -0.214805
|
|
0.000000 5.690301 5.690301 -0.044776 -0.052049 -0.214805
|
|
5.690301 5.690301 5.690301 0.044776 0.052049 0.214805
|
|
0.000000 2.845151 2.845151 -0.079858 -0.227061 -0.018718
|
|
5.690301 2.845151 2.845151 0.079858 0.227061 0.018718
|
|
0.000000 8.535452 2.845151 0.079858 0.227061 0.018718
|
|
5.690301 8.535452 2.845151 -0.079858 -0.227061 -0.018718
|
|
0.000000 2.845151 8.535452 0.079858 0.227061 0.018718
|
|
5.690301 2.845151 8.535452 -0.079858 -0.227061 -0.018718
|
|
0.000000 8.535452 8.535452 -0.079858 -0.227061 -0.018718
|
|
5.690301 8.535452 8.535452 0.079858 0.227061 0.018718
|
|
2.845151 0.000000 2.845151 0.012256 0.111834 -0.028194
|
|
8.535452 0.000000 2.845151 -0.012256 -0.111834 0.028194
|
|
2.845151 5.690301 2.845151 -0.012256 -0.111834 0.028194
|
|
8.535452 5.690301 2.845151 0.012256 0.111834 -0.028194
|
|
2.845151 0.000000 8.535452 -0.012256 -0.111834 0.028194
|
|
8.535452 0.000000 8.535452 0.012256 0.111834 -0.028194
|
|
2.845151 5.690301 8.535452 0.012256 0.111834 -0.028194
|
|
8.535452 5.690301 8.535452 -0.012256 -0.111834 0.028194
|
|
2.845151 2.845151 0.000000 -0.033330 -0.016582 -0.031976
|
|
8.535452 2.845151 0.000000 0.033330 0.016582 0.031976
|
|
2.845151 8.535452 0.000000 0.033330 0.016582 0.031976
|
|
8.535452 8.535452 0.000000 -0.033330 -0.016582 -0.031976
|
|
2.845151 2.845151 5.690301 0.033330 0.016582 0.031976
|
|
8.535452 2.845151 5.690301 -0.033330 -0.016582 -0.031976
|
|
2.845151 8.535452 5.690301 -0.033330 -0.016582 -0.031976
|
|
8.535452 8.535452 5.690301 0.033330 0.016582 0.031976
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
117 f = 3.827155 THz 24.046723 2PiTHz 127.660142 cm-1 15.827846 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.135529 0.072441 0.035545
|
|
5.690301 0.000000 0.000000 0.135529 -0.072441 -0.035545
|
|
0.000000 5.690301 0.000000 0.135529 -0.072441 -0.035545
|
|
5.690301 5.690301 0.000000 -0.135529 0.072441 0.035545
|
|
0.000000 0.000000 5.690301 0.135529 -0.072441 -0.035545
|
|
5.690301 0.000000 5.690301 -0.135529 0.072441 0.035545
|
|
0.000000 5.690301 5.690301 -0.135529 0.072441 0.035545
|
|
5.690301 5.690301 5.690301 0.135529 -0.072441 -0.035545
|
|
0.000000 2.845151 2.845151 0.085616 -0.021370 -0.062134
|
|
5.690301 2.845151 2.845151 -0.085616 0.021370 0.062134
|
|
0.000000 8.535452 2.845151 -0.085616 0.021370 0.062134
|
|
5.690301 8.535452 2.845151 0.085616 -0.021370 -0.062134
|
|
0.000000 2.845151 8.535452 -0.085616 0.021370 0.062134
|
|
5.690301 2.845151 8.535452 0.085616 -0.021370 -0.062134
|
|
0.000000 8.535452 8.535452 0.085616 -0.021370 -0.062134
|
|
5.690301 8.535452 8.535452 -0.085616 0.021370 0.062134
|
|
2.845151 0.000000 2.845151 0.056915 0.016626 -0.221404
|
|
8.535452 0.000000 2.845151 -0.056915 -0.016626 0.221404
|
|
2.845151 5.690301 2.845151 -0.056915 -0.016626 0.221404
|
|
8.535452 5.690301 2.845151 0.056915 0.016626 -0.221404
|
|
2.845151 0.000000 8.535452 -0.056915 -0.016626 0.221404
|
|
8.535452 0.000000 8.535452 0.056915 0.016626 -0.221404
|
|
2.845151 5.690301 8.535452 0.056915 0.016626 -0.221404
|
|
8.535452 5.690301 8.535452 -0.056915 -0.016626 0.221404
|
|
2.845151 2.845151 0.000000 0.134575 0.085874 -0.102242
|
|
8.535452 2.845151 0.000000 -0.134575 -0.085874 0.102242
|
|
2.845151 8.535452 0.000000 -0.134575 -0.085874 0.102242
|
|
8.535452 8.535452 0.000000 0.134575 0.085874 -0.102242
|
|
2.845151 2.845151 5.690301 -0.134575 -0.085874 0.102242
|
|
8.535452 2.845151 5.690301 0.134575 0.085874 -0.102242
|
|
2.845151 8.535452 5.690301 0.134575 0.085874 -0.102242
|
|
8.535452 8.535452 5.690301 -0.134575 -0.085874 0.102242
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
118 f = 3.827155 THz 24.046723 2PiTHz 127.660142 cm-1 15.827846 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.142510 0.071335 -0.122744
|
|
5.690301 0.000000 0.000000 0.142510 -0.071335 0.122744
|
|
0.000000 5.690301 0.000000 0.142510 -0.071335 0.122744
|
|
5.690301 5.690301 0.000000 -0.142510 0.071335 -0.122744
|
|
0.000000 0.000000 5.690301 0.142510 -0.071335 0.122744
|
|
5.690301 0.000000 5.690301 -0.142510 0.071335 -0.122744
|
|
0.000000 5.690301 5.690301 -0.142510 0.071335 -0.122744
|
|
5.690301 5.690301 5.690301 0.142510 -0.071335 0.122744
|
|
0.000000 2.845151 2.845151 0.052196 0.096795 0.060097
|
|
5.690301 2.845151 2.845151 -0.052196 -0.096795 -0.060097
|
|
0.000000 8.535452 2.845151 -0.052196 -0.096795 -0.060097
|
|
5.690301 8.535452 2.845151 0.052196 0.096795 0.060097
|
|
0.000000 2.845151 8.535452 -0.052196 -0.096795 -0.060097
|
|
5.690301 2.845151 8.535452 0.052196 0.096795 0.060097
|
|
0.000000 8.535452 8.535452 0.052196 0.096795 0.060097
|
|
5.690301 8.535452 8.535452 -0.052196 -0.096795 -0.060097
|
|
2.845151 0.000000 2.845151 -0.219539 -0.019347 -0.004551
|
|
8.535452 0.000000 2.845151 0.219539 0.019347 0.004551
|
|
2.845151 5.690301 2.845151 0.219539 0.019347 0.004551
|
|
8.535452 5.690301 2.845151 -0.219539 -0.019347 -0.004551
|
|
2.845151 0.000000 8.535452 0.219539 0.019347 0.004551
|
|
8.535452 0.000000 8.535452 -0.219539 -0.019347 -0.004551
|
|
2.845151 5.690301 8.535452 -0.219539 -0.019347 -0.004551
|
|
8.535452 5.690301 8.535452 0.219539 0.019347 0.004551
|
|
2.845151 2.845151 0.000000 0.011237 -0.137959 -0.032849
|
|
8.535452 2.845151 0.000000 -0.011237 0.137959 0.032849
|
|
2.845151 8.535452 0.000000 -0.011237 0.137959 0.032849
|
|
8.535452 8.535452 0.000000 0.011237 -0.137959 -0.032849
|
|
2.845151 2.845151 5.690301 -0.011237 0.137959 0.032849
|
|
8.535452 2.845151 5.690301 0.011237 -0.137959 -0.032849
|
|
2.845151 8.535452 5.690301 0.011237 -0.137959 -0.032849
|
|
8.535452 8.535452 5.690301 -0.011237 0.137959 0.032849
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
119 f = 3.827155 THz 24.046723 2PiTHz 127.660142 cm-1 15.827846 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.159988 0.097717 -0.028721
|
|
5.690301 0.000000 0.000000 -0.159988 -0.097717 0.028721
|
|
0.000000 5.690301 0.000000 -0.159988 -0.097717 0.028721
|
|
5.690301 5.690301 0.000000 0.159988 0.097717 -0.028721
|
|
0.000000 0.000000 5.690301 -0.159988 -0.097717 0.028721
|
|
5.690301 0.000000 5.690301 0.159988 0.097717 -0.028721
|
|
0.000000 5.690301 5.690301 0.159988 0.097717 -0.028721
|
|
5.690301 5.690301 5.690301 -0.159988 -0.097717 0.028721
|
|
0.000000 2.845151 2.845151 -0.037731 0.061628 0.002103
|
|
5.690301 2.845151 2.845151 0.037731 -0.061628 -0.002103
|
|
0.000000 8.535452 2.845151 0.037731 -0.061628 -0.002103
|
|
5.690301 8.535452 2.845151 -0.037731 0.061628 0.002103
|
|
0.000000 2.845151 8.535452 0.037731 -0.061628 -0.002103
|
|
5.690301 2.845151 8.535452 -0.037731 0.061628 0.002103
|
|
0.000000 8.535452 8.535452 -0.037731 0.061628 0.002103
|
|
5.690301 8.535452 8.535452 0.037731 -0.061628 -0.002103
|
|
2.845151 0.000000 2.845151 -0.090349 0.180532 0.061060
|
|
8.535452 0.000000 2.845151 0.090349 -0.180532 -0.061060
|
|
2.845151 5.690301 2.845151 0.090349 -0.180532 -0.061060
|
|
8.535452 5.690301 2.845151 -0.090349 0.180532 0.061060
|
|
2.845151 0.000000 8.535452 0.090349 -0.180532 -0.061060
|
|
8.535452 0.000000 8.535452 -0.090349 0.180532 0.061060
|
|
2.845151 5.690301 8.535452 -0.090349 0.180532 0.061060
|
|
8.535452 5.690301 8.535452 0.090349 -0.180532 -0.061060
|
|
2.845151 2.845151 0.000000 0.095614 0.098928 -0.142801
|
|
8.535452 2.845151 0.000000 -0.095614 -0.098928 0.142801
|
|
2.845151 8.535452 0.000000 -0.095614 -0.098928 0.142801
|
|
8.535452 8.535452 0.000000 0.095614 0.098928 -0.142801
|
|
2.845151 2.845151 5.690301 -0.095614 -0.098928 0.142801
|
|
8.535452 2.845151 5.690301 0.095614 0.098928 -0.142801
|
|
2.845151 8.535452 5.690301 0.095614 0.098928 -0.142801
|
|
8.535452 8.535452 5.690301 -0.095614 -0.098928 0.142801
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
120 f = 3.827155 THz 24.046723 2PiTHz 127.660142 cm-1 15.827846 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.032693 -0.079781 0.063245
|
|
5.690301 0.000000 0.000000 0.032693 0.079781 -0.063245
|
|
0.000000 5.690301 0.000000 0.032693 0.079781 -0.063245
|
|
5.690301 5.690301 0.000000 -0.032693 -0.079781 0.063245
|
|
0.000000 0.000000 5.690301 0.032693 0.079781 -0.063245
|
|
5.690301 0.000000 5.690301 -0.032693 -0.079781 0.063245
|
|
0.000000 5.690301 5.690301 -0.032693 -0.079781 0.063245
|
|
5.690301 5.690301 5.690301 0.032693 0.079781 -0.063245
|
|
0.000000 2.845151 2.845151 0.074737 0.034237 0.139472
|
|
5.690301 2.845151 2.845151 -0.074737 -0.034237 -0.139472
|
|
0.000000 8.535452 2.845151 -0.074737 -0.034237 -0.139472
|
|
5.690301 8.535452 2.845151 0.074737 0.034237 0.139472
|
|
0.000000 2.845151 8.535452 -0.074737 -0.034237 -0.139472
|
|
5.690301 2.845151 8.535452 0.074737 0.034237 0.139472
|
|
0.000000 8.535452 8.535452 0.074737 0.034237 0.139472
|
|
5.690301 8.535452 8.535452 -0.074737 -0.034237 -0.139472
|
|
2.845151 0.000000 2.845151 0.029008 0.091713 -0.046275
|
|
8.535452 0.000000 2.845151 -0.029008 -0.091713 0.046275
|
|
2.845151 5.690301 2.845151 -0.029008 -0.091713 0.046275
|
|
8.535452 5.690301 2.845151 0.029008 0.091713 -0.046275
|
|
2.845151 0.000000 8.535452 -0.029008 -0.091713 0.046275
|
|
8.535452 0.000000 8.535452 0.029008 0.091713 -0.046275
|
|
2.845151 5.690301 8.535452 0.029008 0.091713 -0.046275
|
|
8.535452 5.690301 8.535452 -0.029008 -0.091713 0.046275
|
|
2.845151 2.845151 0.000000 -0.219254 0.013581 -0.166449
|
|
8.535452 2.845151 0.000000 0.219254 -0.013581 0.166449
|
|
2.845151 8.535452 0.000000 0.219254 -0.013581 0.166449
|
|
8.535452 8.535452 0.000000 -0.219254 0.013581 -0.166449
|
|
2.845151 2.845151 5.690301 0.219254 -0.013581 0.166449
|
|
8.535452 2.845151 5.690301 -0.219254 0.013581 -0.166449
|
|
2.845151 8.535452 5.690301 -0.219254 0.013581 -0.166449
|
|
8.535452 8.535452 5.690301 0.219254 -0.013581 0.166449
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
121 f = 3.827155 THz 24.046723 2PiTHz 127.660142 cm-1 15.827846 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.118216 -0.004021 0.106172
|
|
5.690301 0.000000 0.000000 0.118216 0.004021 -0.106172
|
|
0.000000 5.690301 0.000000 0.118216 0.004021 -0.106172
|
|
5.690301 5.690301 0.000000 -0.118216 -0.004021 0.106172
|
|
0.000000 0.000000 5.690301 0.118216 0.004021 -0.106172
|
|
5.690301 0.000000 5.690301 -0.118216 -0.004021 0.106172
|
|
0.000000 5.690301 5.690301 -0.118216 -0.004021 0.106172
|
|
5.690301 5.690301 5.690301 0.118216 0.004021 -0.106172
|
|
0.000000 2.845151 2.845151 -0.230960 0.087472 -0.007681
|
|
5.690301 2.845151 2.845151 0.230960 -0.087472 0.007681
|
|
0.000000 8.535452 2.845151 0.230960 -0.087472 0.007681
|
|
5.690301 8.535452 2.845151 -0.230960 0.087472 -0.007681
|
|
0.000000 2.845151 8.535452 0.230960 -0.087472 0.007681
|
|
5.690301 2.845151 8.535452 -0.230960 0.087472 -0.007681
|
|
0.000000 8.535452 8.535452 -0.230960 0.087472 -0.007681
|
|
5.690301 8.535452 8.535452 0.230960 -0.087472 0.007681
|
|
2.845151 0.000000 2.845151 0.018700 0.162328 -0.047432
|
|
8.535452 0.000000 2.845151 -0.018700 -0.162328 0.047432
|
|
2.845151 5.690301 2.845151 -0.018700 -0.162328 0.047432
|
|
8.535452 5.690301 2.845151 0.018700 0.162328 -0.047432
|
|
2.845151 0.000000 8.535452 -0.018700 -0.162328 0.047432
|
|
8.535452 0.000000 8.535452 0.018700 0.162328 -0.047432
|
|
2.845151 5.690301 8.535452 0.018700 0.162328 -0.047432
|
|
8.535452 5.690301 8.535452 -0.018700 -0.162328 0.047432
|
|
2.845151 2.845151 0.000000 0.003660 -0.070784 0.068632
|
|
8.535452 2.845151 0.000000 -0.003660 0.070784 -0.068632
|
|
2.845151 8.535452 0.000000 -0.003660 0.070784 -0.068632
|
|
8.535452 8.535452 0.000000 0.003660 -0.070784 0.068632
|
|
2.845151 2.845151 5.690301 -0.003660 0.070784 -0.068632
|
|
8.535452 2.845151 5.690301 0.003660 -0.070784 0.068632
|
|
2.845151 8.535452 5.690301 0.003660 -0.070784 0.068632
|
|
8.535452 8.535452 5.690301 -0.003660 0.070784 -0.068632
|
|
2.845151 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
|
|
122 f = 3.674707 THz 23.088862 2PiTHz 122.575014 cm-1 15.197370 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.007127 -0.005047 0.000413
|
|
5.690301 0.000000 0.000000 0.007127 -0.005047 0.000413
|
|
0.000000 5.690301 0.000000 -0.007127 0.005047 0.000413
|
|
5.690301 5.690301 0.000000 0.007127 0.005047 0.000413
|
|
0.000000 0.000000 5.690301 -0.007127 -0.005047 -0.000413
|
|
5.690301 0.000000 5.690301 0.007127 -0.005047 -0.000413
|
|
0.000000 5.690301 5.690301 -0.007127 0.005047 -0.000413
|
|
5.690301 5.690301 5.690301 0.007127 0.005047 -0.000413
|
|
0.000000 2.845151 2.845151 -0.007127 -0.001937 0.151619
|
|
5.690301 2.845151 2.845151 0.007127 -0.001937 0.151619
|
|
0.000000 8.535452 2.845151 -0.007127 0.001937 0.151619
|
|
5.690301 8.535452 2.845151 0.007127 0.001937 0.151619
|
|
0.000000 2.845151 8.535452 -0.007127 -0.001937 -0.151619
|
|
5.690301 2.845151 8.535452 0.007127 -0.001937 -0.151619
|
|
0.000000 8.535452 8.535452 -0.007127 0.001937 -0.151619
|
|
5.690301 8.535452 8.535452 0.007127 0.001937 -0.151619
|
|
2.845151 0.000000 2.845151 0.000905 -0.005047 0.151619
|
|
8.535452 0.000000 2.845151 -0.000905 -0.005047 0.151619
|
|
2.845151 5.690301 2.845151 0.000905 0.005047 0.151619
|
|
8.535452 5.690301 2.845151 -0.000905 0.005047 0.151619
|
|
2.845151 0.000000 8.535452 0.000905 -0.005047 -0.151619
|
|
8.535452 0.000000 8.535452 -0.000905 -0.005047 -0.151619
|
|
2.845151 5.690301 8.535452 0.000905 0.005047 -0.151619
|
|
8.535452 5.690301 8.535452 -0.000905 0.005047 -0.151619
|
|
2.845151 2.845151 0.000000 0.000905 -0.001937 0.000413
|
|
8.535452 2.845151 0.000000 -0.000905 -0.001937 0.000413
|
|
2.845151 8.535452 0.000000 0.000905 0.001937 0.000413
|
|
8.535452 8.535452 0.000000 -0.000905 0.001937 0.000413
|
|
2.845151 2.845151 5.690301 0.000905 -0.001937 -0.000413
|
|
8.535452 2.845151 5.690301 -0.000905 -0.001937 -0.000413
|
|
2.845151 8.535452 5.690301 0.000905 0.001937 -0.000413
|
|
8.535452 8.535452 5.690301 -0.000905 0.001937 -0.000413
|
|
2.845151 2.845151 2.845151 0.001183 -0.002533 0.198222
|
|
8.535452 2.845151 2.845151 -0.001183 -0.002533 0.198222
|
|
2.845151 8.535452 2.845151 0.001183 0.002533 0.198222
|
|
8.535452 8.535452 2.845151 -0.001183 0.002533 0.198222
|
|
2.845151 2.845151 8.535452 0.001183 -0.002533 -0.198222
|
|
8.535452 2.845151 8.535452 -0.001183 -0.002533 -0.198222
|
|
2.845151 8.535452 8.535452 0.001183 0.002533 -0.198222
|
|
8.535452 8.535452 8.535452 -0.001183 0.002533 -0.198222
|
|
2.845151 0.000000 0.000000 0.001183 -0.006599 0.000541
|
|
8.535452 0.000000 0.000000 -0.001183 -0.006599 0.000541
|
|
2.845151 5.690301 0.000000 0.001183 0.006599 0.000541
|
|
8.535452 5.690301 0.000000 -0.001183 0.006599 0.000541
|
|
2.845151 0.000000 5.690301 0.001183 -0.006599 -0.000541
|
|
8.535452 0.000000 5.690301 -0.001183 -0.006599 -0.000541
|
|
2.845151 5.690301 5.690301 0.001183 0.006599 -0.000541
|
|
8.535452 5.690301 5.690301 -0.001183 0.006599 -0.000541
|
|
0.000000 2.845151 0.000000 -0.009318 -0.002533 0.000541
|
|
5.690301 2.845151 0.000000 0.009318 -0.002533 0.000541
|
|
0.000000 8.535452 0.000000 -0.009318 0.002533 0.000541
|
|
5.690301 8.535452 0.000000 0.009318 0.002533 0.000541
|
|
0.000000 2.845151 5.690301 -0.009318 -0.002533 -0.000541
|
|
5.690301 2.845151 5.690301 0.009318 -0.002533 -0.000541
|
|
0.000000 8.535452 5.690301 -0.009318 0.002533 -0.000541
|
|
5.690301 8.535452 5.690301 0.009318 0.002533 -0.000541
|
|
0.000000 0.000000 2.845151 -0.009318 -0.006599 0.198222
|
|
5.690301 0.000000 2.845151 0.009318 -0.006599 0.198222
|
|
0.000000 5.690301 2.845151 -0.009318 0.006599 0.198222
|
|
5.690301 5.690301 2.845151 0.009318 0.006599 0.198222
|
|
0.000000 0.000000 8.535452 -0.009318 -0.006599 -0.198222
|
|
5.690301 0.000000 8.535452 0.009318 -0.006599 -0.198222
|
|
0.000000 5.690301 8.535452 -0.009318 0.006599 -0.198222
|
|
5.690301 5.690301 8.535452 0.009318 0.006599 -0.198222
|
|
|
|
123 f = 3.674707 THz 23.088862 2PiTHz 122.575014 cm-1 15.197370 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.114069 -0.015309 -0.096624
|
|
5.690301 0.000000 0.000000 -0.114069 -0.015309 -0.096624
|
|
0.000000 5.690301 0.000000 0.114069 0.015309 -0.096624
|
|
5.690301 5.690301 0.000000 -0.114069 0.015309 -0.096624
|
|
0.000000 0.000000 5.690301 0.114069 -0.015309 0.096624
|
|
5.690301 0.000000 5.690301 -0.114069 -0.015309 0.096624
|
|
0.000000 5.690301 5.690301 0.114069 0.015309 0.096624
|
|
5.690301 5.690301 5.690301 -0.114069 0.015309 0.096624
|
|
0.000000 2.845151 2.845151 0.114069 -0.015515 0.005007
|
|
5.690301 2.845151 2.845151 -0.114069 -0.015515 0.005007
|
|
0.000000 8.535452 2.845151 0.114069 0.015515 0.005007
|
|
5.690301 8.535452 2.845151 -0.114069 0.015515 0.005007
|
|
0.000000 2.845151 8.535452 0.114069 -0.015515 -0.005007
|
|
5.690301 2.845151 8.535452 -0.114069 -0.015515 -0.005007
|
|
0.000000 8.535452 8.535452 0.114069 0.015515 -0.005007
|
|
5.690301 8.535452 8.535452 -0.114069 0.015515 -0.005007
|
|
2.845151 0.000000 2.845151 -0.014883 -0.015309 0.005007
|
|
8.535452 0.000000 2.845151 0.014883 -0.015309 0.005007
|
|
2.845151 5.690301 2.845151 -0.014883 0.015309 0.005007
|
|
8.535452 5.690301 2.845151 0.014883 0.015309 0.005007
|
|
2.845151 0.000000 8.535452 -0.014883 -0.015309 -0.005007
|
|
8.535452 0.000000 8.535452 0.014883 -0.015309 -0.005007
|
|
2.845151 5.690301 8.535452 -0.014883 0.015309 -0.005007
|
|
8.535452 5.690301 8.535452 0.014883 0.015309 -0.005007
|
|
2.845151 2.845151 0.000000 -0.014883 -0.015515 -0.096624
|
|
8.535452 2.845151 0.000000 0.014883 -0.015515 -0.096624
|
|
2.845151 8.535452 0.000000 -0.014883 0.015515 -0.096624
|
|
8.535452 8.535452 0.000000 0.014883 0.015515 -0.096624
|
|
2.845151 2.845151 5.690301 -0.014883 -0.015515 0.096624
|
|
8.535452 2.845151 5.690301 0.014883 -0.015515 0.096624
|
|
2.845151 8.535452 5.690301 -0.014883 0.015515 0.096624
|
|
8.535452 8.535452 5.690301 0.014883 0.015515 0.096624
|
|
2.845151 2.845151 2.845151 -0.019457 -0.020284 0.006545
|
|
8.535452 2.845151 2.845151 0.019457 -0.020284 0.006545
|
|
2.845151 8.535452 2.845151 -0.019457 0.020284 0.006545
|
|
8.535452 8.535452 2.845151 0.019457 0.020284 0.006545
|
|
2.845151 2.845151 8.535452 -0.019457 -0.020284 -0.006545
|
|
8.535452 2.845151 8.535452 0.019457 -0.020284 -0.006545
|
|
2.845151 8.535452 8.535452 -0.019457 0.020284 -0.006545
|
|
8.535452 8.535452 8.535452 0.019457 0.020284 -0.006545
|
|
2.845151 0.000000 0.000000 -0.019457 -0.020014 -0.126323
|
|
8.535452 0.000000 0.000000 0.019457 -0.020014 -0.126323
|
|
2.845151 5.690301 0.000000 -0.019457 0.020014 -0.126323
|
|
8.535452 5.690301 0.000000 0.019457 0.020014 -0.126323
|
|
2.845151 0.000000 5.690301 -0.019457 -0.020014 0.126323
|
|
8.535452 0.000000 5.690301 0.019457 -0.020014 0.126323
|
|
2.845151 5.690301 5.690301 -0.019457 0.020014 0.126323
|
|
8.535452 5.690301 5.690301 0.019457 0.020014 0.126323
|
|
0.000000 2.845151 0.000000 0.149130 -0.020284 -0.126323
|
|
5.690301 2.845151 0.000000 -0.149130 -0.020284 -0.126323
|
|
0.000000 8.535452 0.000000 0.149130 0.020284 -0.126323
|
|
5.690301 8.535452 0.000000 -0.149130 0.020284 -0.126323
|
|
0.000000 2.845151 5.690301 0.149130 -0.020284 0.126323
|
|
5.690301 2.845151 5.690301 -0.149130 -0.020284 0.126323
|
|
0.000000 8.535452 5.690301 0.149130 0.020284 0.126323
|
|
5.690301 8.535452 5.690301 -0.149130 0.020284 0.126323
|
|
0.000000 0.000000 2.845151 0.149130 -0.020014 0.006545
|
|
5.690301 0.000000 2.845151 -0.149130 -0.020014 0.006545
|
|
0.000000 5.690301 2.845151 0.149130 0.020014 0.006545
|
|
5.690301 5.690301 2.845151 -0.149130 0.020014 0.006545
|
|
0.000000 0.000000 8.535452 0.149130 -0.020014 -0.006545
|
|
5.690301 0.000000 8.535452 -0.149130 -0.020014 -0.006545
|
|
0.000000 5.690301 8.535452 0.149130 0.020014 -0.006545
|
|
5.690301 5.690301 8.535452 -0.149130 0.020014 -0.006545
|
|
|
|
124 f = 3.674707 THz 23.088862 2PiTHz 122.575014 cm-1 15.197370 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000101 0.075195 -0.036840
|
|
5.690301 0.000000 0.000000 -0.000101 0.075195 -0.036840
|
|
0.000000 5.690301 0.000000 0.000101 -0.075195 -0.036840
|
|
5.690301 5.690301 0.000000 -0.000101 -0.075195 -0.036840
|
|
0.000000 0.000000 5.690301 0.000101 0.075195 0.036840
|
|
5.690301 0.000000 5.690301 -0.000101 0.075195 0.036840
|
|
0.000000 5.690301 5.690301 0.000101 -0.075195 0.036840
|
|
5.690301 5.690301 5.690301 -0.000101 -0.075195 0.036840
|
|
0.000000 2.845151 2.845151 0.000101 0.120836 0.003926
|
|
5.690301 2.845151 2.845151 -0.000101 0.120836 0.003926
|
|
0.000000 8.535452 2.845151 0.000101 -0.120836 0.003926
|
|
5.690301 8.535452 2.845151 -0.000101 -0.120836 0.003926
|
|
0.000000 2.845151 8.535452 0.000101 0.120836 -0.003926
|
|
5.690301 2.845151 8.535452 -0.000101 0.120836 -0.003926
|
|
0.000000 8.535452 8.535452 0.000101 -0.120836 -0.003926
|
|
5.690301 8.535452 8.535452 -0.000101 -0.120836 -0.003926
|
|
2.845151 0.000000 2.845151 0.037962 0.075195 0.003926
|
|
8.535452 0.000000 2.845151 -0.037962 0.075195 0.003926
|
|
2.845151 5.690301 2.845151 0.037962 -0.075195 0.003926
|
|
8.535452 5.690301 2.845151 -0.037962 -0.075195 0.003926
|
|
2.845151 0.000000 8.535452 0.037962 0.075195 -0.003926
|
|
8.535452 0.000000 8.535452 -0.037962 0.075195 -0.003926
|
|
2.845151 5.690301 8.535452 0.037962 -0.075195 -0.003926
|
|
8.535452 5.690301 8.535452 -0.037962 -0.075195 -0.003926
|
|
2.845151 2.845151 0.000000 0.037962 0.120836 -0.036840
|
|
8.535452 2.845151 0.000000 -0.037962 0.120836 -0.036840
|
|
2.845151 8.535452 0.000000 0.037962 -0.120836 -0.036840
|
|
8.535452 8.535452 0.000000 -0.037962 -0.120836 -0.036840
|
|
2.845151 2.845151 5.690301 0.037962 0.120836 0.036840
|
|
8.535452 2.845151 5.690301 -0.037962 0.120836 0.036840
|
|
2.845151 8.535452 5.690301 0.037962 -0.120836 0.036840
|
|
8.535452 8.535452 5.690301 -0.037962 -0.120836 0.036840
|
|
2.845151 2.845151 2.845151 0.049630 0.157978 0.005133
|
|
8.535452 2.845151 2.845151 -0.049630 0.157978 0.005133
|
|
2.845151 8.535452 2.845151 0.049630 -0.157978 0.005133
|
|
8.535452 8.535452 2.845151 -0.049630 -0.157978 0.005133
|
|
2.845151 2.845151 8.535452 0.049630 0.157978 -0.005133
|
|
8.535452 2.845151 8.535452 -0.049630 0.157978 -0.005133
|
|
2.845151 8.535452 8.535452 0.049630 -0.157978 -0.005133
|
|
8.535452 8.535452 8.535452 -0.049630 -0.157978 -0.005133
|
|
2.845151 0.000000 0.000000 0.049630 0.098307 -0.048164
|
|
8.535452 0.000000 0.000000 -0.049630 0.098307 -0.048164
|
|
2.845151 5.690301 0.000000 0.049630 -0.098307 -0.048164
|
|
8.535452 5.690301 0.000000 -0.049630 -0.098307 -0.048164
|
|
2.845151 0.000000 5.690301 0.049630 0.098307 0.048164
|
|
8.535452 0.000000 5.690301 -0.049630 0.098307 0.048164
|
|
2.845151 5.690301 5.690301 0.049630 -0.098307 0.048164
|
|
8.535452 5.690301 5.690301 -0.049630 -0.098307 0.048164
|
|
0.000000 2.845151 0.000000 0.000132 0.157978 -0.048164
|
|
5.690301 2.845151 0.000000 -0.000132 0.157978 -0.048164
|
|
0.000000 8.535452 0.000000 0.000132 -0.157978 -0.048164
|
|
5.690301 8.535452 0.000000 -0.000132 -0.157978 -0.048164
|
|
0.000000 2.845151 5.690301 0.000132 0.157978 0.048164
|
|
5.690301 2.845151 5.690301 -0.000132 0.157978 0.048164
|
|
0.000000 8.535452 5.690301 0.000132 -0.157978 0.048164
|
|
5.690301 8.535452 5.690301 -0.000132 -0.157978 0.048164
|
|
0.000000 0.000000 2.845151 0.000132 0.098307 0.005133
|
|
5.690301 0.000000 2.845151 -0.000132 0.098307 0.005133
|
|
0.000000 5.690301 2.845151 0.000132 -0.098307 0.005133
|
|
5.690301 5.690301 2.845151 -0.000132 -0.098307 0.005133
|
|
0.000000 0.000000 8.535452 0.000132 0.098307 -0.005133
|
|
5.690301 0.000000 8.535452 -0.000132 0.098307 -0.005133
|
|
0.000000 5.690301 8.535452 0.000132 -0.098307 -0.005133
|
|
5.690301 5.690301 8.535452 -0.000132 -0.098307 -0.005133
|
|
|
|
125 f = 3.674707 THz 23.088862 2PiTHz 122.575014 cm-1 15.197370 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.062573 -0.079518 -0.074704
|
|
5.690301 0.000000 0.000000 0.062573 -0.079518 -0.074704
|
|
0.000000 5.690301 0.000000 -0.062573 0.079518 -0.074704
|
|
5.690301 5.690301 0.000000 0.062573 0.079518 -0.074704
|
|
0.000000 0.000000 5.690301 -0.062573 -0.079518 0.074704
|
|
5.690301 0.000000 5.690301 0.062573 -0.079518 0.074704
|
|
0.000000 5.690301 5.690301 -0.062573 0.079518 0.074704
|
|
5.690301 5.690301 5.690301 0.062573 0.079518 0.074704
|
|
0.000000 2.845151 2.845151 -0.062573 0.000265 -0.005888
|
|
5.690301 2.845151 2.845151 0.062573 0.000265 -0.005888
|
|
0.000000 8.535452 2.845151 -0.062573 -0.000265 -0.005888
|
|
5.690301 8.535452 2.845151 0.062573 -0.000265 -0.005888
|
|
0.000000 2.845151 8.535452 -0.062573 0.000265 0.005888
|
|
5.690301 2.845151 8.535452 0.062573 0.000265 0.005888
|
|
0.000000 8.535452 8.535452 -0.062573 -0.000265 0.005888
|
|
5.690301 8.535452 8.535452 0.062573 -0.000265 0.005888
|
|
2.845151 0.000000 2.845151 0.084944 -0.079518 -0.005888
|
|
8.535452 0.000000 2.845151 -0.084944 -0.079518 -0.005888
|
|
2.845151 5.690301 2.845151 0.084944 0.079518 -0.005888
|
|
8.535452 5.690301 2.845151 -0.084944 0.079518 -0.005888
|
|
2.845151 0.000000 8.535452 0.084944 -0.079518 0.005888
|
|
8.535452 0.000000 8.535452 -0.084944 -0.079518 0.005888
|
|
2.845151 5.690301 8.535452 0.084944 0.079518 0.005888
|
|
8.535452 5.690301 8.535452 -0.084944 0.079518 0.005888
|
|
2.845151 2.845151 0.000000 0.084944 0.000265 -0.074704
|
|
8.535452 2.845151 0.000000 -0.084944 0.000265 -0.074704
|
|
2.845151 8.535452 0.000000 0.084944 -0.000265 -0.074704
|
|
8.535452 8.535452 0.000000 -0.084944 -0.000265 -0.074704
|
|
2.845151 2.845151 5.690301 0.084944 0.000265 0.074704
|
|
8.535452 2.845151 5.690301 -0.084944 0.000265 0.074704
|
|
2.845151 8.535452 5.690301 0.084944 -0.000265 0.074704
|
|
8.535452 8.535452 5.690301 -0.084944 -0.000265 0.074704
|
|
2.845151 2.845151 2.845151 0.111053 0.000347 -0.007698
|
|
8.535452 2.845151 2.845151 -0.111053 0.000347 -0.007698
|
|
2.845151 8.535452 2.845151 0.111053 -0.000347 -0.007698
|
|
8.535452 8.535452 2.845151 -0.111053 -0.000347 -0.007698
|
|
2.845151 2.845151 8.535452 0.111053 0.000347 0.007698
|
|
8.535452 2.845151 8.535452 -0.111053 0.000347 0.007698
|
|
2.845151 8.535452 8.535452 0.111053 -0.000347 0.007698
|
|
8.535452 8.535452 8.535452 -0.111053 -0.000347 0.007698
|
|
2.845151 0.000000 0.000000 0.111053 -0.103959 -0.097665
|
|
8.535452 0.000000 0.000000 -0.111053 -0.103959 -0.097665
|
|
2.845151 5.690301 0.000000 0.111053 0.103959 -0.097665
|
|
8.535452 5.690301 0.000000 -0.111053 0.103959 -0.097665
|
|
2.845151 0.000000 5.690301 0.111053 -0.103959 0.097665
|
|
8.535452 0.000000 5.690301 -0.111053 -0.103959 0.097665
|
|
2.845151 5.690301 5.690301 0.111053 0.103959 0.097665
|
|
8.535452 5.690301 5.690301 -0.111053 0.103959 0.097665
|
|
0.000000 2.845151 0.000000 -0.081806 0.000347 -0.097665
|
|
5.690301 2.845151 0.000000 0.081806 0.000347 -0.097665
|
|
0.000000 8.535452 0.000000 -0.081806 -0.000347 -0.097665
|
|
5.690301 8.535452 0.000000 0.081806 -0.000347 -0.097665
|
|
0.000000 2.845151 5.690301 -0.081806 0.000347 0.097665
|
|
5.690301 2.845151 5.690301 0.081806 0.000347 0.097665
|
|
0.000000 8.535452 5.690301 -0.081806 -0.000347 0.097665
|
|
5.690301 8.535452 5.690301 0.081806 -0.000347 0.097665
|
|
0.000000 0.000000 2.845151 -0.081806 -0.103959 -0.007698
|
|
5.690301 0.000000 2.845151 0.081806 -0.103959 -0.007698
|
|
0.000000 5.690301 2.845151 -0.081806 0.103959 -0.007698
|
|
5.690301 5.690301 2.845151 0.081806 0.103959 -0.007698
|
|
0.000000 0.000000 8.535452 -0.081806 -0.103959 0.007698
|
|
5.690301 0.000000 8.535452 0.081806 -0.103959 0.007698
|
|
0.000000 5.690301 8.535452 -0.081806 0.103959 0.007698
|
|
5.690301 5.690301 8.535452 0.081806 0.103959 0.007698
|
|
|
|
126 f = 3.674707 THz 23.088862 2PiTHz 122.575014 cm-1 15.197370 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.055111 -0.037838 -0.048319
|
|
5.690301 0.000000 0.000000 0.055111 -0.037838 -0.048319
|
|
0.000000 5.690301 0.000000 -0.055111 0.037838 -0.048319
|
|
5.690301 5.690301 0.000000 0.055111 0.037838 -0.048319
|
|
0.000000 0.000000 5.690301 -0.055111 -0.037838 0.048319
|
|
5.690301 0.000000 5.690301 0.055111 -0.037838 0.048319
|
|
0.000000 5.690301 5.690301 -0.055111 0.037838 0.048319
|
|
5.690301 5.690301 5.690301 0.055111 0.037838 0.048319
|
|
0.000000 2.845151 2.845151 -0.055111 0.046269 -0.002418
|
|
5.690301 2.845151 2.845151 0.055111 0.046269 -0.002418
|
|
0.000000 8.535452 2.845151 -0.055111 -0.046269 -0.002418
|
|
5.690301 8.535452 2.845151 0.055111 -0.046269 -0.002418
|
|
0.000000 2.845151 8.535452 -0.055111 0.046269 0.002418
|
|
5.690301 2.845151 8.535452 0.055111 0.046269 0.002418
|
|
0.000000 8.535452 8.535452 -0.055111 -0.046269 0.002418
|
|
5.690301 8.535452 8.535452 0.055111 -0.046269 0.002418
|
|
2.845151 0.000000 2.845151 -0.118824 -0.037838 -0.002418
|
|
8.535452 0.000000 2.845151 0.118824 -0.037838 -0.002418
|
|
2.845151 5.690301 2.845151 -0.118824 0.037838 -0.002418
|
|
8.535452 5.690301 2.845151 0.118824 0.037838 -0.002418
|
|
2.845151 0.000000 8.535452 -0.118824 -0.037838 0.002418
|
|
8.535452 0.000000 8.535452 0.118824 -0.037838 0.002418
|
|
2.845151 5.690301 8.535452 -0.118824 0.037838 0.002418
|
|
8.535452 5.690301 8.535452 0.118824 0.037838 0.002418
|
|
2.845151 2.845151 0.000000 -0.118824 0.046269 -0.048319
|
|
8.535452 2.845151 0.000000 0.118824 0.046269 -0.048319
|
|
2.845151 8.535452 0.000000 -0.118824 -0.046269 -0.048319
|
|
8.535452 8.535452 0.000000 0.118824 -0.046269 -0.048319
|
|
2.845151 2.845151 5.690301 -0.118824 0.046269 0.048319
|
|
8.535452 2.845151 5.690301 0.118824 0.046269 0.048319
|
|
2.845151 8.535452 5.690301 -0.118824 -0.046269 0.048319
|
|
8.535452 8.535452 5.690301 0.118824 -0.046269 0.048319
|
|
2.845151 2.845151 2.845151 -0.155347 0.060491 -0.003162
|
|
8.535452 2.845151 2.845151 0.155347 0.060491 -0.003162
|
|
2.845151 8.535452 2.845151 -0.155347 -0.060491 -0.003162
|
|
8.535452 8.535452 2.845151 0.155347 -0.060491 -0.003162
|
|
2.845151 2.845151 8.535452 -0.155347 0.060491 0.003162
|
|
8.535452 2.845151 8.535452 0.155347 0.060491 0.003162
|
|
2.845151 8.535452 8.535452 -0.155347 -0.060491 0.003162
|
|
8.535452 8.535452 8.535452 0.155347 -0.060491 0.003162
|
|
2.845151 0.000000 0.000000 -0.155347 -0.049468 -0.063171
|
|
8.535452 0.000000 0.000000 0.155347 -0.049468 -0.063171
|
|
2.845151 5.690301 0.000000 -0.155347 0.049468 -0.063171
|
|
8.535452 5.690301 0.000000 0.155347 0.049468 -0.063171
|
|
2.845151 0.000000 5.690301 -0.155347 -0.049468 0.063171
|
|
8.535452 0.000000 5.690301 0.155347 -0.049468 0.063171
|
|
2.845151 5.690301 5.690301 -0.155347 0.049468 0.063171
|
|
8.535452 5.690301 5.690301 0.155347 0.049468 0.063171
|
|
0.000000 2.845151 0.000000 -0.072050 0.060491 -0.063171
|
|
5.690301 2.845151 0.000000 0.072050 0.060491 -0.063171
|
|
0.000000 8.535452 0.000000 -0.072050 -0.060491 -0.063171
|
|
5.690301 8.535452 0.000000 0.072050 -0.060491 -0.063171
|
|
0.000000 2.845151 5.690301 -0.072050 0.060491 0.063171
|
|
5.690301 2.845151 5.690301 0.072050 0.060491 0.063171
|
|
0.000000 8.535452 5.690301 -0.072050 -0.060491 0.063171
|
|
5.690301 8.535452 5.690301 0.072050 -0.060491 0.063171
|
|
0.000000 0.000000 2.845151 -0.072050 -0.049468 -0.003162
|
|
5.690301 0.000000 2.845151 0.072050 -0.049468 -0.003162
|
|
0.000000 5.690301 2.845151 -0.072050 0.049468 -0.003162
|
|
5.690301 5.690301 2.845151 0.072050 0.049468 -0.003162
|
|
0.000000 0.000000 8.535452 -0.072050 -0.049468 0.003162
|
|
5.690301 0.000000 8.535452 0.072050 -0.049468 0.003162
|
|
0.000000 5.690301 8.535452 -0.072050 0.049468 0.003162
|
|
5.690301 5.690301 8.535452 0.072050 0.049468 0.003162
|
|
|
|
127 f = 3.674707 THz 23.088862 2PiTHz 122.575014 cm-1 15.197370 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.055266 0.096956 -0.066787
|
|
5.690301 0.000000 0.000000 0.055266 0.096956 -0.066787
|
|
0.000000 5.690301 0.000000 -0.055266 -0.096956 -0.066787
|
|
5.690301 5.690301 0.000000 0.055266 -0.096956 -0.066787
|
|
0.000000 0.000000 5.690301 -0.055266 0.096956 0.066787
|
|
5.690301 0.000000 5.690301 0.055266 0.096956 0.066787
|
|
0.000000 5.690301 5.690301 -0.055266 -0.096956 0.066787
|
|
5.690301 5.690301 5.690301 0.055266 -0.096956 0.066787
|
|
0.000000 2.845151 2.845151 -0.055266 -0.077991 -0.000134
|
|
5.690301 2.845151 2.845151 0.055266 -0.077991 -0.000134
|
|
0.000000 8.535452 2.845151 -0.055266 0.077991 -0.000134
|
|
5.690301 8.535452 2.845151 0.055266 0.077991 -0.000134
|
|
0.000000 2.845151 8.535452 -0.055266 -0.077991 0.000134
|
|
5.690301 2.845151 8.535452 0.055266 -0.077991 0.000134
|
|
0.000000 8.535452 8.535452 -0.055266 0.077991 0.000134
|
|
5.690301 8.535452 8.535452 0.055266 0.077991 0.000134
|
|
2.845151 0.000000 2.845151 -0.008450 0.096956 -0.000134
|
|
8.535452 0.000000 2.845151 0.008450 0.096956 -0.000134
|
|
2.845151 5.690301 2.845151 -0.008450 -0.096956 -0.000134
|
|
8.535452 5.690301 2.845151 0.008450 -0.096956 -0.000134
|
|
2.845151 0.000000 8.535452 -0.008450 0.096956 0.000134
|
|
8.535452 0.000000 8.535452 0.008450 0.096956 0.000134
|
|
2.845151 5.690301 8.535452 -0.008450 -0.096956 0.000134
|
|
8.535452 5.690301 8.535452 0.008450 -0.096956 0.000134
|
|
2.845151 2.845151 0.000000 -0.008450 -0.077991 -0.066787
|
|
8.535452 2.845151 0.000000 0.008450 -0.077991 -0.066787
|
|
2.845151 8.535452 0.000000 -0.008450 0.077991 -0.066787
|
|
8.535452 8.535452 0.000000 0.008450 0.077991 -0.066787
|
|
2.845151 2.845151 5.690301 -0.008450 -0.077991 0.066787
|
|
8.535452 2.845151 5.690301 0.008450 -0.077991 0.066787
|
|
2.845151 8.535452 5.690301 -0.008450 0.077991 0.066787
|
|
8.535452 8.535452 5.690301 0.008450 0.077991 0.066787
|
|
2.845151 2.845151 2.845151 -0.011047 -0.101963 -0.000176
|
|
8.535452 2.845151 2.845151 0.011047 -0.101963 -0.000176
|
|
2.845151 8.535452 2.845151 -0.011047 0.101963 -0.000176
|
|
8.535452 8.535452 2.845151 0.011047 0.101963 -0.000176
|
|
2.845151 2.845151 8.535452 -0.011047 -0.101963 0.000176
|
|
8.535452 2.845151 8.535452 0.011047 -0.101963 0.000176
|
|
2.845151 8.535452 8.535452 -0.011047 0.101963 0.000176
|
|
8.535452 8.535452 8.535452 0.011047 0.101963 0.000176
|
|
2.845151 0.000000 0.000000 -0.011047 0.126758 -0.087316
|
|
8.535452 0.000000 0.000000 0.011047 0.126758 -0.087316
|
|
2.845151 5.690301 0.000000 -0.011047 -0.126758 -0.087316
|
|
8.535452 5.690301 0.000000 0.011047 -0.126758 -0.087316
|
|
2.845151 0.000000 5.690301 -0.011047 0.126758 0.087316
|
|
8.535452 0.000000 5.690301 0.011047 0.126758 0.087316
|
|
2.845151 5.690301 5.690301 -0.011047 -0.126758 0.087316
|
|
8.535452 5.690301 5.690301 0.011047 -0.126758 0.087316
|
|
0.000000 2.845151 0.000000 -0.072253 -0.101963 -0.087316
|
|
5.690301 2.845151 0.000000 0.072253 -0.101963 -0.087316
|
|
0.000000 8.535452 0.000000 -0.072253 0.101963 -0.087316
|
|
5.690301 8.535452 0.000000 0.072253 0.101963 -0.087316
|
|
0.000000 2.845151 5.690301 -0.072253 -0.101963 0.087316
|
|
5.690301 2.845151 5.690301 0.072253 -0.101963 0.087316
|
|
0.000000 8.535452 5.690301 -0.072253 0.101963 0.087316
|
|
5.690301 8.535452 5.690301 0.072253 0.101963 0.087316
|
|
0.000000 0.000000 2.845151 -0.072253 0.126758 -0.000176
|
|
5.690301 0.000000 2.845151 0.072253 0.126758 -0.000176
|
|
0.000000 5.690301 2.845151 -0.072253 -0.126758 -0.000176
|
|
5.690301 5.690301 2.845151 0.072253 -0.126758 -0.000176
|
|
0.000000 0.000000 8.535452 -0.072253 0.126758 0.000176
|
|
5.690301 0.000000 8.535452 0.072253 0.126758 0.000176
|
|
0.000000 5.690301 8.535452 -0.072253 -0.126758 0.000176
|
|
5.690301 5.690301 8.535452 0.072253 -0.126758 0.000176
|
|
|
|
128 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.025281 0.121101 -0.000035
|
|
5.690301 0.000000 0.000000 0.025281 0.017218 0.022329
|
|
0.000000 5.690301 0.000000 0.060569 0.121101 -0.022329
|
|
5.690301 5.690301 0.000000 0.060569 0.017218 0.000035
|
|
0.000000 0.000000 5.690301 -0.060569 -0.017218 -0.000035
|
|
5.690301 0.000000 5.690301 -0.060569 -0.121101 0.022329
|
|
0.000000 5.690301 5.690301 -0.025281 -0.017218 -0.022329
|
|
5.690301 5.690301 5.690301 -0.025281 -0.121101 0.000035
|
|
0.000000 2.845151 2.845151 0.078498 0.027244 0.013504
|
|
5.690301 2.845151 2.845151 0.078498 0.131127 -0.008860
|
|
0.000000 8.535452 2.845151 0.149924 0.027244 0.008860
|
|
5.690301 8.535452 2.845151 0.149924 0.131127 -0.013504
|
|
0.000000 2.845151 8.535452 -0.149924 -0.131127 0.013504
|
|
5.690301 2.845151 8.535452 -0.149924 -0.027244 -0.008860
|
|
0.000000 8.535452 8.535452 -0.078498 -0.131127 0.008860
|
|
5.690301 8.535452 8.535452 -0.078498 -0.027244 -0.013504
|
|
2.845151 0.000000 2.845151 -0.096567 -0.041201 -0.001177
|
|
8.535452 0.000000 2.845151 -0.096567 -0.117170 -0.021117
|
|
2.845151 5.690301 2.845151 -0.131855 -0.041201 0.021117
|
|
8.535452 5.690301 2.845151 -0.131855 -0.117170 0.001177
|
|
2.845151 0.000000 8.535452 0.131855 0.117170 -0.001177
|
|
8.535452 0.000000 8.535452 0.131855 0.041201 -0.021117
|
|
2.845151 5.690301 8.535452 0.096567 0.117170 0.021117
|
|
8.535452 5.690301 8.535452 0.096567 0.041201 0.001177
|
|
2.845151 2.845151 0.000000 -0.007212 -0.107144 -0.012292
|
|
8.535452 2.845151 0.000000 -0.007212 -0.031175 0.007647
|
|
2.845151 8.535452 0.000000 -0.078638 -0.107144 -0.007647
|
|
8.535452 8.535452 0.000000 -0.078638 -0.031175 0.012292
|
|
2.845151 2.845151 5.690301 0.078638 0.031175 -0.012292
|
|
8.535452 2.845151 5.690301 0.078638 0.107144 0.007647
|
|
2.845151 8.535452 5.690301 0.007212 0.031175 -0.007647
|
|
8.535452 8.535452 5.690301 0.007212 0.107144 0.012292
|
|
2.845151 2.845151 2.845151 0.076583 -0.040196 -0.011992
|
|
8.535452 2.845151 2.845151 0.076583 -0.114312 0.007461
|
|
2.845151 8.535452 2.845151 0.146267 -0.040196 -0.007461
|
|
8.535452 8.535452 2.845151 0.146267 -0.114312 0.011992
|
|
2.845151 2.845151 8.535452 -0.146267 0.114312 -0.011992
|
|
8.535452 2.845151 8.535452 -0.146267 0.040196 0.007461
|
|
2.845151 8.535452 8.535452 -0.076583 0.114312 -0.007461
|
|
8.535452 8.535452 8.535452 -0.076583 0.040196 0.011992
|
|
2.845151 0.000000 0.000000 0.024664 -0.104530 -0.001149
|
|
8.535452 0.000000 0.000000 0.024664 -0.030415 -0.020601
|
|
2.845151 5.690301 0.000000 0.059092 -0.104530 0.020601
|
|
8.535452 5.690301 0.000000 0.059092 -0.030415 0.001149
|
|
2.845151 0.000000 5.690301 -0.059092 0.030415 -0.001149
|
|
8.535452 0.000000 5.690301 -0.059092 0.104530 -0.020601
|
|
2.845151 5.690301 5.690301 -0.024664 0.030415 0.020601
|
|
8.535452 5.690301 5.690301 -0.024664 0.104530 0.001149
|
|
0.000000 2.845151 0.000000 -0.007036 0.118147 0.013175
|
|
5.690301 2.845151 0.000000 -0.007036 0.016798 -0.008644
|
|
0.000000 8.535452 0.000000 -0.076720 0.118147 0.008644
|
|
5.690301 8.535452 0.000000 -0.076720 0.016798 -0.013175
|
|
0.000000 2.845151 5.690301 0.076720 -0.016798 0.013175
|
|
5.690301 2.845151 5.690301 0.076720 -0.118147 -0.008644
|
|
0.000000 8.535452 5.690301 0.007036 -0.016798 0.008644
|
|
5.690301 8.535452 5.690301 0.007036 -0.118147 -0.013175
|
|
0.000000 0.000000 2.845151 -0.094211 0.026579 -0.000034
|
|
5.690301 0.000000 2.845151 -0.094211 0.127928 0.021784
|
|
0.000000 5.690301 2.845151 -0.128638 0.026579 -0.021784
|
|
5.690301 5.690301 2.845151 -0.128638 0.127928 0.000034
|
|
0.000000 0.000000 8.535452 0.128638 -0.127928 -0.000034
|
|
5.690301 0.000000 8.535452 0.128638 -0.026579 0.021784
|
|
0.000000 5.690301 8.535452 0.094211 -0.127928 -0.021784
|
|
5.690301 5.690301 8.535452 0.094211 -0.026579 0.000034
|
|
|
|
129 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.070249 0.126214 0.000262
|
|
5.690301 0.000000 0.000000 -0.070249 0.096349 0.034911
|
|
0.000000 5.690301 0.000000 -0.107092 0.126214 -0.034911
|
|
5.690301 5.690301 0.000000 -0.107092 0.096349 -0.000262
|
|
0.000000 0.000000 5.690301 0.107092 -0.096349 0.000262
|
|
5.690301 0.000000 5.690301 0.107092 -0.126214 0.034911
|
|
0.000000 5.690301 5.690301 0.070249 -0.096349 -0.034911
|
|
5.690301 5.690301 5.690301 0.070249 -0.126214 -0.000262
|
|
0.000000 2.845151 2.845151 0.091660 -0.024658 -0.008597
|
|
5.690301 2.845151 2.845151 0.091660 0.005207 -0.043246
|
|
0.000000 8.535452 2.845151 -0.082865 -0.024658 0.043246
|
|
5.690301 8.535452 2.845151 -0.082865 0.005207 0.008597
|
|
0.000000 2.845151 8.535452 0.082865 -0.005207 -0.008597
|
|
5.690301 2.845151 8.535452 0.082865 0.024658 -0.043246
|
|
0.000000 8.535452 8.535452 -0.091660 -0.005207 0.043246
|
|
5.690301 8.535452 8.535452 -0.091660 0.024658 0.008597
|
|
2.845151 0.000000 2.845151 -0.022819 -0.013408 -0.058429
|
|
8.535452 0.000000 2.845151 -0.022819 0.032859 0.023256
|
|
2.845151 5.690301 2.845151 0.014024 -0.013408 -0.023256
|
|
8.535452 5.690301 2.845151 0.014024 0.032859 0.058429
|
|
2.845151 0.000000 8.535452 -0.014024 -0.032859 -0.058429
|
|
8.535452 0.000000 8.535452 -0.014024 0.013408 0.023256
|
|
2.845151 5.690301 8.535452 0.022819 -0.032859 -0.023256
|
|
8.535452 5.690301 8.535452 0.022819 0.013408 0.058429
|
|
2.845151 2.845151 0.000000 0.001408 -0.088149 0.066764
|
|
8.535452 2.845151 0.000000 0.001408 -0.134415 -0.014921
|
|
2.845151 8.535452 0.000000 0.175933 -0.088149 0.014921
|
|
8.535452 8.535452 0.000000 0.175933 -0.134415 -0.066764
|
|
2.845151 2.845151 5.690301 -0.175933 0.134415 0.066764
|
|
8.535452 2.845151 5.690301 -0.175933 0.088149 -0.014921
|
|
2.845151 8.535452 5.690301 -0.001408 0.134415 0.014921
|
|
8.535452 8.535452 5.690301 -0.001408 0.088149 -0.066764
|
|
2.845151 2.845151 2.845151 0.089424 -0.013080 0.065135
|
|
8.535452 2.845151 2.845151 0.089424 0.032057 -0.014557
|
|
2.845151 8.535452 2.845151 -0.080843 -0.013080 0.014557
|
|
8.535452 8.535452 2.845151 -0.080843 0.032057 -0.065135
|
|
2.845151 2.845151 8.535452 0.080843 -0.032057 0.065135
|
|
8.535452 2.845151 8.535452 0.080843 0.013080 -0.014557
|
|
2.845151 8.535452 8.535452 -0.089424 -0.032057 0.014557
|
|
8.535452 8.535452 8.535452 -0.089424 0.013080 -0.065135
|
|
2.845151 0.000000 0.000000 -0.068535 -0.085998 -0.057004
|
|
8.535452 0.000000 0.000000 -0.068535 -0.131136 0.022689
|
|
2.845151 5.690301 0.000000 -0.104479 -0.085998 -0.022689
|
|
8.535452 5.690301 0.000000 -0.104479 -0.131136 0.057004
|
|
2.845151 0.000000 5.690301 0.104479 0.131136 -0.057004
|
|
8.535452 0.000000 5.690301 0.104479 0.085998 0.022689
|
|
2.845151 5.690301 5.690301 0.068535 0.131136 -0.022689
|
|
8.535452 5.690301 5.690301 0.068535 0.085998 0.057004
|
|
0.000000 2.845151 0.000000 0.001374 0.123135 -0.008387
|
|
5.690301 2.845151 0.000000 0.001374 0.093999 -0.042191
|
|
0.000000 8.535452 0.000000 0.171641 0.123135 0.042191
|
|
5.690301 8.535452 0.000000 0.171641 0.093999 0.008387
|
|
0.000000 2.845151 5.690301 -0.171641 -0.093999 -0.008387
|
|
5.690301 2.845151 5.690301 -0.171641 -0.123135 -0.042191
|
|
0.000000 8.535452 5.690301 -0.001374 -0.093999 0.042191
|
|
5.690301 8.535452 5.690301 -0.001374 -0.123135 0.008387
|
|
0.000000 0.000000 2.845151 -0.022262 -0.024056 0.000255
|
|
5.690301 0.000000 2.845151 -0.022262 0.005080 0.034060
|
|
0.000000 5.690301 2.845151 0.013682 -0.024056 -0.034060
|
|
5.690301 5.690301 2.845151 0.013682 0.005080 -0.000255
|
|
0.000000 0.000000 8.535452 -0.013682 -0.005080 0.000255
|
|
5.690301 0.000000 8.535452 -0.013682 0.024056 0.034060
|
|
0.000000 5.690301 8.535452 0.022262 -0.005080 -0.034060
|
|
5.690301 5.690301 8.535452 0.022262 0.024056 -0.000255
|
|
|
|
130 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.077503 -0.021980 0.100706
|
|
5.690301 0.000000 0.000000 -0.077503 0.061548 -0.135502
|
|
0.000000 5.690301 0.000000 0.089387 -0.021980 0.135502
|
|
5.690301 5.690301 0.000000 0.089387 0.061548 -0.100706
|
|
0.000000 0.000000 5.690301 -0.089387 -0.061548 0.100706
|
|
5.690301 0.000000 5.690301 -0.089387 0.021980 -0.135502
|
|
0.000000 5.690301 5.690301 0.077503 -0.061548 0.135502
|
|
5.690301 5.690301 5.690301 0.077503 0.021980 -0.100706
|
|
0.000000 2.845151 2.845151 0.037069 0.001669 -0.193783
|
|
5.690301 2.845151 2.845151 0.037069 -0.081860 0.042425
|
|
0.000000 8.535452 2.845151 0.034425 0.001669 -0.042425
|
|
5.690301 8.535452 2.845151 0.034425 -0.081860 0.193783
|
|
0.000000 2.845151 8.535452 -0.034425 0.081860 -0.193783
|
|
5.690301 2.845151 8.535452 -0.034425 -0.001669 0.042425
|
|
0.000000 8.535452 8.535452 -0.037069 0.081860 -0.042425
|
|
5.690301 8.535452 8.535452 -0.037069 -0.001669 0.193783
|
|
2.845151 0.000000 2.845151 0.047698 0.038725 0.012935
|
|
8.535452 0.000000 2.845151 0.047698 0.041467 0.021861
|
|
2.845151 5.690301 2.845151 -0.119193 0.038725 -0.021861
|
|
8.535452 5.690301 2.845151 -0.119193 0.041467 -0.012935
|
|
2.845151 0.000000 8.535452 0.119193 -0.041467 0.012935
|
|
8.535452 0.000000 8.535452 0.119193 -0.038725 0.021861
|
|
2.845151 5.690301 8.535452 -0.047698 -0.041467 -0.021861
|
|
8.535452 5.690301 8.535452 -0.047698 -0.038725 -0.012935
|
|
2.845151 2.845151 0.000000 -0.007264 -0.018413 0.080142
|
|
8.535452 2.845151 0.000000 -0.007264 -0.021155 0.071216
|
|
2.845151 8.535452 0.000000 -0.004620 -0.018413 -0.071216
|
|
8.535452 8.535452 0.000000 -0.004620 -0.021155 -0.080142
|
|
2.845151 2.845151 5.690301 0.004620 0.021155 0.080142
|
|
8.535452 2.845151 5.690301 0.004620 0.018413 0.071216
|
|
2.845151 8.535452 5.690301 0.007264 0.021155 -0.071216
|
|
8.535452 8.535452 5.690301 0.007264 0.018413 -0.080142
|
|
2.845151 2.845151 2.845151 0.036165 0.037780 0.078187
|
|
8.535452 2.845151 2.845151 0.036165 0.040455 0.069478
|
|
2.845151 8.535452 2.845151 0.033586 0.037780 -0.069478
|
|
8.535452 8.535452 2.845151 0.033586 0.040455 -0.078187
|
|
2.845151 2.845151 8.535452 -0.033586 -0.040455 0.078187
|
|
8.535452 2.845151 8.535452 -0.033586 -0.037780 0.069478
|
|
2.845151 8.535452 8.535452 -0.036165 -0.040455 -0.069478
|
|
8.535452 8.535452 8.535452 -0.036165 -0.037780 -0.078187
|
|
2.845151 0.000000 0.000000 -0.075612 -0.017964 0.012620
|
|
8.535452 0.000000 0.000000 -0.075612 -0.020639 0.021328
|
|
2.845151 5.690301 0.000000 0.087207 -0.017964 -0.021328
|
|
8.535452 5.690301 0.000000 0.087207 -0.020639 -0.012620
|
|
2.845151 0.000000 5.690301 -0.087207 0.020639 0.012620
|
|
8.535452 0.000000 5.690301 -0.087207 0.017964 0.021328
|
|
2.845151 5.690301 5.690301 0.075612 0.020639 -0.021328
|
|
8.535452 5.690301 5.690301 0.075612 0.017964 -0.012620
|
|
0.000000 2.845151 0.000000 -0.007087 -0.021444 -0.189055
|
|
5.690301 2.845151 0.000000 -0.007087 0.060047 0.041390
|
|
0.000000 8.535452 0.000000 -0.004507 -0.021444 -0.041390
|
|
5.690301 8.535452 0.000000 -0.004507 0.060047 0.189055
|
|
0.000000 2.845151 5.690301 0.004507 -0.060047 -0.189055
|
|
5.690301 2.845151 5.690301 0.004507 0.021444 0.041390
|
|
0.000000 8.535452 5.690301 0.007087 -0.060047 -0.041390
|
|
5.690301 8.535452 5.690301 0.007087 0.021444 0.189055
|
|
0.000000 0.000000 2.845151 0.046534 0.001628 0.098249
|
|
5.690301 0.000000 2.845151 0.046534 -0.079863 -0.132197
|
|
0.000000 5.690301 2.845151 -0.116285 0.001628 0.132197
|
|
5.690301 5.690301 2.845151 -0.116285 -0.079863 -0.098249
|
|
0.000000 0.000000 8.535452 0.116285 0.079863 0.098249
|
|
5.690301 0.000000 8.535452 0.116285 -0.001628 -0.132197
|
|
0.000000 5.690301 8.535452 -0.046534 0.079863 0.132197
|
|
5.690301 5.690301 8.535452 -0.046534 -0.001628 -0.098249
|
|
|
|
131 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.064056 -0.041054 -0.221176
|
|
5.690301 0.000000 0.000000 -0.064056 0.059667 -0.012831
|
|
0.000000 5.690301 0.000000 0.059499 -0.041054 0.012831
|
|
5.690301 5.690301 0.000000 0.059499 0.059667 0.221176
|
|
0.000000 0.000000 5.690301 -0.059499 -0.059667 -0.221176
|
|
5.690301 0.000000 5.690301 -0.059499 0.041054 -0.012831
|
|
0.000000 5.690301 5.690301 0.064056 -0.059667 0.012831
|
|
5.690301 5.690301 5.690301 0.064056 0.041054 0.221176
|
|
0.000000 2.845151 2.845151 0.016806 0.038040 0.082061
|
|
5.690301 2.845151 2.845151 0.016806 -0.062681 -0.126284
|
|
0.000000 8.535452 2.845151 0.019177 0.038040 0.126284
|
|
5.690301 8.535452 2.845151 0.019177 -0.062681 -0.082061
|
|
0.000000 2.845151 8.535452 -0.019177 0.062681 0.082061
|
|
5.690301 2.845151 8.535452 -0.019177 -0.038040 -0.126284
|
|
0.000000 8.535452 8.535452 -0.016806 0.062681 0.126284
|
|
5.690301 8.535452 8.535452 -0.016806 -0.038040 -0.082061
|
|
2.845151 0.000000 2.845151 0.043786 0.015625 0.109340
|
|
8.535452 0.000000 2.845151 0.043786 0.009016 0.124667
|
|
2.845151 5.690301 2.845151 -0.079769 0.015625 -0.124667
|
|
8.535452 5.690301 2.845151 -0.079769 0.009016 -0.109340
|
|
2.845151 0.000000 8.535452 0.079769 -0.009016 0.109340
|
|
8.535452 0.000000 8.535452 0.079769 -0.015625 0.124667
|
|
2.845151 5.690301 8.535452 -0.043786 -0.009016 -0.124667
|
|
8.535452 5.690301 8.535452 -0.043786 -0.015625 -0.109340
|
|
2.845151 2.845151 0.000000 0.003464 -0.012611 0.029775
|
|
8.535452 2.845151 0.000000 0.003464 -0.006002 0.014448
|
|
2.845151 8.535452 0.000000 0.001093 -0.012611 -0.014448
|
|
8.535452 8.535452 0.000000 0.001093 -0.006002 -0.029775
|
|
2.845151 2.845151 5.690301 -0.001093 0.006002 0.029775
|
|
8.535452 2.845151 5.690301 -0.001093 0.012611 0.014448
|
|
2.845151 8.535452 5.690301 -0.003464 0.006002 -0.014448
|
|
8.535452 8.535452 5.690301 -0.003464 0.012611 -0.029775
|
|
2.845151 2.845151 2.845151 0.016396 0.015244 0.029049
|
|
8.535452 2.845151 2.845151 0.016396 0.008796 0.014096
|
|
2.845151 8.535452 2.845151 0.018709 0.015244 -0.014096
|
|
8.535452 8.535452 2.845151 0.018709 0.008796 -0.029049
|
|
2.845151 2.845151 8.535452 -0.018709 -0.008796 0.029049
|
|
8.535452 2.845151 8.535452 -0.018709 -0.015244 0.014096
|
|
2.845151 8.535452 8.535452 -0.016396 -0.008796 -0.014096
|
|
8.535452 8.535452 8.535452 -0.016396 -0.015244 -0.029049
|
|
2.845151 0.000000 0.000000 -0.062493 -0.012303 0.106672
|
|
8.535452 0.000000 0.000000 -0.062493 -0.005856 0.121626
|
|
2.845151 5.690301 0.000000 0.058048 -0.012303 -0.121626
|
|
8.535452 5.690301 0.000000 0.058048 -0.005856 -0.106672
|
|
2.845151 0.000000 5.690301 -0.058048 0.005856 0.106672
|
|
8.535452 0.000000 5.690301 -0.058048 0.012303 0.121626
|
|
2.845151 5.690301 5.690301 0.062493 0.005856 -0.121626
|
|
8.535452 5.690301 5.690301 0.062493 0.012303 -0.106672
|
|
0.000000 2.845151 0.000000 0.003379 -0.040052 0.080059
|
|
5.690301 2.845151 0.000000 0.003379 0.058212 -0.123203
|
|
0.000000 8.535452 0.000000 0.001067 -0.040052 0.123203
|
|
5.690301 8.535452 0.000000 0.001067 0.058212 -0.080059
|
|
0.000000 2.845151 5.690301 -0.001067 -0.058212 0.080059
|
|
5.690301 2.845151 5.690301 -0.001067 0.040052 -0.123203
|
|
0.000000 8.535452 5.690301 -0.003379 -0.058212 0.123203
|
|
5.690301 8.535452 5.690301 -0.003379 0.040052 -0.080059
|
|
0.000000 0.000000 2.845151 0.042718 0.037112 -0.215780
|
|
5.690301 0.000000 2.845151 0.042718 -0.061152 -0.012518
|
|
0.000000 5.690301 2.845151 -0.077823 0.037112 0.012518
|
|
5.690301 5.690301 2.845151 -0.077823 -0.061152 0.215780
|
|
0.000000 0.000000 8.535452 0.077823 0.061152 -0.215780
|
|
5.690301 0.000000 8.535452 0.077823 -0.037112 -0.012518
|
|
0.000000 5.690301 8.535452 -0.042718 0.061152 0.012518
|
|
5.690301 5.690301 8.535452 -0.042718 -0.037112 0.215780
|
|
|
|
132 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.101774 0.033194 0.006245
|
|
5.690301 0.000000 0.000000 -0.101774 0.002038 -0.054041
|
|
0.000000 5.690301 0.000000 0.006771 0.033194 0.054041
|
|
5.690301 5.690301 0.000000 0.006771 0.002038 -0.006245
|
|
0.000000 0.000000 5.690301 -0.006771 -0.002038 0.006245
|
|
5.690301 0.000000 5.690301 -0.006771 -0.033194 -0.054041
|
|
0.000000 5.690301 5.690301 0.101774 -0.002038 0.054041
|
|
5.690301 5.690301 5.690301 0.101774 -0.033194 -0.006245
|
|
0.000000 2.845151 2.845151 -0.017670 -0.011098 0.047537
|
|
5.690301 2.845151 2.845151 -0.017670 0.020059 0.107823
|
|
0.000000 8.535452 2.845151 -0.068973 -0.011098 -0.107823
|
|
5.690301 8.535452 2.845151 -0.068973 0.020059 -0.047537
|
|
0.000000 2.845151 8.535452 0.068973 -0.020059 0.047537
|
|
5.690301 2.845151 8.535452 0.068973 0.011098 0.107823
|
|
0.000000 8.535452 8.535452 0.017670 -0.020059 -0.107823
|
|
5.690301 8.535452 8.535452 0.017670 0.011098 -0.047537
|
|
2.845151 0.000000 2.845151 0.097594 0.116092 0.064645
|
|
8.535452 0.000000 2.845151 0.097594 -0.125052 -0.016849
|
|
2.845151 5.690301 2.845151 -0.010951 0.116092 0.016849
|
|
8.535452 5.690301 2.845151 -0.010951 -0.125052 -0.064645
|
|
2.845151 0.000000 8.535452 0.010951 0.125052 0.064645
|
|
8.535452 0.000000 8.535452 0.010951 -0.116092 -0.016849
|
|
2.845151 5.690301 8.535452 -0.097594 0.125052 0.016849
|
|
8.535452 5.690301 8.535452 -0.097594 -0.116092 -0.064645
|
|
2.845151 2.845151 0.000000 0.021850 -0.138188 -0.118427
|
|
8.535452 2.845151 0.000000 0.021850 0.102956 -0.036933
|
|
2.845151 8.535452 0.000000 0.073153 -0.138188 0.036933
|
|
8.535452 8.535452 0.000000 0.073153 0.102956 0.118427
|
|
2.845151 2.845151 5.690301 -0.073153 -0.102956 -0.118427
|
|
8.535452 2.845151 5.690301 -0.073153 0.138188 -0.036933
|
|
2.845151 8.535452 5.690301 -0.021850 -0.102956 0.036933
|
|
8.535452 8.535452 5.690301 -0.021850 0.138188 0.118427
|
|
2.845151 2.845151 2.845151 -0.017238 0.113260 -0.115538
|
|
8.535452 2.845151 2.845151 -0.017238 -0.122002 -0.036032
|
|
2.845151 8.535452 2.845151 -0.067291 0.113260 0.036032
|
|
8.535452 8.535452 2.845151 -0.067291 -0.122002 0.115538
|
|
2.845151 2.845151 8.535452 0.067291 0.122002 -0.115538
|
|
8.535452 2.845151 8.535452 0.067291 -0.113260 -0.036032
|
|
2.845151 8.535452 8.535452 0.017238 0.122002 0.036032
|
|
8.535452 8.535452 8.535452 0.017238 -0.113260 0.115538
|
|
2.845151 0.000000 0.000000 -0.099291 -0.134817 0.063068
|
|
8.535452 0.000000 0.000000 -0.099291 0.100444 -0.016438
|
|
2.845151 5.690301 0.000000 0.006606 -0.134817 0.016438
|
|
8.535452 5.690301 0.000000 0.006606 0.100444 -0.063068
|
|
2.845151 0.000000 5.690301 -0.006606 -0.100444 0.063068
|
|
8.535452 0.000000 5.690301 -0.006606 0.134817 -0.016438
|
|
2.845151 5.690301 5.690301 0.099291 -0.100444 0.016438
|
|
8.535452 5.690301 5.690301 0.099291 0.134817 -0.063068
|
|
0.000000 2.845151 0.000000 0.021317 0.032385 0.046377
|
|
5.690301 2.845151 0.000000 0.021317 0.001988 0.105193
|
|
0.000000 8.535452 0.000000 0.071369 0.032385 -0.105193
|
|
5.690301 8.535452 0.000000 0.071369 0.001988 -0.046377
|
|
0.000000 2.845151 5.690301 -0.071369 -0.001988 0.046377
|
|
5.690301 2.845151 5.690301 -0.071369 -0.032385 0.105193
|
|
0.000000 8.535452 5.690301 -0.021317 -0.001988 -0.105193
|
|
5.690301 8.535452 5.690301 -0.021317 -0.032385 -0.046377
|
|
0.000000 0.000000 2.845151 0.095213 -0.010827 0.006093
|
|
5.690301 0.000000 2.845151 0.095213 0.019569 -0.052723
|
|
0.000000 5.690301 2.845151 -0.010684 -0.010827 0.052723
|
|
5.690301 5.690301 2.845151 -0.010684 0.019569 -0.006093
|
|
0.000000 0.000000 8.535452 0.010684 -0.019569 0.006093
|
|
5.690301 0.000000 8.535452 0.010684 0.010827 -0.052723
|
|
0.000000 5.690301 8.535452 -0.095213 -0.019569 0.052723
|
|
5.690301 5.690301 8.535452 -0.095213 0.010827 -0.006093
|
|
|
|
133 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.084905 -0.105916 0.069751
|
|
5.690301 0.000000 0.000000 -0.084905 0.099522 0.159185
|
|
0.000000 5.690301 0.000000 0.044928 -0.105916 -0.159185
|
|
5.690301 5.690301 0.000000 0.044928 0.099522 -0.069751
|
|
0.000000 0.000000 5.690301 -0.044928 -0.099522 0.069751
|
|
5.690301 0.000000 5.690301 -0.044928 0.105916 0.159185
|
|
0.000000 5.690301 5.690301 0.084905 -0.099522 -0.159185
|
|
5.690301 5.690301 5.690301 0.084905 0.105916 -0.069751
|
|
0.000000 2.845151 2.845151 0.009995 0.114076 0.077912
|
|
5.690301 2.845151 2.845151 0.009995 -0.091363 -0.011521
|
|
0.000000 8.535452 2.845151 0.029229 0.114076 0.011521
|
|
5.690301 8.535452 2.845151 0.029229 -0.091363 -0.077912
|
|
0.000000 2.845151 8.535452 -0.029229 0.091363 0.077912
|
|
5.690301 2.845151 8.535452 -0.029229 -0.114076 -0.011521
|
|
0.000000 8.535452 8.535452 -0.009995 0.091363 0.011521
|
|
5.690301 8.535452 8.535452 -0.009995 -0.114076 -0.077912
|
|
2.845151 0.000000 2.845151 0.045305 -0.011533 -0.120469
|
|
8.535452 0.000000 2.845151 0.045305 -0.011179 -0.108467
|
|
2.845151 5.690301 2.845151 -0.084528 -0.011533 0.108467
|
|
8.535452 5.690301 2.845151 -0.084528 -0.011179 0.120469
|
|
2.845151 0.000000 8.535452 0.084528 0.011179 -0.120469
|
|
8.535452 0.000000 8.535452 0.084528 0.011533 -0.108467
|
|
2.845151 5.690301 8.535452 -0.045305 0.011179 0.108467
|
|
8.535452 5.690301 8.535452 -0.045305 0.011533 0.120469
|
|
2.845151 2.845151 0.000000 0.029605 0.003374 -0.027195
|
|
8.535452 2.845151 0.000000 0.029605 0.003020 -0.039196
|
|
2.845151 8.535452 0.000000 0.010371 0.003374 0.039196
|
|
8.535452 8.535452 0.000000 0.010371 0.003020 0.027195
|
|
2.845151 2.845151 5.690301 -0.010371 -0.003020 -0.027195
|
|
8.535452 2.845151 5.690301 -0.010371 -0.003374 -0.039196
|
|
2.845151 8.535452 5.690301 -0.029605 -0.003020 0.039196
|
|
8.535452 8.535452 5.690301 -0.029605 -0.003374 0.027195
|
|
2.845151 2.845151 2.845151 0.009751 -0.011252 -0.026531
|
|
8.535452 2.845151 2.845151 0.009751 -0.010907 -0.038240
|
|
2.845151 8.535452 2.845151 0.028516 -0.011252 0.038240
|
|
8.535452 8.535452 2.845151 0.028516 -0.010907 0.026531
|
|
2.845151 2.845151 8.535452 -0.028516 0.010907 -0.026531
|
|
8.535452 2.845151 8.535452 -0.028516 0.011252 -0.038240
|
|
2.845151 8.535452 8.535452 -0.009751 0.010907 0.038240
|
|
8.535452 8.535452 8.535452 -0.009751 0.011252 0.026531
|
|
2.845151 0.000000 0.000000 -0.082833 0.003292 -0.117530
|
|
8.535452 0.000000 0.000000 -0.082833 0.002946 -0.105821
|
|
2.845151 5.690301 0.000000 0.043832 0.003292 0.105821
|
|
8.535452 5.690301 0.000000 0.043832 0.002946 0.117530
|
|
2.845151 0.000000 5.690301 -0.043832 -0.002946 -0.117530
|
|
8.535452 0.000000 5.690301 -0.043832 -0.003292 -0.105821
|
|
2.845151 5.690301 5.690301 0.082833 -0.002946 0.105821
|
|
8.535452 5.690301 5.690301 0.082833 -0.003292 0.117530
|
|
0.000000 2.845151 0.000000 0.028883 -0.103332 0.076012
|
|
5.690301 2.845151 0.000000 0.028883 0.097094 -0.011240
|
|
0.000000 8.535452 0.000000 0.010118 -0.103332 0.011240
|
|
5.690301 8.535452 0.000000 0.010118 0.097094 -0.076012
|
|
0.000000 2.845151 5.690301 -0.010118 -0.097094 0.076012
|
|
5.690301 2.845151 5.690301 -0.010118 0.103332 -0.011240
|
|
0.000000 8.535452 5.690301 -0.028883 -0.097094 0.011240
|
|
5.690301 8.535452 5.690301 -0.028883 0.103332 -0.076012
|
|
0.000000 0.000000 2.845151 0.044199 0.111293 0.068049
|
|
5.690301 0.000000 2.845151 0.044199 -0.089134 0.155301
|
|
0.000000 5.690301 2.845151 -0.082466 0.111293 -0.155301
|
|
5.690301 5.690301 2.845151 -0.082466 -0.089134 -0.068049
|
|
0.000000 0.000000 8.535452 0.082466 0.089134 0.068049
|
|
5.690301 0.000000 8.535452 0.082466 -0.111293 0.155301
|
|
0.000000 5.690301 8.535452 -0.044199 0.089134 -0.155301
|
|
5.690301 5.690301 8.535452 -0.044199 -0.111293 -0.068049
|
|
|
|
134 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.095904 0.064965 -0.000866
|
|
5.690301 0.000000 0.000000 -0.095904 -0.113251 0.097005
|
|
0.000000 5.690301 0.000000 -0.006296 0.064965 -0.097005
|
|
5.690301 5.690301 0.000000 -0.006296 -0.113251 0.000866
|
|
0.000000 0.000000 5.690301 0.006296 0.113251 -0.000866
|
|
5.690301 0.000000 5.690301 0.006296 -0.064965 0.097005
|
|
0.000000 5.690301 5.690301 0.095904 0.113251 -0.097005
|
|
5.690301 5.690301 5.690301 0.095904 -0.064965 0.000866
|
|
0.000000 2.845151 2.845151 -0.073012 -0.153611 -0.019786
|
|
5.690301 2.845151 2.845151 -0.073012 0.024605 -0.117658
|
|
0.000000 8.535452 2.845151 0.057467 -0.153611 0.117658
|
|
5.690301 8.535452 2.845151 0.057467 0.024605 0.019786
|
|
0.000000 2.845151 8.535452 -0.057467 -0.024605 -0.019786
|
|
5.690301 2.845151 8.535452 -0.057467 0.153611 -0.117658
|
|
0.000000 8.535452 8.535452 0.073012 -0.024605 0.117658
|
|
5.690301 8.535452 8.535452 0.073012 0.153611 0.019786
|
|
2.845151 0.000000 2.845151 0.052577 0.095721 -0.048016
|
|
8.535452 0.000000 2.845151 0.052577 0.033286 -0.048124
|
|
2.845151 5.690301 2.845151 -0.037032 0.095721 0.048124
|
|
8.535452 5.690301 2.845151 -0.037032 0.033286 0.048016
|
|
2.845151 0.000000 8.535452 0.037032 -0.033286 -0.048016
|
|
8.535452 0.000000 8.535452 0.037032 -0.095721 -0.048124
|
|
2.845151 5.690301 8.535452 -0.052577 -0.033286 0.048124
|
|
8.535452 5.690301 8.535452 -0.052577 -0.095721 0.048016
|
|
2.845151 2.845151 0.000000 0.116339 -0.007075 0.068668
|
|
8.535452 2.845151 0.000000 0.116339 0.055360 0.068776
|
|
2.845151 8.535452 0.000000 -0.014140 -0.007075 -0.068776
|
|
8.535452 8.535452 0.000000 -0.014140 0.055360 -0.068668
|
|
2.845151 2.845151 5.690301 0.014140 -0.055360 0.068668
|
|
8.535452 2.845151 5.690301 0.014140 0.007075 0.068776
|
|
2.845151 8.535452 5.690301 -0.116339 -0.055360 -0.068776
|
|
8.535452 8.535452 5.690301 -0.116339 0.007075 -0.068668
|
|
2.845151 2.845151 2.845151 -0.071231 0.093385 0.066993
|
|
8.535452 2.845151 2.845151 -0.071231 0.032474 0.067098
|
|
2.845151 8.535452 2.845151 0.056065 0.093385 -0.067098
|
|
8.535452 8.535452 2.845151 0.056065 0.032474 -0.066993
|
|
2.845151 2.845151 8.535452 -0.056065 -0.032474 0.066993
|
|
8.535452 2.845151 8.535452 -0.056065 -0.093385 0.067098
|
|
2.845151 8.535452 8.535452 0.071231 -0.032474 -0.067098
|
|
8.535452 8.535452 8.535452 0.071231 -0.093385 -0.066993
|
|
2.845151 0.000000 0.000000 -0.093564 -0.006902 -0.046844
|
|
8.535452 0.000000 0.000000 -0.093564 0.054010 -0.046950
|
|
2.845151 5.690301 0.000000 -0.006142 -0.006902 0.046950
|
|
8.535452 5.690301 0.000000 -0.006142 0.054010 0.046844
|
|
2.845151 0.000000 5.690301 0.006142 -0.054010 -0.046844
|
|
8.535452 0.000000 5.690301 0.006142 0.006902 -0.046950
|
|
2.845151 5.690301 5.690301 0.093564 -0.054010 0.046950
|
|
8.535452 5.690301 5.690301 0.093564 0.006902 0.046844
|
|
0.000000 2.845151 0.000000 0.113501 0.063381 -0.019304
|
|
5.690301 2.845151 0.000000 0.113501 -0.110488 -0.114787
|
|
0.000000 8.535452 0.000000 -0.013795 0.063381 0.114787
|
|
5.690301 8.535452 0.000000 -0.013795 -0.110488 0.019304
|
|
0.000000 2.845151 5.690301 0.013795 0.110488 -0.019304
|
|
5.690301 2.845151 5.690301 0.013795 -0.063381 -0.114787
|
|
0.000000 8.535452 5.690301 -0.113501 0.110488 0.114787
|
|
5.690301 8.535452 5.690301 -0.113501 -0.063381 0.019304
|
|
0.000000 0.000000 2.845151 0.051294 -0.149864 -0.000845
|
|
5.690301 0.000000 2.845151 0.051294 0.024005 0.094639
|
|
0.000000 5.690301 2.845151 -0.036128 -0.149864 -0.094639
|
|
5.690301 5.690301 2.845151 -0.036128 0.024005 0.000845
|
|
0.000000 0.000000 8.535452 0.036128 -0.024005 -0.000845
|
|
5.690301 0.000000 8.535452 0.036128 0.149864 0.094639
|
|
0.000000 5.690301 8.535452 -0.051294 -0.024005 -0.094639
|
|
5.690301 5.690301 8.535452 -0.051294 0.149864 0.000845
|
|
|
|
135 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.122893 -0.010770 0.000212
|
|
5.690301 0.000000 0.000000 -0.122893 -0.018036 -0.055557
|
|
0.000000 5.690301 0.000000 -0.067878 -0.010770 0.055557
|
|
5.690301 5.690301 0.000000 -0.067878 -0.018036 -0.000212
|
|
0.000000 0.000000 5.690301 0.067878 0.018036 0.000212
|
|
5.690301 0.000000 5.690301 0.067878 0.010770 -0.055557
|
|
0.000000 5.690301 5.690301 0.122893 0.018036 0.055557
|
|
5.690301 5.690301 5.690301 0.122893 0.010770 -0.000212
|
|
0.000000 2.845151 2.845151 -0.094875 0.104215 -0.032950
|
|
5.690301 2.845151 2.845151 -0.094875 0.111481 0.022819
|
|
0.000000 8.535452 2.845151 0.033172 0.104215 -0.022819
|
|
5.690301 8.535452 2.845151 0.033172 0.111481 0.032950
|
|
0.000000 2.845151 8.535452 -0.033172 -0.111481 -0.032950
|
|
5.690301 2.845151 8.535452 -0.033172 -0.104215 0.022819
|
|
0.000000 8.535452 8.535452 0.094875 -0.111481 -0.022819
|
|
5.690301 8.535452 8.535452 0.094875 -0.104215 0.032950
|
|
2.845151 0.000000 2.845151 0.058359 -0.168448 0.032438
|
|
8.535452 0.000000 2.845151 0.058359 -0.047249 0.022908
|
|
2.845151 5.690301 2.845151 0.003344 -0.168448 -0.022908
|
|
8.535452 5.690301 2.845151 0.003344 -0.047249 -0.032438
|
|
2.845151 0.000000 8.535452 -0.003344 0.047249 0.032438
|
|
8.535452 0.000000 8.535452 -0.003344 0.168448 0.022908
|
|
2.845151 5.690301 8.535452 -0.058359 0.047249 -0.022908
|
|
8.535452 5.690301 8.535452 -0.058359 0.168448 -0.032438
|
|
2.845151 2.845151 0.000000 0.159409 0.075003 0.000300
|
|
8.535452 2.845151 0.000000 0.159409 -0.046197 0.009831
|
|
2.845151 8.535452 0.000000 0.031362 0.075003 -0.009831
|
|
8.535452 8.535452 0.000000 0.031362 -0.046197 -0.000300
|
|
2.845151 2.845151 5.690301 -0.031362 0.046197 0.000300
|
|
8.535452 2.845151 5.690301 -0.031362 -0.075003 0.009831
|
|
2.845151 8.535452 5.690301 -0.159409 0.046197 -0.009831
|
|
8.535452 8.535452 5.690301 -0.159409 -0.075003 -0.000300
|
|
2.845151 2.845151 2.845151 -0.092560 -0.164338 0.000293
|
|
8.535452 2.845151 2.845151 -0.092560 -0.046096 0.009591
|
|
2.845151 8.535452 2.845151 0.032362 -0.164338 -0.009591
|
|
8.535452 8.535452 2.845151 0.032362 -0.046096 -0.000293
|
|
2.845151 2.845151 8.535452 -0.032362 0.046096 0.000293
|
|
8.535452 2.845151 8.535452 -0.032362 0.164338 0.009591
|
|
2.845151 8.535452 8.535452 0.092560 0.046096 -0.009591
|
|
8.535452 8.535452 8.535452 0.092560 0.164338 -0.000293
|
|
2.845151 0.000000 0.000000 -0.119894 0.073173 0.031646
|
|
8.535452 0.000000 0.000000 -0.119894 -0.045070 0.022349
|
|
2.845151 5.690301 0.000000 -0.066222 0.073173 -0.022349
|
|
8.535452 5.690301 0.000000 -0.066222 -0.045070 -0.031646
|
|
2.845151 0.000000 5.690301 0.066222 0.045070 0.031646
|
|
8.535452 0.000000 5.690301 0.066222 -0.073173 0.022349
|
|
2.845151 5.690301 5.690301 0.119894 0.045070 -0.022349
|
|
8.535452 5.690301 5.690301 0.119894 -0.073173 -0.031646
|
|
0.000000 2.845151 0.000000 0.155520 -0.010507 -0.032146
|
|
5.690301 2.845151 0.000000 0.155520 -0.017596 0.022262
|
|
0.000000 8.535452 0.000000 0.030597 -0.010507 -0.022262
|
|
5.690301 8.535452 0.000000 0.030597 -0.017596 0.032146
|
|
0.000000 2.845151 5.690301 -0.030597 0.017596 -0.032146
|
|
5.690301 2.845151 5.690301 -0.030597 0.010507 0.022262
|
|
0.000000 8.535452 5.690301 -0.155520 0.017596 -0.022262
|
|
5.690301 8.535452 5.690301 -0.155520 0.010507 0.032146
|
|
0.000000 0.000000 2.845151 0.056935 0.101673 0.000206
|
|
5.690301 0.000000 2.845151 0.056935 0.108761 -0.054202
|
|
0.000000 5.690301 2.845151 0.003263 0.101673 0.054202
|
|
5.690301 5.690301 2.845151 0.003263 0.108761 -0.000206
|
|
0.000000 0.000000 8.535452 -0.003263 -0.108761 0.000206
|
|
5.690301 0.000000 8.535452 -0.003263 -0.101673 -0.054202
|
|
0.000000 5.690301 8.535452 -0.056935 -0.108761 0.054202
|
|
5.690301 5.690301 8.535452 -0.056935 -0.101673 -0.000206
|
|
|
|
136 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.009107 -0.091539 0.002724
|
|
5.690301 0.000000 0.000000 -0.009107 -0.077574 -0.013802
|
|
0.000000 5.690301 0.000000 -0.051390 -0.091539 0.013802
|
|
5.690301 5.690301 0.000000 -0.051390 -0.077574 -0.002724
|
|
0.000000 0.000000 5.690301 0.051390 0.077574 0.002724
|
|
5.690301 0.000000 5.690301 0.051390 0.091539 -0.013802
|
|
0.000000 5.690301 5.690301 0.009107 0.077574 0.013802
|
|
5.690301 5.690301 5.690301 0.009107 0.091539 -0.002724
|
|
0.000000 2.845151 2.845151 0.077211 0.046651 -0.033147
|
|
5.690301 2.845151 2.845151 0.077211 0.032686 -0.016622
|
|
0.000000 8.535452 2.845151 0.006175 0.046651 0.016622
|
|
5.690301 8.535452 2.845151 0.006175 0.032686 0.033147
|
|
0.000000 2.845151 8.535452 -0.006175 -0.032686 -0.033147
|
|
5.690301 2.845151 8.535452 -0.006175 -0.046651 -0.016622
|
|
0.000000 8.535452 8.535452 -0.077211 -0.032686 0.016622
|
|
5.690301 8.535452 8.535452 -0.077211 -0.046651 0.033147
|
|
2.845151 0.000000 2.845151 -0.062834 0.029171 -0.110352
|
|
8.535452 0.000000 2.845151 -0.062834 -0.108508 0.121430
|
|
2.845151 5.690301 2.845151 -0.020552 0.029171 -0.121430
|
|
8.535452 5.690301 2.845151 -0.020552 -0.108508 0.110352
|
|
2.845151 0.000000 8.535452 0.020552 0.108508 -0.110352
|
|
8.535452 0.000000 8.535452 0.020552 -0.029171 0.121430
|
|
2.845151 5.690301 8.535452 0.062834 0.108508 -0.121430
|
|
8.535452 5.690301 8.535452 0.062834 -0.029171 0.110352
|
|
2.845151 2.845151 0.000000 -0.005270 0.015717 0.140776
|
|
8.535452 2.845151 0.000000 -0.005270 0.153396 -0.091007
|
|
2.845151 8.535452 0.000000 0.065767 0.015717 0.091007
|
|
8.535452 8.535452 0.000000 0.065767 0.153396 -0.140776
|
|
2.845151 2.845151 5.690301 -0.065767 -0.153396 0.140776
|
|
8.535452 2.845151 5.690301 -0.065767 -0.015717 -0.091007
|
|
2.845151 8.535452 5.690301 0.005270 -0.153396 0.091007
|
|
8.535452 8.535452 5.690301 0.005270 -0.015717 -0.140776
|
|
2.845151 2.845151 2.845151 0.075327 0.028459 0.137341
|
|
8.535452 2.845151 2.845151 0.075327 -0.105860 -0.088786
|
|
2.845151 8.535452 2.845151 0.006024 0.028459 0.088786
|
|
8.535452 8.535452 2.845151 0.006024 -0.105860 -0.137341
|
|
2.845151 2.845151 8.535452 -0.006024 0.105860 0.137341
|
|
8.535452 2.845151 8.535452 -0.006024 -0.028459 -0.088786
|
|
2.845151 8.535452 8.535452 -0.075327 0.105860 0.088786
|
|
8.535452 8.535452 8.535452 -0.075327 -0.028459 -0.137341
|
|
2.845151 0.000000 0.000000 -0.008885 0.015334 -0.107660
|
|
8.535452 0.000000 0.000000 -0.008885 0.149653 0.118468
|
|
2.845151 5.690301 0.000000 -0.050136 0.015334 -0.118468
|
|
8.535452 5.690301 0.000000 -0.050136 0.149653 0.107660
|
|
2.845151 0.000000 5.690301 0.050136 -0.149653 -0.107660
|
|
8.535452 0.000000 5.690301 0.050136 -0.015334 0.118468
|
|
2.845151 5.690301 5.690301 0.008885 -0.149653 -0.118468
|
|
8.535452 5.690301 5.690301 0.008885 -0.015334 0.107660
|
|
0.000000 2.845151 0.000000 -0.005141 -0.089305 -0.032339
|
|
5.690301 2.845151 0.000000 -0.005141 -0.075682 -0.016216
|
|
0.000000 8.535452 0.000000 0.064162 -0.089305 0.016216
|
|
5.690301 8.535452 0.000000 0.064162 -0.075682 0.032339
|
|
0.000000 2.845151 5.690301 -0.064162 0.075682 -0.032339
|
|
5.690301 2.845151 5.690301 -0.064162 0.089305 -0.016216
|
|
0.000000 8.535452 5.690301 0.005141 0.075682 0.016216
|
|
5.690301 8.535452 5.690301 0.005141 0.089305 0.032339
|
|
0.000000 0.000000 2.845151 -0.061301 0.045513 0.002657
|
|
5.690301 0.000000 2.845151 -0.061301 0.031889 -0.013465
|
|
0.000000 5.690301 2.845151 -0.020050 0.045513 0.013465
|
|
5.690301 5.690301 2.845151 -0.020050 0.031889 -0.002657
|
|
0.000000 0.000000 8.535452 0.020050 -0.031889 0.002657
|
|
5.690301 0.000000 8.535452 0.020050 -0.045513 -0.013465
|
|
0.000000 5.690301 8.535452 0.061301 -0.031889 0.013465
|
|
5.690301 5.690301 8.535452 0.061301 -0.045513 -0.002657
|
|
|
|
137 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.060105 -0.000949 0.000060
|
|
5.690301 0.000000 0.000000 -0.060105 -0.128413 0.025722
|
|
0.000000 5.690301 0.000000 0.094292 -0.000949 -0.025722
|
|
5.690301 5.690301 0.000000 0.094292 -0.128413 -0.000060
|
|
0.000000 0.000000 5.690301 -0.094292 0.128413 0.000060
|
|
5.690301 0.000000 5.690301 -0.094292 0.000949 0.025722
|
|
0.000000 5.690301 5.690301 0.060105 0.128413 -0.025722
|
|
5.690301 5.690301 5.690301 0.060105 0.000949 -0.000060
|
|
0.000000 2.845151 2.845151 0.125793 -0.035817 0.018738
|
|
5.690301 2.845151 2.845151 0.125793 0.091647 -0.006924
|
|
0.000000 8.535452 2.845151 -0.088999 -0.035817 0.006924
|
|
5.690301 8.535452 2.845151 -0.088999 0.091647 -0.018738
|
|
0.000000 2.845151 8.535452 0.088999 -0.091647 0.018738
|
|
5.690301 2.845151 8.535452 0.088999 0.035817 -0.006924
|
|
0.000000 8.535452 8.535452 -0.125793 -0.091647 0.006924
|
|
5.690301 8.535452 8.535452 -0.125793 0.035817 -0.018738
|
|
2.845151 0.000000 2.845151 0.058802 -0.083001 0.025484
|
|
8.535452 0.000000 2.845151 0.058802 0.027172 -0.051267
|
|
2.845151 5.690301 2.845151 -0.095596 -0.083001 0.051267
|
|
8.535452 5.690301 2.845151 -0.095596 0.027172 -0.025484
|
|
2.845151 0.000000 8.535452 0.095596 -0.027172 0.025484
|
|
8.535452 0.000000 8.535452 0.095596 0.083001 -0.051267
|
|
2.845151 5.690301 8.535452 -0.058802 -0.027172 0.051267
|
|
8.535452 5.690301 8.535452 -0.058802 0.083001 -0.025484
|
|
2.845151 2.845151 0.000000 -0.124489 0.119767 -0.044282
|
|
8.535452 2.845151 0.000000 -0.124489 0.009594 0.032469
|
|
2.845151 8.535452 0.000000 0.090303 0.119767 -0.032469
|
|
8.535452 8.535452 0.000000 0.090303 0.009594 0.044282
|
|
2.845151 2.845151 5.690301 -0.090303 -0.009594 -0.044282
|
|
8.535452 2.845151 5.690301 -0.090303 -0.119767 0.032469
|
|
2.845151 8.535452 5.690301 0.124489 -0.009594 -0.032469
|
|
8.535452 8.535452 5.690301 0.124489 -0.119767 0.044282
|
|
2.845151 2.845151 2.845151 0.122724 -0.080976 -0.043202
|
|
8.535452 2.845151 2.845151 0.122724 0.026509 0.031677
|
|
2.845151 8.535452 2.845151 -0.086828 -0.080976 -0.031677
|
|
8.535452 8.535452 2.845151 -0.086828 0.026509 0.043202
|
|
2.845151 2.845151 8.535452 0.086828 -0.026509 -0.043202
|
|
8.535452 2.845151 8.535452 0.086828 0.080976 0.031677
|
|
2.845151 8.535452 8.535452 -0.122724 -0.026509 -0.031677
|
|
8.535452 8.535452 8.535452 -0.122724 0.080976 0.043202
|
|
2.845151 0.000000 0.000000 -0.058639 0.116845 0.024862
|
|
8.535452 0.000000 0.000000 -0.058639 0.009360 -0.050016
|
|
2.845151 5.690301 0.000000 0.091992 0.116845 0.050016
|
|
8.535452 5.690301 0.000000 0.091992 0.009360 -0.024862
|
|
2.845151 0.000000 5.690301 -0.091992 -0.009360 0.024862
|
|
8.535452 0.000000 5.690301 -0.091992 -0.116845 -0.050016
|
|
2.845151 5.690301 5.690301 0.058639 -0.009360 0.050016
|
|
8.535452 5.690301 5.690301 0.058639 -0.116845 -0.024862
|
|
0.000000 2.845151 0.000000 -0.121452 -0.000926 0.018281
|
|
5.690301 2.845151 0.000000 -0.121452 -0.125280 -0.006755
|
|
0.000000 8.535452 0.000000 0.088100 -0.000926 0.006755
|
|
5.690301 8.535452 0.000000 0.088100 -0.125280 -0.018281
|
|
0.000000 2.845151 5.690301 -0.088100 0.125280 0.018281
|
|
5.690301 2.845151 5.690301 -0.088100 0.000926 -0.006755
|
|
0.000000 8.535452 5.690301 0.121452 0.125280 0.006755
|
|
5.690301 8.535452 5.690301 0.121452 0.000926 -0.018281
|
|
0.000000 0.000000 2.845151 0.057367 -0.034943 0.000059
|
|
5.690301 0.000000 2.845151 0.057367 0.089411 0.025095
|
|
0.000000 5.690301 2.845151 -0.093263 -0.034943 -0.025095
|
|
5.690301 5.690301 2.845151 -0.093263 0.089411 -0.000059
|
|
0.000000 0.000000 8.535452 0.093263 -0.089411 0.000059
|
|
5.690301 0.000000 8.535452 0.093263 0.034943 0.025095
|
|
0.000000 5.690301 8.535452 -0.057367 -0.089411 -0.025095
|
|
5.690301 5.690301 8.535452 -0.057367 0.034943 -0.000059
|
|
|
|
138 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.051495 0.020322 -0.001686
|
|
5.690301 0.000000 0.000000 -0.051495 -0.038113 -0.045549
|
|
0.000000 5.690301 0.000000 -0.015269 0.020322 0.045549
|
|
5.690301 5.690301 0.000000 -0.015269 -0.038113 0.001686
|
|
0.000000 0.000000 5.690301 0.015269 0.038113 -0.001686
|
|
5.690301 0.000000 5.690301 0.015269 -0.020322 -0.045549
|
|
0.000000 5.690301 5.690301 0.051495 0.038113 0.045549
|
|
5.690301 5.690301 5.690301 0.051495 -0.020322 0.001686
|
|
0.000000 2.845151 2.845151 0.033567 -0.100429 0.089093
|
|
5.690301 2.845151 2.845151 0.033567 -0.041994 0.132957
|
|
0.000000 8.535452 2.845151 0.098356 -0.100429 -0.132957
|
|
5.690301 8.535452 2.845151 0.098356 -0.041994 -0.089093
|
|
0.000000 2.845151 8.535452 -0.098356 0.041994 0.089093
|
|
5.690301 2.845151 8.535452 -0.098356 0.100429 0.132957
|
|
0.000000 8.535452 8.535452 -0.033567 0.041994 -0.132957
|
|
5.690301 8.535452 8.535452 -0.033567 0.100429 -0.089093
|
|
2.845151 0.000000 2.845151 -0.047848 0.017126 -0.030090
|
|
8.535452 0.000000 2.845151 -0.047848 0.125296 0.077326
|
|
2.845151 5.690301 2.845151 -0.084074 0.017126 -0.077326
|
|
8.535452 5.690301 2.845151 -0.084074 0.125296 0.030090
|
|
2.845151 0.000000 8.535452 0.084074 -0.125296 -0.030090
|
|
8.535452 0.000000 8.535452 0.084074 -0.017126 0.077326
|
|
2.845151 5.690301 8.535452 0.047848 -0.125296 -0.077326
|
|
8.535452 5.690301 8.535452 0.047848 -0.017126 0.030090
|
|
2.845151 2.845151 0.000000 0.065777 0.062981 -0.057317
|
|
8.535452 2.845151 0.000000 0.065777 -0.045190 -0.164733
|
|
2.845151 8.535452 0.000000 0.000988 0.062981 0.164733
|
|
8.535452 8.535452 0.000000 0.000988 -0.045190 0.057317
|
|
2.845151 2.845151 5.690301 -0.000988 0.045190 -0.057317
|
|
8.535452 2.845151 5.690301 -0.000988 -0.062981 -0.164733
|
|
2.845151 8.535452 5.690301 -0.065777 0.045190 0.164733
|
|
8.535452 8.535452 5.690301 -0.065777 -0.062981 0.057317
|
|
2.845151 2.845151 2.845151 0.032748 0.016708 -0.055919
|
|
8.535452 2.845151 2.845151 0.032748 0.122240 -0.160714
|
|
2.845151 8.535452 2.845151 0.095956 0.016708 0.160714
|
|
8.535452 8.535452 2.845151 0.095956 0.122240 0.055919
|
|
2.845151 2.845151 8.535452 -0.095956 -0.122240 -0.055919
|
|
8.535452 2.845151 8.535452 -0.095956 -0.016708 -0.160714
|
|
2.845151 8.535452 8.535452 -0.032748 -0.122240 0.160714
|
|
8.535452 8.535452 8.535452 -0.032748 -0.016708 0.055919
|
|
2.845151 0.000000 0.000000 -0.050239 0.061444 -0.029356
|
|
8.535452 0.000000 0.000000 -0.050239 -0.044087 0.075439
|
|
2.845151 5.690301 0.000000 -0.014897 0.061444 -0.075439
|
|
8.535452 5.690301 0.000000 -0.014897 -0.044087 0.029356
|
|
2.845151 0.000000 5.690301 0.014897 0.044087 -0.029356
|
|
8.535452 0.000000 5.690301 0.014897 -0.061444 0.075439
|
|
2.845151 5.690301 5.690301 0.050239 0.044087 -0.075439
|
|
8.535452 5.690301 5.690301 0.050239 -0.061444 0.029356
|
|
0.000000 2.845151 0.000000 0.064172 0.019826 0.086920
|
|
5.690301 2.845151 0.000000 0.064172 -0.037183 0.129713
|
|
0.000000 8.535452 0.000000 0.000964 0.019826 -0.129713
|
|
5.690301 8.535452 0.000000 0.000964 -0.037183 -0.086920
|
|
0.000000 2.845151 5.690301 -0.000964 0.037183 0.086920
|
|
5.690301 2.845151 5.690301 -0.000964 -0.019826 0.129713
|
|
0.000000 8.535452 5.690301 -0.064172 0.037183 -0.129713
|
|
5.690301 8.535452 5.690301 -0.064172 -0.019826 -0.086920
|
|
0.000000 0.000000 2.845151 -0.046681 -0.097979 -0.001645
|
|
5.690301 0.000000 2.845151 -0.046681 -0.040969 -0.044438
|
|
0.000000 5.690301 2.845151 -0.082023 -0.097979 0.044438
|
|
5.690301 5.690301 2.845151 -0.082023 -0.040969 0.001645
|
|
0.000000 0.000000 8.535452 0.082023 0.040969 -0.001645
|
|
5.690301 0.000000 8.535452 0.082023 0.097979 -0.044438
|
|
0.000000 5.690301 8.535452 0.046681 0.040969 0.044438
|
|
5.690301 5.690301 8.535452 0.046681 0.097979 0.001645
|
|
|
|
139 f = 3.476289 THz 21.842170 2PiTHz 115.956524 cm-1 14.376782 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.012046 0.076351 0.008216
|
|
5.690301 0.000000 0.000000 0.012046 0.009755 0.010805
|
|
0.000000 5.690301 0.000000 0.137475 0.076351 -0.010805
|
|
5.690301 5.690301 0.000000 0.137475 0.009755 -0.008216
|
|
0.000000 0.000000 5.690301 -0.137475 -0.009755 0.008216
|
|
5.690301 0.000000 5.690301 -0.137475 -0.076351 0.010805
|
|
0.000000 5.690301 5.690301 -0.012046 -0.009755 -0.010805
|
|
5.690301 5.690301 5.690301 -0.012046 -0.076351 -0.008216
|
|
0.000000 2.845151 2.845151 -0.100832 -0.010222 0.017511
|
|
5.690301 2.845151 2.845151 -0.100832 0.056374 0.014922
|
|
0.000000 8.535452 2.845151 -0.074158 -0.010222 -0.014922
|
|
5.690301 8.535452 2.845151 -0.074158 0.056374 -0.017511
|
|
0.000000 2.845151 8.535452 0.074158 -0.056374 0.017511
|
|
5.690301 2.845151 8.535452 0.074158 0.010222 0.014922
|
|
0.000000 8.535452 8.535452 0.100832 -0.056374 -0.014922
|
|
5.690301 8.535452 8.535452 0.100832 0.010222 -0.017511
|
|
2.845151 0.000000 2.845151 0.150209 -0.035234 -0.112799
|
|
8.535452 0.000000 2.845151 0.150209 -0.010918 0.093778
|
|
2.845151 5.690301 2.845151 0.024781 -0.035234 -0.093778
|
|
8.535452 5.690301 2.845151 0.024781 -0.010918 0.112799
|
|
2.845151 0.000000 8.535452 -0.024781 0.010918 -0.112799
|
|
8.535452 0.000000 8.535452 -0.024781 0.035234 0.093778
|
|
2.845151 5.690301 8.535452 -0.150209 0.010918 -0.093778
|
|
8.535452 5.690301 8.535452 -0.150209 0.035234 0.112799
|
|
2.845151 2.845151 0.000000 -0.061424 -0.030895 0.087072
|
|
8.535452 2.845151 0.000000 -0.061424 -0.055211 -0.119505
|
|
2.845151 8.535452 0.000000 -0.088098 -0.030895 0.119505
|
|
8.535452 8.535452 0.000000 -0.088098 -0.055211 -0.087072
|
|
2.845151 2.845151 5.690301 0.088098 0.055211 0.087072
|
|
8.535452 2.845151 5.690301 0.088098 0.030895 -0.119505
|
|
2.845151 8.535452 5.690301 0.061424 0.055211 0.119505
|
|
8.535452 8.535452 5.690301 0.061424 0.030895 -0.087072
|
|
2.845151 2.845151 2.845151 -0.098372 -0.034374 0.084948
|
|
8.535452 2.845151 2.845151 -0.098372 -0.010652 -0.116589
|
|
2.845151 8.535452 2.845151 -0.072349 -0.034374 0.116589
|
|
8.535452 8.535452 2.845151 -0.072349 -0.010652 -0.084948
|
|
2.845151 2.845151 8.535452 0.072349 0.010652 0.084948
|
|
8.535452 2.845151 8.535452 0.072349 0.034374 -0.116589
|
|
2.845151 8.535452 8.535452 0.098372 0.010652 0.116589
|
|
8.535452 8.535452 8.535452 0.098372 0.034374 -0.084948
|
|
2.845151 0.000000 0.000000 0.011753 -0.030141 -0.110047
|
|
8.535452 0.000000 0.000000 0.011753 -0.053864 0.091490
|
|
2.845151 5.690301 0.000000 0.134121 -0.030141 -0.091490
|
|
8.535452 5.690301 0.000000 0.134121 -0.053864 0.110047
|
|
2.845151 0.000000 5.690301 -0.134121 0.053864 -0.110047
|
|
8.535452 0.000000 5.690301 -0.134121 0.030141 0.091490
|
|
2.845151 5.690301 5.690301 -0.011753 0.053864 -0.091490
|
|
8.535452 5.690301 5.690301 -0.011753 0.030141 0.110047
|
|
0.000000 2.845151 0.000000 -0.059925 0.074488 0.017083
|
|
5.690301 2.845151 0.000000 -0.059925 0.009517 0.014558
|
|
0.000000 8.535452 0.000000 -0.085948 0.074488 -0.014558
|
|
5.690301 8.535452 0.000000 -0.085948 0.009517 -0.017083
|
|
0.000000 2.845151 5.690301 0.085948 -0.009517 0.017083
|
|
5.690301 2.845151 5.690301 0.085948 -0.074488 0.014558
|
|
0.000000 8.535452 5.690301 0.059925 -0.009517 -0.014558
|
|
5.690301 8.535452 5.690301 0.059925 -0.074488 -0.017083
|
|
0.000000 0.000000 2.845151 0.146545 -0.009973 0.008016
|
|
5.690301 0.000000 2.845151 0.146545 0.054999 0.010541
|
|
0.000000 5.690301 2.845151 0.024177 -0.009973 -0.010541
|
|
5.690301 5.690301 2.845151 0.024177 0.054999 -0.008016
|
|
0.000000 0.000000 8.535452 -0.024177 -0.054999 0.008016
|
|
5.690301 0.000000 8.535452 -0.024177 0.009973 0.010541
|
|
0.000000 5.690301 8.535452 -0.146545 -0.054999 -0.010541
|
|
5.690301 5.690301 8.535452 -0.146545 0.009973 -0.008016
|
|
|
|
140 f = 3.268744 THz 20.538127 2PiTHz 109.033573 cm-1 13.518445 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 0.104232 0.143849 -0.015218
|
|
8.535452 2.845151 2.845151 -0.104232 -0.143849 0.015218
|
|
2.845151 8.535452 2.845151 -0.104232 -0.143849 0.015218
|
|
8.535452 8.535452 2.845151 0.104232 0.143849 -0.015218
|
|
2.845151 2.845151 8.535452 -0.104232 -0.143849 0.015218
|
|
8.535452 2.845151 8.535452 0.104232 0.143849 -0.015218
|
|
2.845151 8.535452 8.535452 0.104232 0.143849 -0.015218
|
|
8.535452 8.535452 8.535452 -0.104232 -0.143849 0.015218
|
|
2.845151 0.000000 0.000000 0.141130 0.059662 0.032045
|
|
8.535452 0.000000 0.000000 -0.141130 -0.059662 -0.032045
|
|
2.845151 5.690301 0.000000 -0.141130 -0.059662 -0.032045
|
|
8.535452 5.690301 0.000000 0.141130 0.059662 0.032045
|
|
2.845151 0.000000 5.690301 -0.141130 -0.059662 -0.032045
|
|
8.535452 0.000000 5.690301 0.141130 0.059662 0.032045
|
|
2.845151 5.690301 5.690301 0.141130 0.059662 0.032045
|
|
8.535452 5.690301 5.690301 -0.141130 -0.059662 -0.032045
|
|
0.000000 2.845151 0.000000 -0.074881 -0.151731 -0.052845
|
|
5.690301 2.845151 0.000000 0.074881 0.151731 0.052845
|
|
0.000000 8.535452 0.000000 0.074881 0.151731 0.052845
|
|
5.690301 8.535452 0.000000 -0.074881 -0.151731 -0.052845
|
|
0.000000 2.845151 5.690301 0.074881 0.151731 0.052845
|
|
5.690301 2.845151 5.690301 -0.074881 -0.151731 -0.052845
|
|
0.000000 8.535452 5.690301 -0.074881 -0.151731 -0.052845
|
|
5.690301 8.535452 5.690301 0.074881 0.151731 0.052845
|
|
0.000000 0.000000 2.845151 0.111804 0.157077 0.010601
|
|
5.690301 0.000000 2.845151 -0.111804 -0.157077 -0.010601
|
|
0.000000 5.690301 2.845151 -0.111804 -0.157077 -0.010601
|
|
5.690301 5.690301 2.845151 0.111804 0.157077 0.010601
|
|
0.000000 0.000000 8.535452 -0.111804 -0.157077 -0.010601
|
|
5.690301 0.000000 8.535452 0.111804 0.157077 0.010601
|
|
0.000000 5.690301 8.535452 0.111804 0.157077 0.010601
|
|
5.690301 5.690301 8.535452 -0.111804 -0.157077 -0.010601
|
|
|
|
141 f = 3.268744 THz 20.538127 2PiTHz 109.033573 cm-1 13.518445 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.154878 -0.001418 -0.070427
|
|
8.535452 2.845151 2.845151 0.154878 0.001418 0.070427
|
|
2.845151 8.535452 2.845151 0.154878 0.001418 0.070427
|
|
8.535452 8.535452 2.845151 -0.154878 -0.001418 -0.070427
|
|
2.845151 2.845151 8.535452 0.154878 0.001418 0.070427
|
|
8.535452 2.845151 8.535452 -0.154878 -0.001418 -0.070427
|
|
2.845151 8.535452 8.535452 -0.154878 -0.001418 -0.070427
|
|
8.535452 8.535452 8.535452 0.154878 0.001418 0.070427
|
|
2.845151 0.000000 0.000000 -0.121118 0.000471 -0.080930
|
|
8.535452 0.000000 0.000000 0.121118 -0.000471 0.080930
|
|
2.845151 5.690301 0.000000 0.121118 -0.000471 0.080930
|
|
8.535452 5.690301 0.000000 -0.121118 0.000471 -0.080930
|
|
2.845151 0.000000 5.690301 0.121118 -0.000471 0.080930
|
|
8.535452 0.000000 5.690301 -0.121118 0.000471 -0.080930
|
|
2.845151 5.690301 5.690301 -0.121118 0.000471 -0.080930
|
|
8.535452 5.690301 5.690301 0.121118 -0.000471 0.080930
|
|
0.000000 2.845151 0.000000 -0.070898 0.012079 -0.217891
|
|
5.690301 2.845151 0.000000 0.070898 -0.012079 0.217891
|
|
0.000000 8.535452 0.000000 0.070898 -0.012079 0.217891
|
|
5.690301 8.535452 0.000000 -0.070898 0.012079 -0.217891
|
|
0.000000 2.845151 5.690301 0.070898 -0.012079 0.217891
|
|
5.690301 2.845151 5.690301 -0.070898 0.012079 -0.217891
|
|
0.000000 8.535452 5.690301 -0.070898 0.012079 -0.217891
|
|
5.690301 8.535452 5.690301 0.070898 -0.012079 0.217891
|
|
0.000000 0.000000 2.845151 0.079513 0.063012 0.109039
|
|
5.690301 0.000000 2.845151 -0.079513 -0.063012 -0.109039
|
|
0.000000 5.690301 2.845151 -0.079513 -0.063012 -0.109039
|
|
5.690301 5.690301 2.845151 0.079513 0.063012 0.109039
|
|
0.000000 0.000000 8.535452 -0.079513 -0.063012 -0.109039
|
|
5.690301 0.000000 8.535452 0.079513 0.063012 0.109039
|
|
0.000000 5.690301 8.535452 0.079513 0.063012 0.109039
|
|
5.690301 5.690301 8.535452 -0.079513 -0.063012 -0.109039
|
|
|
|
142 f = 3.268744 THz 20.538127 2PiTHz 109.033573 cm-1 13.518445 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 0.004017 0.003977 -0.117606
|
|
8.535452 2.845151 2.845151 -0.004017 -0.003977 0.117606
|
|
2.845151 8.535452 2.845151 -0.004017 -0.003977 0.117606
|
|
8.535452 8.535452 2.845151 0.004017 0.003977 -0.117606
|
|
2.845151 2.845151 8.535452 -0.004017 -0.003977 0.117606
|
|
8.535452 2.845151 8.535452 0.004017 0.003977 -0.117606
|
|
2.845151 8.535452 8.535452 0.004017 0.003977 -0.117606
|
|
8.535452 8.535452 8.535452 -0.004017 -0.003977 0.117606
|
|
2.845151 0.000000 0.000000 0.017368 0.014256 -0.162866
|
|
8.535452 0.000000 0.000000 -0.017368 -0.014256 0.162866
|
|
2.845151 5.690301 0.000000 -0.017368 -0.014256 0.162866
|
|
8.535452 5.690301 0.000000 0.017368 0.014256 -0.162866
|
|
2.845151 0.000000 5.690301 -0.017368 -0.014256 0.162866
|
|
8.535452 0.000000 5.690301 0.017368 0.014256 -0.162866
|
|
2.845151 5.690301 5.690301 0.017368 0.014256 -0.162866
|
|
8.535452 5.690301 5.690301 -0.017368 -0.014256 0.162866
|
|
0.000000 2.845151 0.000000 -0.131862 0.001779 0.140762
|
|
5.690301 2.845151 0.000000 0.131862 -0.001779 -0.140762
|
|
0.000000 8.535452 0.000000 0.131862 -0.001779 -0.140762
|
|
5.690301 8.535452 0.000000 -0.131862 0.001779 0.140762
|
|
0.000000 2.845151 5.690301 0.131862 -0.001779 -0.140762
|
|
5.690301 2.845151 5.690301 -0.131862 0.001779 0.140762
|
|
0.000000 8.535452 5.690301 -0.131862 0.001779 0.140762
|
|
5.690301 8.535452 5.690301 0.131862 -0.001779 -0.140762
|
|
0.000000 0.000000 2.845151 0.166842 -0.136745 -0.019146
|
|
5.690301 0.000000 2.845151 -0.166842 0.136745 0.019146
|
|
0.000000 5.690301 2.845151 -0.166842 0.136745 0.019146
|
|
5.690301 5.690301 2.845151 0.166842 -0.136745 -0.019146
|
|
0.000000 0.000000 8.535452 -0.166842 0.136745 0.019146
|
|
5.690301 0.000000 8.535452 0.166842 -0.136745 -0.019146
|
|
0.000000 5.690301 8.535452 0.166842 -0.136745 -0.019146
|
|
5.690301 5.690301 8.535452 -0.166842 0.136745 0.019146
|
|
|
|
143 f = 3.268744 THz 20.538127 2PiTHz 109.033573 cm-1 13.518445 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.089293 0.146864 0.127355
|
|
8.535452 2.845151 2.845151 0.089293 -0.146864 -0.127355
|
|
2.845151 8.535452 2.845151 0.089293 -0.146864 -0.127355
|
|
8.535452 8.535452 2.845151 -0.089293 0.146864 0.127355
|
|
2.845151 2.845151 8.535452 0.089293 -0.146864 -0.127355
|
|
8.535452 2.845151 8.535452 -0.089293 0.146864 0.127355
|
|
2.845151 8.535452 8.535452 -0.089293 0.146864 0.127355
|
|
8.535452 8.535452 8.535452 0.089293 -0.146864 -0.127355
|
|
2.845151 0.000000 0.000000 -0.057461 0.201841 0.117128
|
|
8.535452 0.000000 0.000000 0.057461 -0.201841 -0.117128
|
|
2.845151 5.690301 0.000000 0.057461 -0.201841 -0.117128
|
|
8.535452 5.690301 0.000000 -0.057461 0.201841 0.117128
|
|
2.845151 0.000000 5.690301 0.057461 -0.201841 -0.117128
|
|
8.535452 0.000000 5.690301 -0.057461 0.201841 0.117128
|
|
2.845151 5.690301 5.690301 -0.057461 0.201841 0.117128
|
|
8.535452 5.690301 5.690301 0.057461 -0.201841 -0.117128
|
|
0.000000 2.845151 0.000000 -0.074486 0.057828 0.017461
|
|
5.690301 2.845151 0.000000 0.074486 -0.057828 -0.017461
|
|
0.000000 8.535452 0.000000 0.074486 -0.057828 -0.017461
|
|
5.690301 8.535452 0.000000 -0.074486 0.057828 0.017461
|
|
0.000000 2.845151 5.690301 0.074486 -0.057828 -0.017461
|
|
5.690301 2.845151 5.690301 -0.074486 0.057828 0.017461
|
|
0.000000 8.535452 5.690301 -0.074486 0.057828 0.017461
|
|
5.690301 8.535452 5.690301 0.074486 -0.057828 -0.017461
|
|
0.000000 0.000000 2.845151 0.029736 -0.106754 -0.000366
|
|
5.690301 0.000000 2.845151 -0.029736 0.106754 0.000366
|
|
0.000000 5.690301 2.845151 -0.029736 0.106754 0.000366
|
|
5.690301 5.690301 2.845151 0.029736 -0.106754 -0.000366
|
|
0.000000 0.000000 8.535452 -0.029736 0.106754 0.000366
|
|
5.690301 0.000000 8.535452 0.029736 -0.106754 -0.000366
|
|
0.000000 5.690301 8.535452 0.029736 -0.106754 -0.000366
|
|
5.690301 5.690301 8.535452 -0.029736 0.106754 0.000366
|
|
|
|
144 f = 3.268744 THz 20.538127 2PiTHz 109.033573 cm-1 13.518445 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 -0.119362 -0.123122 -0.044757
|
|
8.535452 2.845151 2.845151 0.119362 0.123122 0.044757
|
|
2.845151 8.535452 2.845151 0.119362 0.123122 0.044757
|
|
8.535452 8.535452 2.845151 -0.119362 -0.123122 -0.044757
|
|
2.845151 2.845151 8.535452 0.119362 0.123122 0.044757
|
|
8.535452 2.845151 8.535452 -0.119362 -0.123122 -0.044757
|
|
2.845151 8.535452 8.535452 -0.119362 -0.123122 -0.044757
|
|
8.535452 8.535452 8.535452 0.119362 0.123122 0.044757
|
|
2.845151 0.000000 0.000000 0.145470 0.072396 0.025958
|
|
8.535452 0.000000 0.000000 -0.145470 -0.072396 -0.025958
|
|
2.845151 5.690301 0.000000 -0.145470 -0.072396 -0.025958
|
|
8.535452 5.690301 0.000000 0.145470 0.072396 0.025958
|
|
2.845151 0.000000 5.690301 -0.145470 -0.072396 -0.025958
|
|
8.535452 0.000000 5.690301 0.145470 0.072396 0.025958
|
|
2.845151 5.690301 5.690301 0.145470 0.072396 0.025958
|
|
8.535452 5.690301 5.690301 -0.145470 -0.072396 -0.025958
|
|
0.000000 2.845151 0.000000 -0.117153 -0.149550 -0.036679
|
|
5.690301 2.845151 0.000000 0.117153 0.149550 0.036679
|
|
0.000000 8.535452 0.000000 0.117153 0.149550 0.036679
|
|
5.690301 8.535452 0.000000 -0.117153 -0.149550 -0.036679
|
|
0.000000 2.845151 5.690301 0.117153 0.149550 0.036679
|
|
5.690301 2.845151 5.690301 -0.117153 -0.149550 -0.036679
|
|
0.000000 8.535452 5.690301 -0.117153 -0.149550 -0.036679
|
|
5.690301 8.535452 5.690301 0.117153 0.149550 0.036679
|
|
0.000000 0.000000 2.845151 -0.149081 -0.082683 0.004080
|
|
5.690301 0.000000 2.845151 0.149081 0.082683 -0.004080
|
|
0.000000 5.690301 2.845151 0.149081 0.082683 -0.004080
|
|
5.690301 5.690301 2.845151 -0.149081 -0.082683 0.004080
|
|
0.000000 0.000000 8.535452 0.149081 0.082683 -0.004080
|
|
5.690301 0.000000 8.535452 -0.149081 -0.082683 0.004080
|
|
0.000000 5.690301 8.535452 -0.149081 -0.082683 0.004080
|
|
5.690301 5.690301 8.535452 0.149081 0.082683 -0.004080
|
|
|
|
145 f = 3.268744 THz 20.538127 2PiTHz 109.033573 cm-1 13.518445 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 0.017085 -0.020028 0.108347
|
|
8.535452 2.845151 2.845151 -0.017085 0.020028 -0.108347
|
|
2.845151 8.535452 2.845151 -0.017085 0.020028 -0.108347
|
|
8.535452 8.535452 2.845151 0.017085 -0.020028 0.108347
|
|
2.845151 2.845151 8.535452 -0.017085 0.020028 -0.108347
|
|
8.535452 2.845151 8.535452 0.017085 -0.020028 0.108347
|
|
2.845151 8.535452 8.535452 0.017085 -0.020028 0.108347
|
|
8.535452 8.535452 8.535452 -0.017085 0.020028 -0.108347
|
|
2.845151 0.000000 0.000000 -0.059934 0.010732 -0.049082
|
|
8.535452 0.000000 0.000000 0.059934 -0.010732 0.049082
|
|
2.845151 5.690301 0.000000 0.059934 -0.010732 0.049082
|
|
8.535452 5.690301 0.000000 -0.059934 0.010732 -0.049082
|
|
2.845151 0.000000 5.690301 0.059934 -0.010732 0.049082
|
|
8.535452 0.000000 5.690301 -0.059934 0.010732 -0.049082
|
|
2.845151 5.690301 5.690301 -0.059934 0.010732 -0.049082
|
|
8.535452 5.690301 5.690301 0.059934 -0.010732 0.049082
|
|
0.000000 2.845151 0.000000 0.097616 -0.176514 0.075130
|
|
5.690301 2.845151 0.000000 -0.097616 0.176514 -0.075130
|
|
0.000000 8.535452 0.000000 -0.097616 0.176514 -0.075130
|
|
5.690301 8.535452 0.000000 0.097616 -0.176514 0.075130
|
|
0.000000 2.845151 5.690301 -0.097616 0.176514 -0.075130
|
|
5.690301 2.845151 5.690301 0.097616 -0.176514 0.075130
|
|
0.000000 8.535452 5.690301 0.097616 -0.176514 0.075130
|
|
5.690301 8.535452 5.690301 -0.097616 0.176514 -0.075130
|
|
0.000000 0.000000 2.845151 0.029054 -0.058045 0.236448
|
|
5.690301 0.000000 2.845151 -0.029054 0.058045 -0.236448
|
|
0.000000 5.690301 2.845151 -0.029054 0.058045 -0.236448
|
|
5.690301 5.690301 2.845151 0.029054 -0.058045 0.236448
|
|
0.000000 0.000000 8.535452 -0.029054 0.058045 -0.236448
|
|
5.690301 0.000000 8.535452 0.029054 -0.058045 0.236448
|
|
0.000000 5.690301 8.535452 0.029054 -0.058045 0.236448
|
|
5.690301 5.690301 8.535452 -0.029054 0.058045 -0.236448
|
|
|
|
146 f = 3.268744 THz 20.538127 2PiTHz 109.033573 cm-1 13.518445 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 0.031148 0.100568 -0.185205
|
|
8.535452 2.845151 2.845151 -0.031148 -0.100568 0.185205
|
|
2.845151 8.535452 2.845151 -0.031148 -0.100568 0.185205
|
|
8.535452 8.535452 2.845151 0.031148 0.100568 -0.185205
|
|
2.845151 2.845151 8.535452 -0.031148 -0.100568 0.185205
|
|
8.535452 2.845151 8.535452 0.031148 0.100568 -0.185205
|
|
2.845151 8.535452 8.535452 0.031148 0.100568 -0.185205
|
|
8.535452 8.535452 8.535452 -0.031148 -0.100568 0.185205
|
|
2.845151 0.000000 0.000000 -0.090444 -0.105937 0.175623
|
|
8.535452 0.000000 0.000000 0.090444 0.105937 -0.175623
|
|
2.845151 5.690301 0.000000 0.090444 0.105937 -0.175623
|
|
8.535452 5.690301 0.000000 -0.090444 -0.105937 0.175623
|
|
2.845151 0.000000 5.690301 0.090444 0.105937 -0.175623
|
|
8.535452 0.000000 5.690301 -0.090444 -0.105937 0.175623
|
|
2.845151 5.690301 5.690301 -0.090444 -0.105937 0.175623
|
|
8.535452 5.690301 5.690301 0.090444 0.105937 -0.175623
|
|
0.000000 2.845151 0.000000 -0.079268 -0.018575 0.064241
|
|
5.690301 2.845151 0.000000 0.079268 0.018575 -0.064241
|
|
0.000000 8.535452 0.000000 0.079268 0.018575 -0.064241
|
|
5.690301 8.535452 0.000000 -0.079268 -0.018575 0.064241
|
|
0.000000 2.845151 5.690301 0.079268 0.018575 -0.064241
|
|
5.690301 2.845151 5.690301 -0.079268 -0.018575 0.064241
|
|
0.000000 8.535452 5.690301 -0.079268 -0.018575 0.064241
|
|
5.690301 8.535452 5.690301 0.079268 0.018575 -0.064241
|
|
0.000000 0.000000 2.845151 -0.075055 -0.033093 0.109018
|
|
5.690301 0.000000 2.845151 0.075055 0.033093 -0.109018
|
|
0.000000 5.690301 2.845151 0.075055 0.033093 -0.109018
|
|
5.690301 5.690301 2.845151 -0.075055 -0.033093 0.109018
|
|
0.000000 0.000000 8.535452 0.075055 0.033093 -0.109018
|
|
5.690301 0.000000 8.535452 -0.075055 -0.033093 0.109018
|
|
0.000000 5.690301 8.535452 -0.075055 -0.033093 0.109018
|
|
5.690301 5.690301 8.535452 0.075055 0.033093 -0.109018
|
|
|
|
147 f = 3.268744 THz 20.538127 2PiTHz 109.033573 cm-1 13.518445 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 0.000000 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
5.690301 5.690301 5.690301 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 2.845151 0.000000 0.000000 0.000000
|
|
0.000000 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 2.845151 8.535452 0.000000 0.000000 0.000000
|
|
0.000000 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
5.690301 8.535452 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 2.845151 0.000000 0.000000 0.000000
|
|
2.845151 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 0.000000 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
8.535452 5.690301 8.535452 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 0.000000 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 2.845151 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
8.535452 8.535452 5.690301 0.000000 0.000000 0.000000
|
|
2.845151 2.845151 2.845151 0.158060 -0.124015 0.006949
|
|
8.535452 2.845151 2.845151 -0.158060 0.124015 -0.006949
|
|
2.845151 8.535452 2.845151 -0.158060 0.124015 -0.006949
|
|
8.535452 8.535452 2.845151 0.158060 -0.124015 0.006949
|
|
2.845151 2.845151 8.535452 -0.158060 0.124015 -0.006949
|
|
8.535452 2.845151 8.535452 0.158060 -0.124015 0.006949
|
|
2.845151 8.535452 8.535452 0.158060 -0.124015 0.006949
|
|
8.535452 8.535452 8.535452 -0.158060 0.124015 -0.006949
|
|
2.845151 0.000000 0.000000 -0.110494 0.149169 -0.039826
|
|
8.535452 0.000000 0.000000 0.110494 -0.149169 0.039826
|
|
2.845151 5.690301 0.000000 0.110494 -0.149169 0.039826
|
|
8.535452 5.690301 0.000000 -0.110494 0.149169 -0.039826
|
|
2.845151 0.000000 5.690301 0.110494 -0.149169 0.039826
|
|
8.535452 0.000000 5.690301 -0.110494 0.149169 -0.039826
|
|
2.845151 5.690301 5.690301 -0.110494 0.149169 -0.039826
|
|
8.535452 5.690301 5.690301 0.110494 -0.149169 0.039826
|
|
0.000000 2.845151 0.000000 -0.142221 0.054321 0.042764
|
|
5.690301 2.845151 0.000000 0.142221 -0.054321 -0.042764
|
|
0.000000 8.535452 0.000000 0.142221 -0.054321 -0.042764
|
|
5.690301 8.535452 0.000000 -0.142221 0.054321 0.042764
|
|
0.000000 2.845151 5.690301 0.142221 -0.054321 -0.042764
|
|
5.690301 2.845151 5.690301 -0.142221 0.054321 0.042764
|
|
0.000000 8.535452 5.690301 -0.142221 0.054321 0.042764
|
|
5.690301 8.535452 5.690301 0.142221 -0.054321 -0.042764
|
|
0.000000 0.000000 2.845151 -0.084189 0.115296 0.056173
|
|
5.690301 0.000000 2.845151 0.084189 -0.115296 -0.056173
|
|
0.000000 5.690301 2.845151 0.084189 -0.115296 -0.056173
|
|
5.690301 5.690301 2.845151 -0.084189 0.115296 0.056173
|
|
0.000000 0.000000 8.535452 0.084189 -0.115296 -0.056173
|
|
5.690301 0.000000 8.535452 -0.084189 0.115296 0.056173
|
|
0.000000 5.690301 8.535452 -0.084189 0.115296 0.056173
|
|
5.690301 5.690301 8.535452 0.084189 -0.115296 -0.056173
|
|
|
|
148 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.006764 0.000354 0.013949
|
|
5.690301 0.000000 0.000000 -0.006764 0.016773 -0.006665
|
|
0.000000 5.690301 0.000000 0.018849 -0.000354 0.006665
|
|
5.690301 5.690301 0.000000 -0.018849 -0.016773 -0.013949
|
|
0.000000 0.000000 5.690301 -0.018849 -0.016773 -0.013949
|
|
5.690301 0.000000 5.690301 0.018849 -0.000354 0.006665
|
|
0.000000 5.690301 5.690301 -0.006764 0.016773 -0.006665
|
|
5.690301 5.690301 5.690301 0.006764 0.000354 0.013949
|
|
0.000000 2.845151 2.845151 -0.043483 -0.015782 -0.006963
|
|
5.690301 2.845151 2.845151 0.043483 0.023067 0.024090
|
|
0.000000 8.535452 2.845151 -0.041870 0.015782 -0.024090
|
|
5.690301 8.535452 2.845151 0.041870 -0.023067 0.006963
|
|
0.000000 2.845151 8.535452 0.041870 -0.023067 0.006963
|
|
5.690301 2.845151 8.535452 -0.041870 0.015782 -0.024090
|
|
0.000000 8.535452 8.535452 0.043483 0.023067 0.024090
|
|
5.690301 8.535452 8.535452 -0.043483 -0.015782 -0.006963
|
|
2.845151 0.000000 2.845151 0.029732 0.025328 0.029353
|
|
8.535452 0.000000 2.845151 -0.029732 0.023714 0.003740
|
|
2.845151 5.690301 2.845151 -0.009117 -0.025328 -0.003740
|
|
8.535452 5.690301 2.845151 0.009117 -0.023714 -0.029353
|
|
2.845151 0.000000 8.535452 0.009117 -0.023714 -0.029353
|
|
8.535452 0.000000 8.535452 -0.009117 -0.025328 -0.003740
|
|
2.845151 5.690301 8.535452 -0.029732 0.023714 0.003740
|
|
8.535452 5.690301 8.535452 0.029732 0.025328 0.029353
|
|
2.845151 2.845151 0.000000 0.007317 -0.022589 0.018155
|
|
8.535452 2.845151 0.000000 -0.007317 -0.010504 -0.067197
|
|
2.845151 8.535452 0.000000 0.023736 0.022589 0.067197
|
|
8.535452 8.535452 0.000000 -0.023736 0.010504 -0.018155
|
|
2.845151 2.845151 5.690301 -0.023736 0.010504 -0.018155
|
|
8.535452 2.845151 5.690301 0.023736 0.022589 0.067197
|
|
2.845151 8.535452 5.690301 -0.007317 -0.010504 -0.067197
|
|
8.535452 8.535452 5.690301 0.007317 -0.022589 0.018155
|
|
2.845151 2.845151 2.845151 0.008273 -0.009465 0.084273
|
|
8.535452 2.845151 2.845151 -0.008273 0.038191 -0.016734
|
|
2.845151 8.535452 2.845151 0.073020 0.009465 0.016734
|
|
8.535452 8.535452 2.845151 -0.073020 -0.038191 -0.084273
|
|
2.845151 2.845151 8.535452 -0.073020 -0.038191 -0.084273
|
|
8.535452 2.845151 8.535452 0.073020 0.009465 0.016734
|
|
2.845151 8.535452 8.535452 -0.008273 0.038191 -0.016734
|
|
8.535452 8.535452 8.535452 0.008273 -0.009465 0.084273
|
|
2.845151 0.000000 0.000000 0.137832 0.036951 0.182658
|
|
8.535452 0.000000 0.000000 -0.137832 0.030588 -0.153932
|
|
2.845151 5.690301 0.000000 -0.015371 -0.036951 0.153932
|
|
8.535452 5.690301 0.000000 0.015371 -0.030588 -0.182658
|
|
2.845151 0.000000 5.690301 0.015371 -0.030588 -0.182658
|
|
8.535452 0.000000 5.690301 -0.015371 -0.036951 0.153932
|
|
2.845151 5.690301 5.690301 -0.137832 0.030588 -0.153932
|
|
8.535452 5.690301 5.690301 0.137832 0.036951 0.182658
|
|
0.000000 2.845151 0.000000 0.047323 -0.141852 -0.056052
|
|
5.690301 2.845151 0.000000 -0.047323 0.011351 -0.137345
|
|
0.000000 8.535452 0.000000 0.053685 0.141852 0.137345
|
|
5.690301 8.535452 0.000000 -0.053685 -0.011351 0.056052
|
|
0.000000 2.845151 5.690301 -0.053685 -0.011351 0.056052
|
|
5.690301 2.845151 5.690301 0.053685 0.141852 0.137345
|
|
0.000000 8.535452 5.690301 -0.047323 0.011351 -0.137345
|
|
5.690301 8.535452 5.690301 0.047323 -0.141852 -0.056052
|
|
0.000000 0.000000 2.845151 -0.192123 0.064325 0.004021
|
|
5.690301 0.000000 2.845151 0.192123 0.129073 0.126481
|
|
0.000000 5.690301 2.845151 -0.144467 -0.064325 -0.126481
|
|
5.690301 5.690301 2.845151 0.144467 -0.129073 -0.004021
|
|
0.000000 0.000000 8.535452 0.144467 -0.129073 -0.004021
|
|
5.690301 0.000000 8.535452 -0.144467 -0.064325 -0.126481
|
|
0.000000 5.690301 8.535452 0.192123 0.129073 0.126481
|
|
5.690301 5.690301 8.535452 -0.192123 0.064325 0.004021
|
|
|
|
149 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.027901 0.035005 0.009025
|
|
5.690301 0.000000 0.000000 0.027901 0.052606 0.046408
|
|
0.000000 5.690301 0.000000 -0.002004 -0.035005 -0.046408
|
|
5.690301 5.690301 0.000000 0.002004 -0.052606 -0.009025
|
|
0.000000 0.000000 5.690301 0.002004 -0.052606 -0.009025
|
|
5.690301 0.000000 5.690301 -0.002004 -0.035005 -0.046408
|
|
0.000000 5.690301 5.690301 0.027901 0.052606 0.046408
|
|
5.690301 5.690301 5.690301 -0.027901 0.035005 0.009025
|
|
0.000000 2.845151 2.845151 0.019058 0.031917 0.045778
|
|
5.690301 2.845151 2.845151 -0.019058 0.023515 0.041832
|
|
0.000000 8.535452 2.845151 -0.010328 -0.031917 -0.041832
|
|
5.690301 8.535452 2.845151 0.010328 -0.023515 -0.045778
|
|
0.000000 2.845151 8.535452 0.010328 -0.023515 -0.045778
|
|
5.690301 2.845151 8.535452 -0.010328 -0.031917 -0.041832
|
|
0.000000 8.535452 8.535452 -0.019058 0.023515 0.041832
|
|
5.690301 8.535452 8.535452 0.019058 0.031917 0.045778
|
|
2.845151 0.000000 2.845151 -0.022893 -0.014487 -0.011150
|
|
8.535452 0.000000 2.845151 0.022893 0.014899 0.018755
|
|
2.845151 5.690301 2.845151 -0.014491 0.014487 -0.018755
|
|
8.535452 5.690301 2.845151 0.014491 -0.014899 0.011150
|
|
2.845151 0.000000 8.535452 0.014491 -0.014899 0.011150
|
|
8.535452 0.000000 8.535452 -0.014491 0.014487 -0.018755
|
|
2.845151 5.690301 8.535452 0.022893 0.014899 0.018755
|
|
8.535452 5.690301 8.535452 -0.022893 -0.014487 -0.011150
|
|
2.845151 2.845151 0.000000 -0.010774 -0.016751 -0.004571
|
|
8.535452 2.845151 0.000000 0.010774 0.009146 0.004159
|
|
2.845151 8.535452 0.000000 0.006827 0.016751 -0.004159
|
|
8.535452 8.535452 0.000000 -0.006827 -0.009146 0.004571
|
|
2.845151 2.845151 5.690301 -0.006827 -0.009146 0.004571
|
|
8.535452 2.845151 5.690301 0.006827 0.016751 -0.004159
|
|
2.845151 8.535452 5.690301 0.010774 0.009146 0.004159
|
|
8.535452 8.535452 5.690301 -0.010774 -0.016751 -0.004571
|
|
2.845151 2.845151 2.845151 -0.108416 0.058238 0.113781
|
|
8.535452 2.845151 2.845151 0.108416 0.160362 0.231712
|
|
2.845151 8.535452 2.845151 -0.039006 -0.058238 -0.231712
|
|
8.535452 8.535452 2.845151 0.039006 -0.160362 -0.113781
|
|
2.845151 2.845151 8.535452 0.039006 -0.160362 -0.113781
|
|
8.535452 2.845151 8.535452 -0.039006 -0.058238 -0.231712
|
|
2.845151 8.535452 8.535452 0.108416 0.160362 0.231712
|
|
8.535452 8.535452 8.535452 -0.108416 0.058238 0.113781
|
|
2.845151 0.000000 0.000000 -0.024347 0.114804 0.092088
|
|
8.535452 0.000000 0.000000 0.024347 0.230689 0.126512
|
|
2.845151 5.690301 0.000000 0.008786 -0.114804 -0.126512
|
|
8.535452 5.690301 0.000000 -0.008786 -0.230689 -0.092088
|
|
2.845151 0.000000 5.690301 -0.008786 -0.230689 -0.092088
|
|
8.535452 0.000000 5.690301 0.008786 -0.114804 -0.126512
|
|
2.845151 5.690301 5.690301 0.024347 0.230689 0.126512
|
|
8.535452 5.690301 5.690301 -0.024347 0.114804 0.092088
|
|
0.000000 2.845151 0.000000 -0.001024 0.001573 -0.074522
|
|
5.690301 2.845151 0.000000 0.001024 -0.031560 0.072899
|
|
0.000000 8.535452 0.000000 -0.116908 -0.001573 -0.072899
|
|
5.690301 8.535452 0.000000 0.116908 0.031560 0.074522
|
|
0.000000 2.845151 5.690301 0.116908 0.031560 0.074522
|
|
5.690301 2.845151 5.690301 -0.116908 -0.001573 -0.072899
|
|
0.000000 8.535452 5.690301 0.001024 -0.031560 0.072899
|
|
5.690301 8.535452 5.690301 -0.001024 0.001573 -0.074522
|
|
0.000000 0.000000 2.845151 -0.033850 -0.033893 0.022775
|
|
5.690301 0.000000 2.845151 0.033850 0.035517 0.007213
|
|
0.000000 5.690301 2.845151 0.068275 0.033893 -0.007213
|
|
5.690301 5.690301 2.845151 -0.068275 -0.035517 -0.022775
|
|
0.000000 0.000000 8.535452 -0.068275 -0.035517 -0.022775
|
|
5.690301 0.000000 8.535452 0.068275 0.033893 -0.007213
|
|
0.000000 5.690301 8.535452 0.033850 0.035517 0.007213
|
|
5.690301 5.690301 8.535452 -0.033850 -0.033893 0.022775
|
|
|
|
150 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.059139 0.029295 -0.001950
|
|
5.690301 0.000000 0.000000 -0.059139 -0.005543 0.018366
|
|
0.000000 5.690301 0.000000 -0.027862 -0.029295 -0.018366
|
|
5.690301 5.690301 0.000000 0.027862 0.005543 0.001950
|
|
0.000000 0.000000 5.690301 0.027862 0.005543 0.001950
|
|
5.690301 0.000000 5.690301 -0.027862 -0.029295 -0.018366
|
|
0.000000 5.690301 5.690301 -0.059139 -0.005543 0.018366
|
|
5.690301 5.690301 5.690301 0.059139 0.029295 -0.001950
|
|
0.000000 2.845151 2.845151 -0.013747 0.032980 0.000911
|
|
5.690301 2.845151 2.845151 0.013747 -0.016564 0.022842
|
|
0.000000 8.535452 2.845151 -0.017002 -0.032980 -0.022842
|
|
5.690301 8.535452 2.845151 0.017002 0.016564 -0.000911
|
|
0.000000 2.845151 8.535452 0.017002 0.016564 -0.000911
|
|
5.690301 2.845151 8.535452 -0.017002 -0.032980 -0.022842
|
|
0.000000 8.535452 8.535452 0.013747 -0.016564 0.022842
|
|
5.690301 8.535452 8.535452 -0.013747 0.032980 0.000911
|
|
2.845151 0.000000 2.845151 -0.034930 -0.003748 0.008796
|
|
8.535452 0.000000 2.845151 0.034930 -0.000493 -0.022481
|
|
2.845151 5.690301 2.845151 0.014614 0.003748 0.022481
|
|
8.535452 5.690301 2.845151 -0.014614 0.000493 -0.008796
|
|
2.845151 0.000000 8.535452 -0.014614 0.000493 -0.008796
|
|
8.535452 0.000000 8.535452 0.014614 0.003748 0.022481
|
|
2.845151 5.690301 8.535452 0.034930 -0.000493 -0.022481
|
|
8.535452 5.690301 8.535452 -0.034930 -0.003748 0.008796
|
|
2.845151 2.845151 0.000000 0.028385 0.050343 0.017496
|
|
8.535452 2.845151 0.000000 -0.028385 -0.036658 -0.013254
|
|
2.845151 8.535452 0.000000 -0.006453 -0.050343 0.013254
|
|
8.535452 8.535452 0.000000 0.006453 0.036658 -0.017496
|
|
2.845151 2.845151 5.690301 0.006453 0.036658 -0.017496
|
|
8.535452 2.845151 5.690301 -0.006453 -0.050343 0.013254
|
|
2.845151 8.535452 5.690301 -0.028385 -0.036658 -0.013254
|
|
8.535452 8.535452 5.690301 0.028385 0.050343 0.017496
|
|
2.845151 2.845151 2.845151 0.028634 0.203914 0.108506
|
|
8.535452 2.845151 2.845151 -0.028634 -0.139175 -0.014838
|
|
2.845151 8.535452 2.845151 -0.108751 -0.203914 0.014838
|
|
8.535452 8.535452 2.845151 0.108751 0.139175 -0.108506
|
|
2.845151 2.845151 8.535452 0.108751 0.139175 -0.108506
|
|
8.535452 2.845151 8.535452 -0.108751 -0.203914 0.014838
|
|
2.845151 8.535452 8.535452 -0.028634 -0.139175 -0.014838
|
|
8.535452 8.535452 8.535452 0.028634 0.203914 0.108506
|
|
2.845151 0.000000 0.000000 -0.054446 0.040416 0.093000
|
|
8.535452 0.000000 0.000000 0.054446 0.053252 -0.028261
|
|
2.845151 5.690301 0.000000 0.140932 -0.040416 0.028261
|
|
8.535452 5.690301 0.000000 -0.140932 -0.053252 -0.093000
|
|
2.845151 0.000000 5.690301 -0.140932 -0.053252 -0.093000
|
|
8.535452 0.000000 5.690301 0.140932 -0.040416 0.028261
|
|
2.845151 5.690301 5.690301 0.054446 0.053252 -0.028261
|
|
8.535452 5.690301 5.690301 -0.054446 0.040416 0.093000
|
|
0.000000 2.845151 0.000000 0.068090 0.124673 -0.031695
|
|
5.690301 2.845151 0.000000 -0.068090 -0.070705 0.048422
|
|
0.000000 8.535452 0.000000 0.055253 -0.124673 -0.048422
|
|
5.690301 8.535452 0.000000 -0.055253 0.070705 0.031695
|
|
0.000000 2.845151 5.690301 -0.055253 0.070705 0.031695
|
|
5.690301 2.845151 5.690301 0.055253 -0.124673 -0.048422
|
|
0.000000 8.535452 5.690301 -0.068090 -0.070705 0.048422
|
|
5.690301 8.535452 5.690301 0.068090 0.124673 -0.031695
|
|
0.000000 0.000000 2.845151 0.110915 0.060328 -0.070227
|
|
5.690301 0.000000 2.845151 -0.110915 -0.077056 0.016259
|
|
0.000000 5.690301 2.845151 -0.232175 -0.060328 -0.016259
|
|
5.690301 5.690301 2.845151 0.232175 0.077056 0.070227
|
|
0.000000 0.000000 8.535452 0.232175 0.077056 0.070227
|
|
5.690301 0.000000 8.535452 -0.232175 -0.060328 -0.016259
|
|
0.000000 5.690301 8.535452 -0.110915 -0.077056 0.016259
|
|
5.690301 5.690301 8.535452 0.110915 0.060328 -0.070227
|
|
|
|
151 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.018763 0.020339 0.033253
|
|
5.690301 0.000000 0.000000 -0.018763 0.028886 -0.020145
|
|
0.000000 5.690301 0.000000 0.034282 -0.020339 0.020145
|
|
5.690301 5.690301 0.000000 -0.034282 -0.028886 -0.033253
|
|
0.000000 0.000000 5.690301 -0.034282 -0.028886 -0.033253
|
|
5.690301 0.000000 5.690301 0.034282 -0.020339 0.020145
|
|
0.000000 5.690301 5.690301 -0.018763 0.028886 -0.020145
|
|
5.690301 5.690301 5.690301 0.018763 0.020339 0.033253
|
|
0.000000 2.845151 2.845151 -0.025173 0.003292 0.028815
|
|
5.690301 2.845151 2.845151 0.025173 0.009816 0.020411
|
|
0.000000 8.535452 2.845151 0.034663 -0.003292 -0.020411
|
|
5.690301 8.535452 2.845151 -0.034663 -0.009816 -0.028815
|
|
0.000000 2.845151 8.535452 -0.034663 -0.009816 -0.028815
|
|
5.690301 2.845151 8.535452 0.034663 -0.003292 -0.020411
|
|
0.000000 8.535452 8.535452 0.025173 0.009816 0.020411
|
|
5.690301 8.535452 8.535452 -0.025173 0.003292 0.028815
|
|
2.845151 0.000000 2.845151 0.029962 0.012482 0.006961
|
|
8.535452 0.000000 2.845151 -0.029962 -0.047355 -0.046085
|
|
2.845151 5.690301 2.845151 0.023437 -0.012482 0.046085
|
|
8.535452 5.690301 2.845151 -0.023437 0.047355 -0.006961
|
|
2.845151 0.000000 8.535452 -0.023437 0.047355 -0.006961
|
|
8.535452 0.000000 8.535452 0.023437 -0.012482 0.046085
|
|
2.845151 5.690301 8.535452 -0.029962 -0.047355 -0.046085
|
|
8.535452 5.690301 8.535452 0.029962 0.012482 0.006961
|
|
2.845151 2.845151 0.000000 -0.008475 0.011803 0.012691
|
|
8.535452 2.845151 0.000000 0.008475 0.027322 0.022181
|
|
2.845151 8.535452 0.000000 0.000071 -0.011803 -0.022181
|
|
8.535452 8.535452 0.000000 -0.000071 -0.027322 -0.012691
|
|
2.845151 2.845151 5.690301 -0.000071 -0.027322 -0.012691
|
|
8.535452 2.845151 5.690301 0.000071 -0.011803 -0.022181
|
|
2.845151 8.535452 5.690301 0.008475 0.027322 0.022181
|
|
8.535452 8.535452 5.690301 -0.008475 0.011803 0.012691
|
|
2.845151 2.845151 2.845151 0.088437 -0.004753 0.201653
|
|
8.535452 2.845151 2.845151 -0.088437 0.056446 -0.007533
|
|
2.845151 8.535452 2.845151 0.122140 0.004753 0.007533
|
|
8.535452 8.535452 2.845151 -0.122140 -0.056446 -0.201653
|
|
2.845151 2.845151 8.535452 -0.122140 -0.056446 -0.201653
|
|
8.535452 2.845151 8.535452 0.122140 0.004753 0.007533
|
|
2.845151 8.535452 8.535452 -0.088437 0.056446 -0.007533
|
|
8.535452 8.535452 8.535452 0.088437 -0.004753 0.201653
|
|
2.845151 0.000000 0.000000 -0.003706 0.215043 0.007135
|
|
8.535452 0.000000 0.000000 0.003706 -0.020923 0.044558
|
|
2.845151 5.690301 0.000000 -0.029436 -0.215043 -0.044558
|
|
8.535452 5.690301 0.000000 0.029436 0.020923 -0.007135
|
|
2.845151 0.000000 5.690301 0.029436 0.020923 -0.007135
|
|
8.535452 0.000000 5.690301 -0.029436 -0.215043 -0.044558
|
|
2.845151 5.690301 5.690301 0.003706 -0.020923 0.044558
|
|
8.535452 5.690301 5.690301 -0.003706 0.215043 0.007135
|
|
0.000000 2.845151 0.000000 -0.013390 0.064279 0.174049
|
|
5.690301 2.845151 0.000000 0.013390 0.090009 -0.036529
|
|
0.000000 8.535452 0.000000 0.222576 -0.064279 0.036529
|
|
5.690301 8.535452 0.000000 -0.222576 -0.090009 -0.174049
|
|
0.000000 2.845151 5.690301 -0.222576 -0.090009 -0.174049
|
|
5.690301 2.845151 5.690301 0.222576 -0.064279 0.036529
|
|
0.000000 8.535452 5.690301 0.013390 0.090009 -0.036529
|
|
5.690301 8.535452 5.690301 -0.013390 0.064279 0.174049
|
|
0.000000 0.000000 2.845151 -0.011889 -0.085612 -0.060573
|
|
5.690301 0.000000 2.845151 0.011889 -0.051909 -0.093715
|
|
0.000000 5.690301 2.845151 0.049311 0.085612 0.093715
|
|
5.690301 5.690301 2.845151 -0.049311 0.051909 0.060573
|
|
0.000000 0.000000 8.535452 -0.049311 0.051909 0.060573
|
|
5.690301 0.000000 8.535452 0.049311 0.085612 0.093715
|
|
0.000000 5.690301 8.535452 0.011889 -0.051909 -0.093715
|
|
5.690301 5.690301 8.535452 -0.011889 -0.085612 -0.060573
|
|
|
|
152 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.002984 0.023740 -0.025674
|
|
5.690301 0.000000 0.000000 -0.002984 -0.008876 0.022331
|
|
0.000000 5.690301 0.000000 -0.029464 -0.023740 -0.022331
|
|
5.690301 5.690301 0.000000 0.029464 0.008876 0.025674
|
|
0.000000 0.000000 5.690301 0.029464 0.008876 0.025674
|
|
5.690301 0.000000 5.690301 -0.029464 -0.023740 -0.022331
|
|
0.000000 5.690301 5.690301 -0.002984 -0.008876 0.022331
|
|
5.690301 5.690301 5.690301 0.002984 0.023740 -0.025674
|
|
0.000000 2.845151 2.845151 -0.023659 -0.041412 0.007054
|
|
5.690301 2.845151 2.845151 0.023659 0.038070 0.007810
|
|
0.000000 8.535452 2.845151 0.033934 0.041412 -0.007810
|
|
5.690301 8.535452 2.845151 -0.033934 -0.038070 -0.007054
|
|
0.000000 2.845151 8.535452 -0.033934 -0.038070 -0.007054
|
|
5.690301 2.845151 8.535452 0.033934 0.041412 -0.007810
|
|
0.000000 8.535452 8.535452 0.023659 0.038070 0.007810
|
|
5.690301 8.535452 8.535452 -0.023659 -0.041412 0.007054
|
|
2.845151 0.000000 2.845151 0.015738 0.029914 -0.014321
|
|
8.535452 0.000000 2.845151 -0.015738 -0.027678 0.012159
|
|
2.845151 5.690301 2.845151 -0.063743 -0.029914 -0.012159
|
|
8.535452 5.690301 2.845151 0.063743 0.027678 0.014321
|
|
2.845151 0.000000 8.535452 0.063743 0.027678 0.014321
|
|
8.535452 0.000000 8.535452 -0.063743 -0.029914 -0.012159
|
|
2.845151 5.690301 8.535452 -0.015738 -0.027678 0.012159
|
|
8.535452 5.690301 8.535452 0.015738 0.029914 -0.014321
|
|
2.845151 2.845151 0.000000 0.016686 0.017305 -0.006255
|
|
8.535452 2.845151 0.000000 -0.016686 -0.015143 0.004020
|
|
2.845151 8.535452 0.000000 -0.015930 -0.017305 -0.004020
|
|
8.535452 8.535452 0.000000 0.015930 0.015143 0.006255
|
|
2.845151 2.845151 5.690301 0.015930 0.015143 0.006255
|
|
8.535452 2.845151 5.690301 -0.015930 -0.017305 -0.004020
|
|
2.845151 8.535452 5.690301 -0.016686 -0.015143 0.004020
|
|
8.535452 8.535452 5.690301 0.016686 0.017305 -0.006255
|
|
2.845151 2.845151 2.845151 -0.030343 0.057390 -0.022904
|
|
8.535452 2.845151 2.845151 0.030343 -0.070571 0.081520
|
|
2.845151 8.535452 2.845151 -0.158966 -0.057390 -0.081520
|
|
8.535452 8.535452 2.845151 0.158966 0.070571 0.022904
|
|
2.845151 2.845151 8.535452 0.158966 0.070571 0.022904
|
|
8.535452 2.845151 8.535452 -0.158966 -0.057390 -0.081520
|
|
2.845151 8.535452 8.535452 0.030343 -0.070571 0.081520
|
|
8.535452 8.535452 8.535452 -0.030343 0.057390 -0.022904
|
|
2.845151 0.000000 0.000000 0.158209 0.142866 -0.026850
|
|
8.535452 0.000000 0.000000 -0.158209 -0.084250 0.013670
|
|
2.845151 5.690301 0.000000 -0.155228 -0.142866 -0.013670
|
|
8.535452 5.690301 0.000000 0.155228 0.084250 0.026850
|
|
2.845151 0.000000 5.690301 0.155228 0.084250 0.026850
|
|
8.535452 0.000000 5.690301 -0.155228 -0.142866 -0.013670
|
|
2.845151 5.690301 5.690301 -0.158209 -0.084250 0.013670
|
|
8.535452 5.690301 5.690301 0.158209 0.142866 -0.026850
|
|
0.000000 2.845151 0.000000 -0.165770 -0.152455 -0.099063
|
|
5.690301 2.845151 0.000000 0.165770 0.160982 0.090246
|
|
0.000000 8.535452 0.000000 0.061346 0.152455 -0.090246
|
|
5.690301 8.535452 0.000000 -0.061346 -0.160982 0.099063
|
|
0.000000 2.845151 5.690301 -0.061346 -0.160982 0.099063
|
|
5.690301 2.845151 5.690301 0.061346 0.152455 -0.090246
|
|
0.000000 8.535452 5.690301 0.165770 0.160982 0.090246
|
|
5.690301 8.535452 5.690301 -0.165770 -0.152455 -0.099063
|
|
0.000000 0.000000 2.845151 0.084240 0.068720 -0.005754
|
|
5.690301 0.000000 2.845151 -0.084240 -0.059903 -0.002773
|
|
0.000000 5.690301 2.845151 -0.043720 -0.068720 0.002773
|
|
5.690301 5.690301 2.845151 0.043720 0.059903 0.005754
|
|
0.000000 0.000000 8.535452 0.043720 0.059903 0.005754
|
|
5.690301 0.000000 8.535452 -0.043720 -0.068720 0.002773
|
|
0.000000 5.690301 8.535452 -0.084240 -0.059903 -0.002773
|
|
5.690301 5.690301 8.535452 0.084240 0.068720 -0.005754
|
|
|
|
153 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.009902 -0.047684 0.021699
|
|
5.690301 0.000000 0.000000 0.009902 0.027866 0.007442
|
|
0.000000 5.690301 0.000000 -0.047096 0.047684 -0.007442
|
|
5.690301 5.690301 0.000000 0.047096 -0.027866 -0.021699
|
|
0.000000 0.000000 5.690301 0.047096 -0.027866 -0.021699
|
|
5.690301 0.000000 5.690301 -0.047096 0.047684 -0.007442
|
|
0.000000 5.690301 5.690301 0.009902 0.027866 0.007442
|
|
5.690301 5.690301 5.690301 -0.009902 -0.047684 0.021699
|
|
0.000000 2.845151 2.845151 -0.033809 0.025954 -0.006831
|
|
5.690301 2.845151 2.845151 0.033809 0.003187 -0.012987
|
|
0.000000 8.535452 2.845151 0.015145 -0.025954 0.012987
|
|
5.690301 8.535452 2.845151 -0.015145 -0.003187 0.006831
|
|
0.000000 2.845151 8.535452 -0.015145 -0.003187 0.006831
|
|
5.690301 2.845151 8.535452 0.015145 -0.025954 0.012987
|
|
0.000000 8.535452 8.535452 0.033809 0.003187 -0.012987
|
|
5.690301 8.535452 8.535452 -0.033809 0.025954 -0.006831
|
|
2.845151 0.000000 2.845151 -0.004256 0.024924 -0.030585
|
|
8.535452 0.000000 2.845151 0.004256 -0.024030 0.026413
|
|
2.845151 5.690301 2.845151 0.018512 -0.024924 -0.026413
|
|
8.535452 5.690301 2.845151 -0.018512 0.024030 0.030585
|
|
2.845151 0.000000 8.535452 -0.018512 0.024030 0.030585
|
|
8.535452 0.000000 8.535452 0.018512 -0.024924 -0.026413
|
|
2.845151 5.690301 8.535452 0.004256 -0.024030 0.026413
|
|
8.535452 5.690301 8.535452 -0.004256 0.024924 -0.030585
|
|
2.845151 2.845151 0.000000 -0.040853 0.020683 0.008885
|
|
8.535452 2.845151 0.000000 0.040853 -0.016511 -0.009780
|
|
2.845151 8.535452 0.000000 0.034697 -0.020683 0.009780
|
|
8.535452 8.535452 0.000000 -0.034697 0.016511 -0.008885
|
|
2.845151 2.845151 5.690301 -0.034697 0.016511 -0.008885
|
|
8.535452 2.845151 5.690301 0.034697 -0.020683 0.009780
|
|
2.845151 8.535452 5.690301 0.040853 -0.016511 -0.009780
|
|
8.535452 8.535452 5.690301 -0.040853 0.020683 0.008885
|
|
2.845151 2.845151 2.845151 -0.120856 0.130796 -0.151463
|
|
8.535452 2.845151 2.845151 0.120856 -0.015878 0.073311
|
|
2.845151 8.535452 2.845151 0.177077 -0.130796 -0.073311
|
|
8.535452 8.535452 2.845151 -0.177077 0.015878 0.151463
|
|
2.845151 2.845151 8.535452 -0.177077 0.015878 0.151463
|
|
8.535452 2.845151 8.535452 0.177077 -0.130796 -0.073311
|
|
2.845151 8.535452 8.535452 0.120856 -0.015878 0.073311
|
|
8.535452 8.535452 8.535452 -0.120856 0.130796 -0.151463
|
|
2.845151 0.000000 0.000000 -0.057032 0.057449 0.094262
|
|
8.535452 0.000000 0.000000 0.057032 -0.135602 0.020657
|
|
2.845151 5.690301 0.000000 0.032753 -0.057449 -0.020657
|
|
8.535452 5.690301 0.000000 -0.032753 0.135602 -0.094262
|
|
2.845151 0.000000 5.690301 -0.032753 0.135602 -0.094262
|
|
8.535452 0.000000 5.690301 0.032753 -0.057449 -0.020657
|
|
2.845151 5.690301 5.690301 0.057032 -0.135602 0.020657
|
|
8.535452 5.690301 5.690301 -0.057032 0.057449 0.094262
|
|
0.000000 2.845151 0.000000 -0.208912 0.053118 0.026346
|
|
5.690301 2.845151 0.000000 0.208912 -0.036667 -0.029875
|
|
0.000000 8.535452 0.000000 -0.015861 -0.053118 0.029875
|
|
5.690301 8.535452 0.000000 0.015861 0.036667 -0.026346
|
|
0.000000 2.845151 5.690301 0.015861 0.036667 -0.026346
|
|
5.690301 2.845151 5.690301 -0.015861 -0.053118 0.029875
|
|
0.000000 8.535452 5.690301 0.208912 -0.036667 -0.029875
|
|
5.690301 8.535452 5.690301 -0.208912 0.053118 0.026346
|
|
0.000000 0.000000 2.845151 0.036534 -0.147202 0.003914
|
|
5.690301 0.000000 2.845151 -0.036534 0.150731 -0.020365
|
|
0.000000 5.690301 2.845151 -0.110140 0.147202 0.020365
|
|
5.690301 5.690301 2.845151 0.110140 -0.150731 -0.003914
|
|
0.000000 0.000000 8.535452 0.110140 -0.150731 -0.003914
|
|
5.690301 0.000000 8.535452 -0.110140 0.147202 0.020365
|
|
0.000000 5.690301 8.535452 -0.036534 0.150731 -0.020365
|
|
5.690301 5.690301 8.535452 0.036534 -0.147202 0.003914
|
|
|
|
154 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.001642 -0.024060 -0.056149
|
|
5.690301 0.000000 0.000000 -0.001642 0.012379 0.028585
|
|
0.000000 5.690301 0.000000 0.037536 0.024060 -0.028585
|
|
5.690301 5.690301 0.000000 -0.037536 -0.012379 0.056149
|
|
0.000000 0.000000 5.690301 -0.037536 -0.012379 0.056149
|
|
5.690301 0.000000 5.690301 0.037536 0.024060 -0.028585
|
|
0.000000 5.690301 5.690301 -0.001642 0.012379 0.028585
|
|
5.690301 5.690301 5.690301 0.001642 -0.024060 -0.056149
|
|
0.000000 2.845151 2.845151 -0.028283 -0.001618 -0.001800
|
|
5.690301 2.845151 2.845151 0.028283 -0.025946 -0.009881
|
|
0.000000 8.535452 2.845151 -0.000387 0.001618 0.009881
|
|
5.690301 8.535452 2.845151 0.000387 0.025946 0.001800
|
|
0.000000 2.845151 8.535452 0.000387 0.025946 0.001800
|
|
5.690301 2.845151 8.535452 -0.000387 0.001618 0.009881
|
|
0.000000 8.535452 8.535452 0.028283 -0.025946 -0.009881
|
|
5.690301 8.535452 8.535452 -0.028283 -0.001618 -0.001800
|
|
2.845151 0.000000 2.845151 -0.054531 0.009798 0.007849
|
|
8.535452 0.000000 2.845151 0.054531 -0.018097 -0.031328
|
|
2.845151 5.690301 2.845151 -0.030203 -0.009798 0.031328
|
|
8.535452 5.690301 2.845151 0.030203 0.018097 -0.007849
|
|
2.845151 0.000000 8.535452 0.030203 0.018097 -0.007849
|
|
8.535452 0.000000 8.535452 -0.030203 -0.009798 0.031328
|
|
2.845151 5.690301 8.535452 0.054531 -0.018097 -0.031328
|
|
8.535452 5.690301 8.535452 -0.054531 0.009798 0.007849
|
|
2.845151 2.845151 0.000000 -0.022260 -0.006208 0.018485
|
|
8.535452 2.845151 0.000000 0.022260 0.029687 -0.010186
|
|
2.845151 8.535452 0.000000 0.014179 0.006208 0.010186
|
|
8.535452 8.535452 0.000000 -0.014179 -0.029687 -0.018485
|
|
2.845151 2.845151 5.690301 -0.014179 -0.029687 -0.018485
|
|
8.535452 2.845151 5.690301 0.014179 0.006208 0.010186
|
|
2.845151 8.535452 5.690301 0.022260 0.029687 -0.010186
|
|
8.535452 8.535452 5.690301 -0.022260 -0.006208 0.018485
|
|
2.845151 2.845151 2.845151 -0.238924 -0.125123 0.054217
|
|
8.535452 2.845151 2.845151 0.238924 0.016426 -0.100280
|
|
2.845151 8.535452 2.845151 -0.095226 0.125123 0.100280
|
|
8.535452 8.535452 2.845151 0.095226 -0.016426 -0.054217
|
|
2.845151 2.845151 8.535452 0.095226 -0.016426 -0.054217
|
|
8.535452 2.845151 8.535452 -0.095226 0.125123 0.100280
|
|
2.845151 8.535452 8.535452 0.238924 0.016426 -0.100280
|
|
8.535452 8.535452 8.535452 -0.238924 -0.125123 0.054217
|
|
2.845151 0.000000 0.000000 -0.063902 0.031972 0.002182
|
|
8.535452 0.000000 0.000000 0.063902 -0.078035 -0.110879
|
|
2.845151 5.690301 0.000000 0.032036 -0.031972 0.110879
|
|
8.535452 5.690301 0.000000 -0.032036 0.078035 -0.002182
|
|
2.845151 0.000000 5.690301 -0.032036 0.078035 -0.002182
|
|
8.535452 0.000000 5.690301 0.032036 -0.031972 0.110879
|
|
2.845151 5.690301 5.690301 0.063902 -0.078035 -0.110879
|
|
8.535452 5.690301 5.690301 -0.063902 0.031972 0.002182
|
|
0.000000 2.845151 0.000000 0.022245 0.094264 -0.150711
|
|
5.690301 2.845151 0.000000 -0.022245 -0.001674 0.183438
|
|
0.000000 8.535452 0.000000 0.132252 -0.094264 -0.183438
|
|
5.690301 8.535452 0.000000 -0.132252 0.001674 0.150711
|
|
0.000000 2.845151 5.690301 -0.132252 0.001674 0.150711
|
|
5.690301 2.845151 5.690301 0.132252 -0.094264 -0.183438
|
|
0.000000 8.535452 5.690301 -0.022245 -0.001674 0.183438
|
|
5.690301 8.535452 5.690301 0.022245 0.094264 -0.150711
|
|
0.000000 0.000000 2.845151 -0.127305 -0.088212 -0.030362
|
|
5.690301 0.000000 2.845151 0.127305 0.055485 -0.062228
|
|
0.000000 5.690301 2.845151 0.014244 0.088212 0.062228
|
|
5.690301 5.690301 2.845151 -0.014244 -0.055485 0.030362
|
|
0.000000 0.000000 8.535452 -0.014244 -0.055485 0.030362
|
|
5.690301 0.000000 8.535452 0.014244 0.088212 0.062228
|
|
0.000000 5.690301 8.535452 0.127305 0.055485 -0.062228
|
|
5.690301 5.690301 8.535452 -0.127305 -0.088212 -0.030362
|
|
|
|
155 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.041419 -0.029258 -0.012065
|
|
5.690301 0.000000 0.000000 -0.041419 0.038021 -0.007893
|
|
0.000000 5.690301 0.000000 -0.007215 0.029258 0.007893
|
|
5.690301 5.690301 0.000000 0.007215 -0.038021 0.012065
|
|
0.000000 0.000000 5.690301 0.007215 -0.038021 0.012065
|
|
5.690301 0.000000 5.690301 -0.007215 0.029258 0.007893
|
|
0.000000 5.690301 5.690301 -0.041419 0.038021 -0.007893
|
|
5.690301 5.690301 5.690301 0.041419 -0.029258 -0.012065
|
|
0.000000 2.845151 2.845151 0.037151 -0.035693 0.008540
|
|
5.690301 2.845151 2.845151 -0.037151 0.015735 0.000223
|
|
0.000000 8.535452 2.845151 -0.017430 0.035693 -0.000223
|
|
5.690301 8.535452 2.845151 0.017430 -0.015735 -0.008540
|
|
0.000000 2.845151 8.535452 0.017430 -0.015735 -0.008540
|
|
5.690301 2.845151 8.535452 -0.017430 0.035693 -0.000223
|
|
0.000000 8.535452 8.535452 -0.037151 0.015735 0.000223
|
|
5.690301 8.535452 8.535452 0.037151 -0.035693 0.008540
|
|
2.845151 0.000000 2.845151 0.023628 -0.036415 0.011283
|
|
8.535452 0.000000 2.845151 -0.023628 0.018166 -0.022921
|
|
2.845151 5.690301 2.845151 -0.027800 0.036415 0.022921
|
|
8.535452 5.690301 2.845151 0.027800 -0.018166 -0.011283
|
|
2.845151 0.000000 8.535452 0.027800 -0.018166 -0.011283
|
|
8.535452 0.000000 8.535452 -0.027800 0.036415 0.022921
|
|
2.845151 5.690301 8.535452 -0.023628 0.018166 -0.022921
|
|
8.535452 5.690301 8.535452 0.023628 -0.036415 0.011283
|
|
2.845151 2.845151 0.000000 -0.037798 0.030136 -0.000736
|
|
8.535452 2.845151 0.000000 0.037798 -0.018498 0.018985
|
|
2.845151 8.535452 0.000000 0.029481 -0.030136 -0.018985
|
|
8.535452 8.535452 0.000000 -0.029481 0.018498 0.000736
|
|
2.845151 2.845151 5.690301 -0.029481 0.018498 0.000736
|
|
8.535452 2.845151 5.690301 0.029481 -0.030136 -0.018985
|
|
2.845151 8.535452 5.690301 0.037798 -0.018498 0.018985
|
|
8.535452 8.535452 5.690301 -0.037798 0.030136 -0.000736
|
|
2.845151 2.845151 2.845151 -0.140884 0.056542 0.084721
|
|
8.535452 2.845151 2.845151 0.140884 -0.135246 -0.050164
|
|
2.845151 8.535452 2.845151 0.124433 -0.056542 0.050164
|
|
8.535452 8.535452 2.845151 -0.124433 0.135246 -0.084721
|
|
2.845151 2.845151 8.535452 -0.124433 0.135246 -0.084721
|
|
8.535452 2.845151 8.535452 0.124433 -0.056542 0.050164
|
|
2.845151 8.535452 8.535452 0.140884 -0.135246 -0.050164
|
|
8.535452 8.535452 8.535452 -0.140884 0.056542 0.084721
|
|
2.845151 0.000000 0.000000 0.085002 -0.090341 -0.078236
|
|
8.535452 0.000000 0.000000 -0.085002 0.124898 -0.000467
|
|
2.845151 5.690301 0.000000 -0.117802 0.090341 0.000467
|
|
8.535452 5.690301 0.000000 0.117802 -0.124898 0.078236
|
|
2.845151 0.000000 5.690301 0.117802 -0.124898 0.078236
|
|
8.535452 0.000000 5.690301 -0.117802 0.090341 0.000467
|
|
2.845151 5.690301 5.690301 -0.085002 0.124898 -0.000467
|
|
8.535452 5.690301 5.690301 0.085002 -0.090341 -0.078236
|
|
0.000000 2.845151 0.000000 0.175062 -0.078456 0.027757
|
|
5.690301 2.845151 0.000000 -0.175062 0.124349 0.044208
|
|
0.000000 8.535452 0.000000 -0.040177 0.078456 -0.044208
|
|
5.690301 8.535452 0.000000 0.040177 -0.124349 -0.027757
|
|
0.000000 2.845151 5.690301 0.040177 -0.124349 -0.027757
|
|
5.690301 2.845151 5.690301 -0.040177 0.078456 -0.044208
|
|
0.000000 8.535452 5.690301 -0.175062 0.124349 0.044208
|
|
5.690301 8.535452 5.690301 0.175062 -0.078456 0.027757
|
|
0.000000 0.000000 2.845151 0.134779 -0.168641 -0.006546
|
|
5.690301 0.000000 2.845151 -0.134779 0.096676 -0.039346
|
|
0.000000 5.690301 2.845151 -0.057009 0.168641 0.039346
|
|
5.690301 5.690301 2.845151 0.057009 -0.096676 0.006546
|
|
0.000000 0.000000 8.535452 0.057009 -0.096676 0.006546
|
|
5.690301 0.000000 8.535452 -0.057009 0.168641 0.039346
|
|
0.000000 5.690301 8.535452 -0.134779 0.096676 -0.039346
|
|
5.690301 5.690301 8.535452 0.134779 -0.168641 -0.006546
|
|
|
|
156 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.028204 0.021924 -0.022255
|
|
5.690301 0.000000 0.000000 0.028204 0.008598 -0.038101
|
|
0.000000 5.690301 0.000000 -0.024955 -0.021924 0.038101
|
|
5.690301 5.690301 0.000000 0.024955 -0.008598 0.022255
|
|
0.000000 0.000000 5.690301 0.024955 -0.008598 0.022255
|
|
5.690301 0.000000 5.690301 -0.024955 -0.021924 0.038101
|
|
0.000000 5.690301 5.690301 0.028204 0.008598 -0.038101
|
|
5.690301 5.690301 5.690301 -0.028204 0.021924 -0.022255
|
|
0.000000 2.845151 2.845151 -0.017543 -0.031257 0.024580
|
|
5.690301 2.845151 2.845151 0.017543 -0.029100 0.005941
|
|
0.000000 8.535452 2.845151 -0.038979 0.031257 -0.005941
|
|
5.690301 8.535452 2.845151 0.038979 0.029100 -0.024580
|
|
0.000000 2.845151 8.535452 0.038979 0.029100 -0.024580
|
|
5.690301 2.845151 8.535452 -0.038979 0.031257 -0.005941
|
|
0.000000 8.535452 8.535452 0.017543 -0.029100 0.005941
|
|
5.690301 8.535452 8.535452 -0.017543 -0.031257 0.024580
|
|
2.845151 0.000000 2.845151 0.009001 -0.027283 -0.049823
|
|
8.535452 0.000000 2.845151 -0.009001 -0.005847 0.003335
|
|
2.845151 5.690301 2.845151 0.006845 0.027283 -0.003335
|
|
8.535452 5.690301 2.845151 -0.006845 0.005847 0.049823
|
|
2.845151 0.000000 8.535452 -0.006845 0.005847 0.049823
|
|
8.535452 0.000000 8.535452 0.006845 0.027283 -0.003335
|
|
2.845151 5.690301 8.535452 -0.009001 -0.005847 0.003335
|
|
8.535452 5.690301 8.535452 0.009001 -0.027283 -0.049823
|
|
2.845151 2.845151 0.000000 -0.002657 0.021620 0.044826
|
|
8.535452 2.845151 0.000000 0.002657 0.024869 -0.011695
|
|
2.845151 8.535452 0.000000 -0.015982 -0.021620 0.011695
|
|
8.535452 8.535452 0.000000 0.015982 -0.024869 -0.044826
|
|
2.845151 2.845151 5.690301 0.015982 -0.024869 -0.044826
|
|
8.535452 2.845151 5.690301 -0.015982 -0.021620 0.011695
|
|
2.845151 8.535452 5.690301 0.002657 0.024869 -0.011695
|
|
8.535452 8.535452 5.690301 -0.002657 0.021620 0.044826
|
|
2.845151 2.845151 2.845151 0.057520 -0.125415 -0.044634
|
|
8.535452 2.845151 2.845151 -0.057520 -0.112603 0.164996
|
|
2.845151 8.535452 2.845151 0.004969 0.125415 -0.164996
|
|
8.535452 8.535452 2.845151 -0.004969 0.112603 0.044634
|
|
2.845151 2.845151 8.535452 -0.004969 0.112603 0.044634
|
|
8.535452 2.845151 8.535452 0.004969 0.125415 -0.164996
|
|
2.845151 8.535452 8.535452 -0.057520 -0.112603 0.164996
|
|
8.535452 8.535452 8.535452 0.057520 -0.125415 -0.044634
|
|
2.845151 0.000000 0.000000 -0.032500 0.017914 -0.007563
|
|
8.535452 0.000000 0.000000 0.032500 0.102448 -0.230455
|
|
2.845151 5.690301 0.000000 -0.041003 -0.017914 0.230455
|
|
8.535452 5.690301 0.000000 0.041003 -0.102448 0.007563
|
|
2.845151 0.000000 5.690301 0.041003 -0.102448 0.007563
|
|
8.535452 0.000000 5.690301 -0.041003 -0.017914 0.230455
|
|
2.845151 5.690301 5.690301 0.032500 0.102448 -0.230455
|
|
8.535452 5.690301 5.690301 -0.032500 0.017914 -0.007563
|
|
0.000000 2.845151 0.000000 -0.062548 0.087412 0.096570
|
|
5.690301 2.845151 0.000000 0.062548 0.095915 0.034081
|
|
0.000000 8.535452 0.000000 -0.147082 -0.087412 -0.034081
|
|
5.690301 8.535452 0.000000 0.147082 -0.095915 -0.096570
|
|
0.000000 2.845151 5.690301 0.147082 -0.095915 -0.096570
|
|
5.690301 2.845151 5.690301 -0.147082 -0.087412 -0.034081
|
|
0.000000 8.535452 5.690301 0.062548 0.095915 0.034081
|
|
5.690301 8.535452 5.690301 -0.062548 0.087412 0.096570
|
|
0.000000 0.000000 2.845151 -0.117852 -0.039050 -0.054912
|
|
5.690301 0.000000 2.845151 0.117852 -0.091601 -0.128415
|
|
0.000000 5.690301 2.845151 -0.105040 0.039050 0.128415
|
|
5.690301 5.690301 2.845151 0.105040 0.091601 0.054912
|
|
0.000000 0.000000 8.535452 0.105040 0.091601 0.054912
|
|
5.690301 0.000000 8.535452 -0.105040 0.039050 0.128415
|
|
0.000000 5.690301 8.535452 0.117852 -0.091601 -0.128415
|
|
5.690301 5.690301 8.535452 -0.117852 -0.039050 -0.054912
|
|
|
|
157 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.013353 -0.003458 -0.013128
|
|
5.690301 0.000000 0.000000 0.013353 0.011589 -0.011981
|
|
0.000000 5.690301 0.000000 -0.002640 0.003458 0.011981
|
|
5.690301 5.690301 0.000000 0.002640 -0.011589 0.013128
|
|
0.000000 0.000000 5.690301 0.002640 -0.011589 0.013128
|
|
5.690301 0.000000 5.690301 -0.002640 0.003458 0.011981
|
|
0.000000 5.690301 5.690301 0.013353 0.011589 -0.011981
|
|
5.690301 5.690301 5.690301 -0.013353 -0.003458 -0.013128
|
|
0.000000 2.845151 2.845151 0.007850 -0.010169 -0.051836
|
|
5.690301 2.845151 2.845151 -0.007850 -0.014939 0.059967
|
|
0.000000 8.535452 2.845151 0.013041 0.010169 -0.059967
|
|
5.690301 8.535452 2.845151 -0.013041 0.014939 0.051836
|
|
0.000000 2.845151 8.535452 -0.013041 0.014939 0.051836
|
|
5.690301 2.845151 8.535452 0.013041 0.010169 -0.059967
|
|
0.000000 8.535452 8.535452 -0.007850 -0.014939 0.059967
|
|
5.690301 8.535452 8.535452 0.007850 -0.010169 -0.051836
|
|
2.845151 0.000000 2.845151 -0.002958 -0.011755 -0.008055
|
|
8.535452 0.000000 2.845151 0.002958 -0.016947 0.007938
|
|
2.845151 5.690301 2.845151 0.001811 0.011755 -0.007938
|
|
8.535452 5.690301 2.845151 -0.001811 0.016947 0.008055
|
|
2.845151 0.000000 8.535452 -0.001811 0.016947 0.008055
|
|
8.535452 0.000000 8.535452 0.001811 0.011755 -0.007938
|
|
2.845151 5.690301 8.535452 0.002958 -0.016947 0.007938
|
|
8.535452 5.690301 8.535452 -0.002958 -0.011755 -0.008055
|
|
2.845151 2.845151 0.000000 0.048377 -0.005299 0.003906
|
|
8.535452 2.845151 0.000000 -0.048377 0.005415 0.024796
|
|
2.845151 8.535452 0.000000 0.063425 0.005299 -0.024796
|
|
8.535452 8.535452 0.000000 -0.063425 -0.005415 -0.003906
|
|
2.845151 2.845151 5.690301 -0.063425 -0.005415 -0.003906
|
|
8.535452 2.845151 5.690301 0.063425 0.005299 -0.024796
|
|
2.845151 8.535452 5.690301 -0.048377 0.005415 0.024796
|
|
8.535452 8.535452 5.690301 0.048377 -0.005299 0.003906
|
|
2.845151 2.845151 2.845151 -0.031931 -0.070633 -0.015502
|
|
8.535452 2.845151 2.845151 0.031931 -0.028382 0.047567
|
|
2.845151 8.535452 2.845151 0.027408 0.070633 -0.047567
|
|
8.535452 8.535452 2.845151 -0.027408 0.028382 0.015502
|
|
2.845151 2.845151 8.535452 -0.027408 0.028382 0.015502
|
|
8.535452 2.845151 8.535452 0.027408 0.070633 -0.047567
|
|
2.845151 8.535452 8.535452 0.031931 -0.028382 0.047567
|
|
8.535452 8.535452 8.535452 -0.031931 -0.070633 -0.015502
|
|
2.845151 0.000000 0.000000 0.211042 0.026269 -0.090699
|
|
8.535452 0.000000 0.000000 -0.211042 0.005797 -0.008316
|
|
2.845151 5.690301 0.000000 0.229852 -0.026269 0.008316
|
|
8.535452 5.690301 0.000000 -0.229852 -0.005797 0.090699
|
|
2.845151 0.000000 5.690301 -0.229852 -0.005797 0.090699
|
|
8.535452 0.000000 5.690301 0.229852 -0.026269 0.008316
|
|
2.845151 5.690301 5.690301 -0.211042 0.005797 -0.008316
|
|
8.535452 5.690301 5.690301 0.211042 0.026269 -0.090699
|
|
0.000000 2.845151 0.000000 -0.041770 0.009634 0.054332
|
|
5.690301 2.845151 0.000000 0.041770 -0.009176 0.058855
|
|
0.000000 8.535452 0.000000 -0.021298 -0.009634 -0.058855
|
|
5.690301 8.535452 0.000000 0.021298 0.009176 -0.054332
|
|
0.000000 2.845151 5.690301 0.021298 0.009176 -0.054332
|
|
5.690301 2.845151 5.690301 -0.021298 -0.009634 -0.058855
|
|
0.000000 8.535452 5.690301 0.041770 -0.009176 0.058855
|
|
5.690301 8.535452 5.690301 -0.041770 0.009634 0.054332
|
|
0.000000 0.000000 2.845151 0.020066 -0.086263 -0.220676
|
|
5.690301 0.000000 2.845151 -0.020066 -0.026924 0.220218
|
|
0.000000 5.690301 2.845151 0.062317 0.086263 -0.220218
|
|
5.690301 5.690301 2.845151 -0.062317 0.026924 0.220676
|
|
0.000000 0.000000 8.535452 -0.062317 0.026924 0.220676
|
|
5.690301 0.000000 8.535452 0.062317 0.086263 -0.220218
|
|
0.000000 5.690301 8.535452 -0.020066 -0.026924 0.220218
|
|
5.690301 5.690301 8.535452 0.020066 -0.086263 -0.220676
|
|
|
|
158 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.007731 -0.016879 0.032404
|
|
5.690301 0.000000 0.000000 0.007731 -0.031234 0.039730
|
|
0.000000 5.690301 0.000000 0.008011 0.016879 -0.039730
|
|
5.690301 5.690301 0.000000 -0.008011 0.031234 -0.032404
|
|
0.000000 0.000000 5.690301 -0.008011 0.031234 -0.032404
|
|
5.690301 0.000000 5.690301 0.008011 0.016879 -0.039730
|
|
0.000000 5.690301 5.690301 0.007731 -0.031234 0.039730
|
|
5.690301 5.690301 5.690301 -0.007731 -0.016879 0.032404
|
|
0.000000 2.845151 2.845151 -0.003766 0.020883 -0.031694
|
|
5.690301 2.845151 2.845151 0.003766 0.051251 -0.016419
|
|
0.000000 8.535452 2.845151 -0.028315 -0.020883 0.016419
|
|
5.690301 8.535452 2.845151 0.028315 -0.051251 0.031694
|
|
0.000000 2.845151 8.535452 0.028315 -0.051251 0.031694
|
|
5.690301 2.845151 8.535452 -0.028315 -0.020883 0.016419
|
|
0.000000 8.535452 8.535452 0.003766 0.051251 -0.016419
|
|
5.690301 8.535452 8.535452 -0.003766 0.020883 -0.031694
|
|
2.845151 0.000000 2.845151 0.011520 -0.037982 -0.020157
|
|
8.535452 0.000000 2.845151 -0.011520 -0.013433 -0.020437
|
|
2.845151 5.690301 2.845151 -0.018847 0.037982 0.020437
|
|
8.535452 5.690301 2.845151 0.018847 0.013433 0.020157
|
|
2.845151 0.000000 8.535452 0.018847 0.013433 0.020157
|
|
8.535452 0.000000 8.535452 -0.018847 0.037982 0.020437
|
|
2.845151 5.690301 8.535452 -0.011520 -0.013433 -0.020437
|
|
8.535452 5.690301 8.535452 0.011520 -0.037982 -0.020157
|
|
2.845151 2.845151 0.000000 0.014816 0.012425 0.041748
|
|
8.535452 2.845151 0.000000 -0.014816 0.028168 0.009667
|
|
2.845151 8.535452 0.000000 0.000460 -0.012425 -0.009667
|
|
8.535452 8.535452 0.000000 -0.000460 -0.028168 -0.041748
|
|
2.845151 2.845151 5.690301 -0.000460 -0.028168 -0.041748
|
|
8.535452 2.845151 5.690301 0.000460 -0.012425 -0.009667
|
|
2.845151 8.535452 5.690301 -0.014816 0.028168 0.009667
|
|
8.535452 8.535452 5.690301 0.014816 0.012425 0.041748
|
|
2.845151 2.845151 2.845151 0.013859 0.111190 -0.094315
|
|
8.535452 2.845151 2.845151 -0.013859 0.173271 -0.095419
|
|
2.845151 8.535452 2.845151 -0.042751 -0.111190 0.095419
|
|
8.535452 8.535452 2.845151 0.042751 -0.173271 0.094315
|
|
2.845151 2.845151 8.535452 0.042751 -0.173271 0.094315
|
|
8.535452 2.845151 8.535452 -0.042751 -0.111190 0.095419
|
|
2.845151 8.535452 8.535452 -0.013859 0.173271 -0.095419
|
|
8.535452 8.535452 8.535452 0.013859 0.111190 -0.094315
|
|
2.845151 0.000000 0.000000 0.089997 -0.143272 0.205487
|
|
8.535452 0.000000 0.000000 -0.089997 -0.046463 0.078974
|
|
2.845151 5.690301 0.000000 -0.029757 0.143272 -0.078974
|
|
8.535452 5.690301 0.000000 0.029757 0.046463 -0.205487
|
|
2.845151 0.000000 5.690301 0.029757 0.046463 -0.205487
|
|
8.535452 0.000000 5.690301 -0.029757 0.143272 -0.078974
|
|
2.845151 5.690301 5.690301 -0.089997 -0.046463 0.078974
|
|
8.535452 5.690301 5.690301 0.089997 -0.143272 0.205487
|
|
0.000000 2.845151 0.000000 0.048956 0.020164 0.086932
|
|
5.690301 2.845151 0.000000 -0.048956 0.139917 0.115824
|
|
0.000000 8.535452 0.000000 -0.047853 -0.020164 -0.115824
|
|
5.690301 8.535452 0.000000 0.047853 -0.139917 -0.086932
|
|
0.000000 2.845151 5.690301 0.047853 -0.139917 -0.086932
|
|
5.690301 2.845151 5.690301 -0.047853 -0.020164 -0.115824
|
|
0.000000 8.535452 5.690301 -0.048956 0.139917 0.115824
|
|
5.690301 8.535452 5.690301 0.048956 0.020164 0.086932
|
|
0.000000 0.000000 2.845151 -0.094297 -0.073073 -0.110161
|
|
5.690301 0.000000 2.845151 0.094297 -0.129683 -0.049921
|
|
0.000000 5.690301 2.845151 -0.032216 0.073073 0.049921
|
|
5.690301 5.690301 2.845151 0.032216 0.129683 0.110161
|
|
0.000000 0.000000 8.535452 0.032216 0.129683 0.110161
|
|
5.690301 0.000000 8.535452 -0.032216 0.073073 0.049921
|
|
0.000000 5.690301 8.535452 0.094297 -0.129683 -0.049921
|
|
5.690301 5.690301 8.535452 -0.094297 -0.073073 -0.110161
|
|
|
|
159 f = 3.242761 THz 20.374868 2PiTHz 108.166857 cm-1 13.410986 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.004450 -0.002271 0.004558
|
|
5.690301 0.000000 0.000000 0.004450 -0.000712 0.001940
|
|
0.000000 5.690301 0.000000 -0.000608 0.002271 -0.001940
|
|
5.690301 5.690301 0.000000 0.000608 0.000712 -0.004558
|
|
0.000000 0.000000 5.690301 0.000608 0.000712 -0.004558
|
|
5.690301 0.000000 5.690301 -0.000608 0.002271 -0.001940
|
|
0.000000 5.690301 5.690301 0.004450 -0.000712 0.001940
|
|
5.690301 5.690301 5.690301 -0.004450 -0.002271 0.004558
|
|
0.000000 2.845151 2.845151 0.014463 0.002066 -0.010430
|
|
5.690301 2.845151 2.845151 -0.014463 0.004432 0.007447
|
|
0.000000 8.535452 2.845151 0.005097 -0.002066 -0.007447
|
|
5.690301 8.535452 2.845151 -0.005097 -0.004432 0.010430
|
|
0.000000 2.845151 8.535452 -0.005097 -0.004432 0.010430
|
|
5.690301 2.845151 8.535452 0.005097 -0.002066 -0.007447
|
|
0.000000 8.535452 8.535452 -0.014463 0.004432 0.007447
|
|
5.690301 8.535452 8.535452 0.014463 0.002066 -0.010430
|
|
2.845151 0.000000 2.845151 0.002493 0.035605 -0.046449
|
|
8.535452 0.000000 2.845151 -0.002493 0.044971 -0.041391
|
|
2.845151 5.690301 2.845151 0.000126 -0.035605 0.041391
|
|
8.535452 5.690301 2.845151 -0.000126 -0.044971 0.046449
|
|
2.845151 0.000000 8.535452 -0.000126 -0.044971 0.046449
|
|
8.535452 0.000000 8.535452 0.000126 -0.035605 0.041391
|
|
2.845151 5.690301 8.535452 -0.002493 0.044971 -0.041391
|
|
8.535452 5.690301 8.535452 0.002493 0.035605 -0.046449
|
|
2.845151 2.845151 0.000000 0.008159 0.041999 -0.050068
|
|
8.535452 2.845151 0.000000 -0.008159 0.045841 -0.030508
|
|
2.845151 8.535452 0.000000 0.009718 -0.041999 0.030508
|
|
8.535452 8.535452 0.000000 -0.009718 -0.045841 0.050068
|
|
2.845151 2.845151 5.690301 -0.009718 -0.045841 0.050068
|
|
8.535452 2.845151 5.690301 0.009718 -0.041999 0.030508
|
|
2.845151 8.535452 5.690301 -0.008159 0.045841 -0.030508
|
|
8.535452 8.535452 5.690301 0.008159 0.041999 -0.050068
|
|
2.845151 2.845151 2.845151 0.002089 0.005237 -0.015854
|
|
8.535452 2.845151 2.845151 -0.002089 0.020388 0.004094
|
|
2.845151 8.535452 2.845151 0.008237 -0.005237 -0.004094
|
|
8.535452 8.535452 2.845151 -0.008237 -0.020388 0.015854
|
|
2.845151 2.845151 8.535452 -0.008237 -0.020388 0.015854
|
|
8.535452 2.845151 8.535452 0.008237 -0.005237 -0.004094
|
|
2.845151 8.535452 8.535452 -0.002089 0.020388 0.004094
|
|
8.535452 8.535452 8.535452 0.002089 0.005237 -0.015854
|
|
2.845151 0.000000 0.000000 0.039916 -0.024347 -0.025754
|
|
8.535452 0.000000 0.000000 -0.039916 0.012586 0.051379
|
|
2.845151 5.690301 0.000000 0.030582 0.024347 -0.051379
|
|
8.535452 5.690301 0.000000 -0.030582 -0.012586 0.025754
|
|
2.845151 0.000000 5.690301 -0.030582 -0.012586 0.025754
|
|
8.535452 0.000000 5.690301 0.030582 0.024347 -0.051379
|
|
2.845151 5.690301 5.690301 -0.039916 0.012586 0.051379
|
|
8.535452 5.690301 5.690301 0.039916 -0.024347 -0.025754
|
|
0.000000 2.845151 0.000000 0.008493 0.168531 -0.153714
|
|
5.690301 2.845151 0.000000 -0.008493 0.177865 -0.164040
|
|
0.000000 8.535452 0.000000 -0.028441 -0.168531 0.164040
|
|
5.690301 8.535452 0.000000 0.028441 -0.177865 0.153714
|
|
0.000000 2.845151 5.690301 0.028441 -0.177865 0.153714
|
|
5.690301 2.845151 5.690301 -0.028441 -0.168531 0.164040
|
|
0.000000 8.535452 5.690301 -0.008493 0.177865 -0.164040
|
|
5.690301 8.535452 5.690301 0.008493 0.168531 -0.153714
|
|
0.000000 0.000000 2.845151 0.030991 0.155803 -0.208447
|
|
5.690301 0.000000 2.845151 -0.030991 0.161950 -0.137949
|
|
0.000000 5.690301 2.845151 0.046142 -0.155803 0.137949
|
|
5.690301 5.690301 2.845151 -0.046142 -0.161950 0.208447
|
|
0.000000 0.000000 8.535452 -0.046142 -0.161950 0.208447
|
|
5.690301 0.000000 8.535452 0.046142 -0.155803 0.137949
|
|
0.000000 5.690301 8.535452 -0.030991 0.161950 -0.137949
|
|
5.690301 5.690301 8.535452 0.030991 0.155803 -0.208447
|
|
|
|
160 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.072089 0.024172 0.003277
|
|
5.690301 0.000000 0.000000 -0.072089 -0.024172 -0.003277
|
|
0.000000 5.690301 0.000000 0.072089 0.024172 -0.003277
|
|
5.690301 5.690301 0.000000 0.072089 -0.024172 0.003277
|
|
0.000000 0.000000 5.690301 0.072089 -0.024172 0.003277
|
|
5.690301 0.000000 5.690301 0.072089 0.024172 -0.003277
|
|
0.000000 5.690301 5.690301 -0.072089 -0.024172 -0.003277
|
|
5.690301 5.690301 5.690301 -0.072089 0.024172 0.003277
|
|
0.000000 2.845151 2.845151 -0.067375 -0.111987 0.085362
|
|
5.690301 2.845151 2.845151 -0.067375 0.111987 -0.085362
|
|
0.000000 8.535452 2.845151 0.067375 -0.111987 -0.085362
|
|
5.690301 8.535452 2.845151 0.067375 0.111987 0.085362
|
|
0.000000 2.845151 8.535452 0.067375 0.111987 0.085362
|
|
5.690301 2.845151 8.535452 0.067375 -0.111987 -0.085362
|
|
0.000000 8.535452 8.535452 -0.067375 0.111987 -0.085362
|
|
5.690301 8.535452 8.535452 -0.067375 -0.111987 0.085362
|
|
2.845151 0.000000 2.845151 -0.038657 -0.012735 -0.065182
|
|
8.535452 0.000000 2.845151 -0.038657 0.012735 0.065182
|
|
2.845151 5.690301 2.845151 0.038657 -0.012735 0.065182
|
|
8.535452 5.690301 2.845151 0.038657 0.012735 -0.065182
|
|
2.845151 0.000000 8.535452 0.038657 0.012735 -0.065182
|
|
8.535452 0.000000 8.535452 0.038657 -0.012735 0.065182
|
|
2.845151 5.690301 8.535452 -0.038657 0.012735 0.065182
|
|
8.535452 5.690301 8.535452 -0.038657 -0.012735 -0.065182
|
|
2.845151 2.845151 0.000000 -0.053003 0.137094 -0.000040
|
|
8.535452 2.845151 0.000000 -0.053003 -0.137094 0.000040
|
|
2.845151 8.535452 0.000000 0.053003 0.137094 0.000040
|
|
8.535452 8.535452 0.000000 0.053003 -0.137094 -0.000040
|
|
2.845151 2.845151 5.690301 0.053003 -0.137094 -0.000040
|
|
8.535452 2.845151 5.690301 0.053003 0.137094 0.000040
|
|
2.845151 8.535452 5.690301 -0.053003 -0.137094 0.000040
|
|
8.535452 8.535452 5.690301 -0.053003 0.137094 -0.000040
|
|
2.845151 2.845151 2.845151 -0.072801 -0.013760 -0.000043
|
|
8.535452 2.845151 2.845151 -0.072801 0.013760 0.000043
|
|
2.845151 8.535452 2.845151 0.072801 -0.013760 0.000043
|
|
8.535452 8.535452 2.845151 0.072801 0.013760 -0.000043
|
|
2.845151 2.845151 8.535452 0.072801 0.013760 -0.000043
|
|
8.535452 2.845151 8.535452 0.072801 -0.013760 0.000043
|
|
2.845151 8.535452 8.535452 -0.072801 0.013760 0.000043
|
|
8.535452 8.535452 8.535452 -0.072801 -0.013760 -0.000043
|
|
2.845151 0.000000 0.000000 -0.077895 0.148135 -0.070432
|
|
8.535452 0.000000 0.000000 -0.077895 -0.148135 0.070432
|
|
2.845151 5.690301 0.000000 0.077895 0.148135 0.070432
|
|
8.535452 5.690301 0.000000 0.077895 -0.148135 -0.070432
|
|
2.845151 0.000000 5.690301 0.077895 -0.148135 -0.070432
|
|
8.535452 0.000000 5.690301 0.077895 0.148135 0.070432
|
|
2.845151 5.690301 5.690301 -0.077895 -0.148135 0.070432
|
|
8.535452 5.690301 5.690301 -0.077895 0.148135 -0.070432
|
|
0.000000 2.845151 0.000000 -0.057272 0.026119 0.092237
|
|
5.690301 2.845151 0.000000 -0.057272 -0.026119 -0.092237
|
|
0.000000 8.535452 0.000000 0.057272 0.026119 -0.092237
|
|
5.690301 8.535452 0.000000 0.057272 -0.026119 0.092237
|
|
0.000000 2.845151 5.690301 0.057272 -0.026119 0.092237
|
|
5.690301 2.845151 5.690301 0.057272 0.026119 -0.092237
|
|
0.000000 8.535452 5.690301 -0.057272 -0.026119 -0.092237
|
|
5.690301 8.535452 5.690301 -0.057272 0.026119 0.092237
|
|
0.000000 0.000000 2.845151 -0.041771 -0.121006 0.003540
|
|
5.690301 0.000000 2.845151 -0.041771 0.121006 -0.003540
|
|
0.000000 5.690301 2.845151 0.041771 -0.121006 -0.003540
|
|
5.690301 5.690301 2.845151 0.041771 0.121006 0.003540
|
|
0.000000 0.000000 8.535452 0.041771 0.121006 0.003540
|
|
5.690301 0.000000 8.535452 0.041771 -0.121006 -0.003540
|
|
0.000000 5.690301 8.535452 -0.041771 0.121006 -0.003540
|
|
5.690301 5.690301 8.535452 -0.041771 -0.121006 0.003540
|
|
|
|
161 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.020281 0.121582 0.064756
|
|
5.690301 0.000000 0.000000 0.020281 -0.121582 -0.064756
|
|
0.000000 5.690301 0.000000 -0.020281 0.121582 -0.064756
|
|
5.690301 5.690301 0.000000 -0.020281 -0.121582 0.064756
|
|
0.000000 0.000000 5.690301 -0.020281 -0.121582 0.064756
|
|
5.690301 0.000000 5.690301 -0.020281 0.121582 -0.064756
|
|
0.000000 5.690301 5.690301 0.020281 -0.121582 -0.064756
|
|
5.690301 5.690301 5.690301 0.020281 0.121582 0.064756
|
|
0.000000 2.845151 2.845151 0.014963 0.031949 0.063824
|
|
5.690301 2.845151 2.845151 0.014963 -0.031949 -0.063824
|
|
0.000000 8.535452 2.845151 -0.014963 0.031949 -0.063824
|
|
5.690301 8.535452 2.845151 -0.014963 -0.031949 0.063824
|
|
0.000000 2.845151 8.535452 -0.014963 -0.031949 0.063824
|
|
5.690301 2.845151 8.535452 -0.014963 0.031949 -0.063824
|
|
0.000000 8.535452 8.535452 0.014963 -0.031949 -0.063824
|
|
5.690301 8.535452 8.535452 0.014963 0.031949 0.063824
|
|
2.845151 0.000000 2.845151 0.038854 0.130944 -0.056578
|
|
8.535452 0.000000 2.845151 0.038854 -0.130944 0.056578
|
|
2.845151 5.690301 2.845151 -0.038854 0.130944 0.056578
|
|
8.535452 5.690301 2.845151 -0.038854 -0.130944 -0.056578
|
|
2.845151 0.000000 8.535452 -0.038854 -0.130944 -0.056578
|
|
8.535452 0.000000 8.535452 -0.038854 0.130944 0.056578
|
|
2.845151 5.690301 8.535452 0.038854 -0.130944 0.056578
|
|
8.535452 5.690301 8.535452 0.038854 0.130944 -0.056578
|
|
2.845151 2.845151 0.000000 -0.045679 -0.040025 0.086128
|
|
8.535452 2.845151 0.000000 -0.045679 0.040025 -0.086128
|
|
2.845151 8.535452 0.000000 0.045679 -0.040025 -0.086128
|
|
8.535452 8.535452 0.000000 0.045679 0.040025 0.086128
|
|
2.845151 2.845151 5.690301 0.045679 0.040025 0.086128
|
|
8.535452 2.845151 5.690301 0.045679 -0.040025 -0.086128
|
|
2.845151 8.535452 5.690301 -0.045679 0.040025 -0.086128
|
|
8.535452 8.535452 5.690301 -0.045679 -0.040025 0.086128
|
|
2.845151 2.845151 2.845151 0.016168 0.141490 0.093064
|
|
8.535452 2.845151 2.845151 0.016168 -0.141490 -0.093064
|
|
2.845151 8.535452 2.845151 -0.016168 0.141490 -0.093064
|
|
8.535452 8.535452 2.845151 -0.016168 -0.141490 0.093064
|
|
2.845151 2.845151 8.535452 -0.016168 -0.141490 0.093064
|
|
8.535452 2.845151 8.535452 -0.016168 0.141490 -0.093064
|
|
2.845151 8.535452 8.535452 0.016168 -0.141490 -0.093064
|
|
8.535452 8.535452 8.535452 0.016168 0.141490 0.093064
|
|
2.845151 0.000000 0.000000 0.021914 -0.043249 -0.061135
|
|
8.535452 0.000000 0.000000 0.021914 0.043249 0.061135
|
|
2.845151 5.690301 0.000000 -0.021914 -0.043249 0.061135
|
|
8.535452 5.690301 0.000000 -0.021914 0.043249 -0.061135
|
|
2.845151 0.000000 5.690301 -0.021914 0.043249 -0.061135
|
|
8.535452 0.000000 5.690301 -0.021914 -0.043249 0.061135
|
|
2.845151 5.690301 5.690301 0.021914 0.043249 0.061135
|
|
8.535452 5.690301 5.690301 0.021914 -0.043249 -0.061135
|
|
0.000000 2.845151 0.000000 -0.049357 0.131374 0.068964
|
|
5.690301 2.845151 0.000000 -0.049357 -0.131374 -0.068964
|
|
0.000000 8.535452 0.000000 0.049357 0.131374 -0.068964
|
|
5.690301 8.535452 0.000000 0.049357 -0.131374 0.068964
|
|
0.000000 2.845151 5.690301 0.049357 -0.131374 0.068964
|
|
5.690301 2.845151 5.690301 0.049357 0.131374 -0.068964
|
|
0.000000 8.535452 5.690301 -0.049357 -0.131374 -0.068964
|
|
5.690301 8.535452 5.690301 -0.049357 0.131374 0.068964
|
|
0.000000 0.000000 2.845151 0.041983 0.034522 0.069972
|
|
5.690301 0.000000 2.845151 0.041983 -0.034522 -0.069972
|
|
0.000000 5.690301 2.845151 -0.041983 0.034522 -0.069972
|
|
5.690301 5.690301 2.845151 -0.041983 -0.034522 0.069972
|
|
0.000000 0.000000 8.535452 -0.041983 -0.034522 0.069972
|
|
5.690301 0.000000 8.535452 -0.041983 0.034522 -0.069972
|
|
0.000000 5.690301 8.535452 0.041983 -0.034522 -0.069972
|
|
5.690301 5.690301 8.535452 0.041983 0.034522 0.069972
|
|
|
|
162 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.061297 0.004839 -0.011591
|
|
5.690301 0.000000 0.000000 -0.061297 -0.004839 0.011591
|
|
0.000000 5.690301 0.000000 0.061297 0.004839 0.011591
|
|
5.690301 5.690301 0.000000 0.061297 -0.004839 -0.011591
|
|
0.000000 0.000000 5.690301 0.061297 -0.004839 -0.011591
|
|
5.690301 0.000000 5.690301 0.061297 0.004839 0.011591
|
|
0.000000 5.690301 5.690301 -0.061297 -0.004839 0.011591
|
|
5.690301 5.690301 5.690301 -0.061297 0.004839 -0.011591
|
|
0.000000 2.845151 2.845151 -0.038344 0.052481 0.070684
|
|
5.690301 2.845151 2.845151 -0.038344 -0.052481 -0.070684
|
|
0.000000 8.535452 2.845151 0.038344 0.052481 -0.070684
|
|
5.690301 8.535452 2.845151 0.038344 -0.052481 0.070684
|
|
0.000000 2.845151 8.535452 0.038344 -0.052481 0.070684
|
|
5.690301 2.845151 8.535452 0.038344 0.052481 -0.070684
|
|
0.000000 8.535452 8.535452 -0.038344 -0.052481 -0.070684
|
|
5.690301 8.535452 8.535452 -0.038344 0.052481 0.070684
|
|
2.845151 0.000000 2.845151 -0.136458 -0.043965 -0.085947
|
|
8.535452 0.000000 2.845151 -0.136458 0.043965 0.085947
|
|
2.845151 5.690301 2.845151 0.136458 -0.043965 0.085947
|
|
8.535452 5.690301 2.845151 0.136458 0.043965 -0.085947
|
|
2.845151 0.000000 8.535452 0.136458 0.043965 -0.085947
|
|
8.535452 0.000000 8.535452 0.136458 -0.043965 0.085947
|
|
2.845151 5.690301 8.535452 -0.136458 0.043965 0.085947
|
|
8.535452 5.690301 8.535452 -0.136458 -0.043965 -0.085947
|
|
2.845151 2.845151 0.000000 0.033438 -0.123296 -0.016491
|
|
8.535452 2.845151 0.000000 0.033438 0.123296 0.016491
|
|
2.845151 8.535452 0.000000 -0.033438 -0.123296 0.016491
|
|
8.535452 8.535452 0.000000 -0.033438 0.123296 -0.016491
|
|
2.845151 2.845151 5.690301 -0.033438 0.123296 -0.016491
|
|
8.535452 2.845151 5.690301 -0.033438 -0.123296 0.016491
|
|
2.845151 8.535452 5.690301 0.033438 0.123296 0.016491
|
|
8.535452 8.535452 5.690301 0.033438 -0.123296 -0.016491
|
|
2.845151 2.845151 2.845151 -0.041432 -0.047506 -0.017819
|
|
8.535452 2.845151 2.845151 -0.041432 0.047506 0.017819
|
|
2.845151 8.535452 2.845151 0.041432 -0.047506 0.017819
|
|
8.535452 8.535452 2.845151 0.041432 0.047506 -0.017819
|
|
2.845151 2.845151 8.535452 0.041432 0.047506 -0.017819
|
|
8.535452 2.845151 8.535452 0.041432 -0.047506 0.017819
|
|
2.845151 8.535452 8.535452 -0.041432 0.047506 0.017819
|
|
8.535452 8.535452 8.535452 -0.041432 -0.047506 -0.017819
|
|
2.845151 0.000000 0.000000 -0.066234 -0.133226 -0.092869
|
|
8.535452 0.000000 0.000000 -0.066234 0.133226 0.092869
|
|
2.845151 5.690301 0.000000 0.066234 -0.133226 0.092869
|
|
8.535452 5.690301 0.000000 0.066234 0.133226 -0.092869
|
|
2.845151 0.000000 5.690301 0.066234 0.133226 -0.092869
|
|
8.535452 0.000000 5.690301 0.066234 -0.133226 0.092869
|
|
2.845151 5.690301 5.690301 -0.066234 0.133226 0.092869
|
|
8.535452 5.690301 5.690301 -0.066234 -0.133226 -0.092869
|
|
0.000000 2.845151 0.000000 0.036131 0.005229 0.076377
|
|
5.690301 2.845151 0.000000 0.036131 -0.005229 -0.076377
|
|
0.000000 8.535452 0.000000 -0.036131 0.005229 -0.076377
|
|
5.690301 8.535452 0.000000 -0.036131 -0.005229 0.076377
|
|
0.000000 2.845151 5.690301 -0.036131 -0.005229 0.076377
|
|
5.690301 2.845151 5.690301 -0.036131 0.005229 -0.076377
|
|
0.000000 8.535452 5.690301 0.036131 -0.005229 -0.076377
|
|
5.690301 8.535452 5.690301 0.036131 0.005229 0.076377
|
|
0.000000 0.000000 2.845151 -0.147448 0.056708 -0.012524
|
|
5.690301 0.000000 2.845151 -0.147448 -0.056708 0.012524
|
|
0.000000 5.690301 2.845151 0.147448 0.056708 0.012524
|
|
5.690301 5.690301 2.845151 0.147448 -0.056708 -0.012524
|
|
0.000000 0.000000 8.535452 0.147448 -0.056708 -0.012524
|
|
5.690301 0.000000 8.535452 0.147448 0.056708 0.012524
|
|
0.000000 5.690301 8.535452 -0.147448 -0.056708 0.012524
|
|
5.690301 5.690301 8.535452 -0.147448 0.056708 -0.012524
|
|
|
|
163 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.022068 0.071911 0.002366
|
|
5.690301 0.000000 0.000000 -0.022068 -0.071911 -0.002366
|
|
0.000000 5.690301 0.000000 0.022068 0.071911 -0.002366
|
|
5.690301 5.690301 0.000000 0.022068 -0.071911 0.002366
|
|
0.000000 0.000000 5.690301 0.022068 -0.071911 0.002366
|
|
5.690301 0.000000 5.690301 0.022068 0.071911 -0.002366
|
|
0.000000 5.690301 5.690301 -0.022068 -0.071911 -0.002366
|
|
5.690301 5.690301 5.690301 -0.022068 0.071911 0.002366
|
|
0.000000 2.845151 2.845151 0.004201 -0.041060 -0.073172
|
|
5.690301 2.845151 2.845151 0.004201 0.041060 0.073172
|
|
0.000000 8.535452 2.845151 -0.004201 -0.041060 0.073172
|
|
5.690301 8.535452 2.845151 -0.004201 0.041060 -0.073172
|
|
0.000000 2.845151 8.535452 -0.004201 0.041060 -0.073172
|
|
5.690301 2.845151 8.535452 -0.004201 -0.041060 0.073172
|
|
0.000000 8.535452 8.535452 0.004201 0.041060 0.073172
|
|
5.690301 8.535452 8.535452 0.004201 -0.041060 -0.073172
|
|
2.845151 0.000000 2.845151 -0.151954 0.069769 0.125543
|
|
8.535452 0.000000 2.845151 -0.151954 -0.069769 -0.125543
|
|
2.845151 5.690301 2.845151 0.151954 0.069769 -0.125543
|
|
8.535452 5.690301 2.845151 0.151954 -0.069769 0.125543
|
|
2.845151 0.000000 8.535452 0.151954 -0.069769 0.125543
|
|
8.535452 0.000000 8.535452 0.151954 0.069769 -0.125543
|
|
2.845151 5.690301 8.535452 -0.151954 -0.069769 -0.125543
|
|
8.535452 5.690301 8.535452 -0.151954 0.069769 0.125543
|
|
2.845151 2.845151 0.000000 -0.034902 -0.000425 -0.003132
|
|
8.535452 2.845151 0.000000 -0.034902 0.000425 0.003132
|
|
2.845151 8.535452 0.000000 0.034902 -0.000425 0.003132
|
|
8.535452 8.535452 0.000000 0.034902 0.000425 -0.003132
|
|
2.845151 2.845151 5.690301 0.034902 0.000425 -0.003132
|
|
8.535452 2.845151 5.690301 0.034902 -0.000425 0.003132
|
|
2.845151 8.535452 5.690301 -0.034902 0.000425 0.003132
|
|
8.535452 8.535452 5.690301 -0.034902 -0.000425 -0.003132
|
|
2.845151 2.845151 2.845151 0.004539 0.075388 -0.003384
|
|
8.535452 2.845151 2.845151 0.004539 -0.075388 0.003384
|
|
2.845151 8.535452 2.845151 -0.004539 0.075388 0.003384
|
|
8.535452 8.535452 2.845151 -0.004539 -0.075388 -0.003384
|
|
2.845151 2.845151 8.535452 -0.004539 -0.075388 -0.003384
|
|
8.535452 2.845151 8.535452 -0.004539 0.075388 0.003384
|
|
2.845151 8.535452 8.535452 0.004539 -0.075388 0.003384
|
|
8.535452 8.535452 8.535452 0.004539 0.075388 -0.003384
|
|
2.845151 0.000000 0.000000 -0.023846 -0.000460 0.135654
|
|
8.535452 0.000000 0.000000 -0.023846 0.000460 -0.135654
|
|
2.845151 5.690301 0.000000 0.023846 -0.000460 -0.135654
|
|
8.535452 5.690301 0.000000 0.023846 0.000460 0.135654
|
|
2.845151 0.000000 5.690301 0.023846 0.000460 0.135654
|
|
8.535452 0.000000 5.690301 0.023846 -0.000460 -0.135654
|
|
2.845151 5.690301 5.690301 -0.023846 0.000460 -0.135654
|
|
8.535452 5.690301 5.690301 -0.023846 -0.000460 0.135654
|
|
0.000000 2.845151 0.000000 -0.037713 0.077703 -0.079065
|
|
5.690301 2.845151 0.000000 -0.037713 -0.077703 0.079065
|
|
0.000000 8.535452 0.000000 0.037713 0.077703 0.079065
|
|
5.690301 8.535452 0.000000 0.037713 -0.077703 -0.079065
|
|
0.000000 2.845151 5.690301 0.037713 -0.077703 -0.079065
|
|
5.690301 2.845151 5.690301 0.037713 0.077703 0.079065
|
|
0.000000 8.535452 5.690301 -0.037713 -0.077703 0.079065
|
|
5.690301 8.535452 5.690301 -0.037713 0.077703 -0.079065
|
|
0.000000 0.000000 2.845151 -0.164192 -0.044366 0.002557
|
|
5.690301 0.000000 2.845151 -0.164192 0.044366 -0.002557
|
|
0.000000 5.690301 2.845151 0.164192 -0.044366 -0.002557
|
|
5.690301 5.690301 2.845151 0.164192 0.044366 0.002557
|
|
0.000000 0.000000 8.535452 0.164192 0.044366 0.002557
|
|
5.690301 0.000000 8.535452 0.164192 -0.044366 -0.002557
|
|
0.000000 5.690301 8.535452 -0.164192 0.044366 -0.002557
|
|
5.690301 5.690301 8.535452 -0.164192 -0.044366 0.002557
|
|
|
|
164 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.075816 -0.039234 0.009290
|
|
5.690301 0.000000 0.000000 -0.075816 0.039234 -0.009290
|
|
0.000000 5.690301 0.000000 0.075816 -0.039234 -0.009290
|
|
5.690301 5.690301 0.000000 0.075816 0.039234 0.009290
|
|
0.000000 0.000000 5.690301 0.075816 0.039234 0.009290
|
|
5.690301 0.000000 5.690301 0.075816 -0.039234 -0.009290
|
|
0.000000 5.690301 5.690301 -0.075816 0.039234 -0.009290
|
|
5.690301 5.690301 5.690301 -0.075816 -0.039234 0.009290
|
|
0.000000 2.845151 2.845151 -0.007691 0.046867 0.023170
|
|
5.690301 2.845151 2.845151 -0.007691 -0.046867 -0.023170
|
|
0.000000 8.535452 2.845151 0.007691 0.046867 -0.023170
|
|
5.690301 8.535452 2.845151 0.007691 -0.046867 0.023170
|
|
0.000000 2.845151 8.535452 0.007691 -0.046867 0.023170
|
|
5.690301 2.845151 8.535452 0.007691 0.046867 -0.023170
|
|
0.000000 8.535452 8.535452 -0.007691 -0.046867 -0.023170
|
|
5.690301 8.535452 8.535452 -0.007691 0.046867 0.023170
|
|
2.845151 0.000000 2.845151 0.039372 -0.053886 0.062847
|
|
8.535452 0.000000 2.845151 0.039372 0.053886 -0.062847
|
|
2.845151 5.690301 2.845151 -0.039372 -0.053886 -0.062847
|
|
8.535452 5.690301 2.845151 -0.039372 0.053886 0.062847
|
|
2.845151 0.000000 8.535452 -0.039372 0.053886 0.062847
|
|
8.535452 0.000000 8.535452 -0.039372 -0.053886 -0.062847
|
|
2.845151 5.690301 8.535452 0.039372 0.053886 -0.062847
|
|
8.535452 5.690301 8.535452 0.039372 -0.053886 0.062847
|
|
2.845151 2.845151 0.000000 -0.190599 -0.050801 0.013788
|
|
8.535452 2.845151 0.000000 -0.190599 0.050801 -0.013788
|
|
2.845151 8.535452 0.000000 0.190599 -0.050801 -0.013788
|
|
8.535452 8.535452 0.000000 0.190599 0.050801 0.013788
|
|
2.845151 2.845151 5.690301 0.190599 0.050801 0.013788
|
|
8.535452 2.845151 5.690301 0.190599 -0.050801 -0.013788
|
|
2.845151 8.535452 5.690301 -0.190599 0.050801 -0.013788
|
|
8.535452 8.535452 5.690301 -0.190599 -0.050801 0.013788
|
|
2.845151 2.845151 2.845151 -0.008311 -0.058226 0.014899
|
|
8.535452 2.845151 2.845151 -0.008311 0.058226 -0.014899
|
|
2.845151 8.535452 2.845151 0.008311 -0.058226 -0.014899
|
|
8.535452 8.535452 2.845151 0.008311 0.058226 0.014899
|
|
2.845151 2.845151 8.535452 0.008311 0.058226 0.014899
|
|
8.535452 2.845151 8.535452 0.008311 -0.058226 -0.014899
|
|
2.845151 8.535452 8.535452 -0.008311 0.058226 -0.014899
|
|
8.535452 8.535452 8.535452 -0.008311 -0.058226 0.014899
|
|
2.845151 0.000000 0.000000 -0.081922 -0.054893 0.067908
|
|
8.535452 0.000000 0.000000 -0.081922 0.054893 -0.067908
|
|
2.845151 5.690301 0.000000 0.081922 -0.054893 -0.067908
|
|
8.535452 5.690301 0.000000 0.081922 0.054893 0.067908
|
|
2.845151 0.000000 5.690301 0.081922 0.054893 0.067908
|
|
8.535452 0.000000 5.690301 0.081922 -0.054893 -0.067908
|
|
2.845151 5.690301 5.690301 -0.081922 0.054893 -0.067908
|
|
8.535452 5.690301 5.690301 -0.081922 -0.054893 0.067908
|
|
0.000000 2.845151 0.000000 -0.205949 -0.042394 0.025036
|
|
5.690301 2.845151 0.000000 -0.205949 0.042394 -0.025036
|
|
0.000000 8.535452 0.000000 0.205949 -0.042394 -0.025036
|
|
5.690301 8.535452 0.000000 0.205949 0.042394 0.025036
|
|
0.000000 2.845151 5.690301 0.205949 0.042394 0.025036
|
|
5.690301 2.845151 5.690301 0.205949 -0.042394 -0.025036
|
|
0.000000 8.535452 5.690301 -0.205949 0.042394 -0.025036
|
|
5.690301 8.535452 5.690301 -0.205949 -0.042394 0.025036
|
|
0.000000 0.000000 2.845151 0.042543 0.050641 0.010038
|
|
5.690301 0.000000 2.845151 0.042543 -0.050641 -0.010038
|
|
0.000000 5.690301 2.845151 -0.042543 0.050641 -0.010038
|
|
5.690301 5.690301 2.845151 -0.042543 -0.050641 0.010038
|
|
0.000000 0.000000 8.535452 -0.042543 -0.050641 0.010038
|
|
5.690301 0.000000 8.535452 -0.042543 0.050641 -0.010038
|
|
0.000000 5.690301 8.535452 0.042543 -0.050641 -0.010038
|
|
5.690301 5.690301 8.535452 0.042543 0.050641 0.010038
|
|
|
|
165 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.139526 0.038034 -0.004888
|
|
5.690301 0.000000 0.000000 -0.139526 -0.038034 0.004888
|
|
0.000000 5.690301 0.000000 0.139526 0.038034 0.004888
|
|
5.690301 5.690301 0.000000 0.139526 -0.038034 -0.004888
|
|
0.000000 0.000000 5.690301 0.139526 -0.038034 -0.004888
|
|
5.690301 0.000000 5.690301 0.139526 0.038034 0.004888
|
|
0.000000 5.690301 5.690301 -0.139526 -0.038034 0.004888
|
|
5.690301 5.690301 5.690301 -0.139526 0.038034 -0.004888
|
|
0.000000 2.845151 2.845151 -0.125597 0.006322 -0.089816
|
|
5.690301 2.845151 2.845151 -0.125597 -0.006322 0.089816
|
|
0.000000 8.535452 2.845151 0.125597 0.006322 0.089816
|
|
5.690301 8.535452 2.845151 0.125597 -0.006322 -0.089816
|
|
0.000000 2.845151 8.535452 0.125597 -0.006322 -0.089816
|
|
5.690301 2.845151 8.535452 0.125597 0.006322 0.089816
|
|
0.000000 8.535452 8.535452 -0.125597 -0.006322 0.089816
|
|
5.690301 8.535452 8.535452 -0.125597 0.006322 -0.089816
|
|
2.845151 0.000000 2.845151 0.083641 0.039375 0.002644
|
|
8.535452 0.000000 2.845151 0.083641 -0.039375 -0.002644
|
|
2.845151 5.690301 2.845151 -0.083641 0.039375 -0.002644
|
|
8.535452 5.690301 2.845151 -0.083641 -0.039375 0.002644
|
|
2.845151 0.000000 8.535452 -0.083641 -0.039375 0.002644
|
|
8.535452 0.000000 8.535452 -0.083641 0.039375 -0.002644
|
|
2.845151 5.690301 8.535452 0.083641 -0.039375 -0.002644
|
|
8.535452 5.690301 8.535452 0.083641 0.039375 0.002644
|
|
2.845151 2.845151 0.000000 0.057371 -0.029916 -0.010463
|
|
8.535452 2.845151 0.000000 0.057371 0.029916 0.010463
|
|
2.845151 8.535452 0.000000 -0.057371 -0.029916 0.010463
|
|
8.535452 8.535452 0.000000 -0.057371 0.029916 -0.010463
|
|
2.845151 2.845151 5.690301 -0.057371 0.029916 -0.010463
|
|
8.535452 2.845151 5.690301 -0.057371 -0.029916 0.010463
|
|
2.845151 8.535452 5.690301 0.057371 0.029916 0.010463
|
|
8.535452 8.535452 5.690301 0.057371 -0.029916 -0.010463
|
|
2.845151 2.845151 2.845151 -0.135712 0.042546 -0.011306
|
|
8.535452 2.845151 2.845151 -0.135712 -0.042546 0.011306
|
|
2.845151 8.535452 2.845151 0.135712 0.042546 0.011306
|
|
8.535452 8.535452 2.845151 0.135712 -0.042546 -0.011306
|
|
2.845151 2.845151 8.535452 0.135712 -0.042546 -0.011306
|
|
8.535452 2.845151 8.535452 0.135712 0.042546 0.011306
|
|
2.845151 8.535452 8.535452 -0.135712 -0.042546 0.011306
|
|
8.535452 8.535452 8.535452 -0.135712 0.042546 -0.011306
|
|
2.845151 0.000000 0.000000 -0.150763 -0.032326 0.002857
|
|
8.535452 0.000000 0.000000 -0.150763 0.032326 -0.002857
|
|
2.845151 5.690301 0.000000 0.150763 -0.032326 -0.002857
|
|
8.535452 5.690301 0.000000 0.150763 0.032326 0.002857
|
|
2.845151 0.000000 5.690301 0.150763 0.032326 0.002857
|
|
8.535452 0.000000 5.690301 0.150763 -0.032326 -0.002857
|
|
2.845151 5.690301 5.690301 -0.150763 0.032326 -0.002857
|
|
8.535452 5.690301 5.690301 -0.150763 -0.032326 0.002857
|
|
0.000000 2.845151 0.000000 0.061992 0.041097 -0.097049
|
|
5.690301 2.845151 0.000000 0.061992 -0.041097 0.097049
|
|
0.000000 8.535452 0.000000 -0.061992 0.041097 0.097049
|
|
5.690301 8.535452 0.000000 -0.061992 -0.041097 -0.097049
|
|
0.000000 2.845151 5.690301 -0.061992 -0.041097 -0.097049
|
|
5.690301 2.845151 5.690301 -0.061992 0.041097 0.097049
|
|
0.000000 8.535452 5.690301 0.061992 -0.041097 0.097049
|
|
5.690301 8.535452 5.690301 0.061992 0.041097 -0.097049
|
|
0.000000 0.000000 2.845151 0.090377 0.006831 -0.005282
|
|
5.690301 0.000000 2.845151 0.090377 -0.006831 0.005282
|
|
0.000000 5.690301 2.845151 -0.090377 0.006831 0.005282
|
|
5.690301 5.690301 2.845151 -0.090377 -0.006831 -0.005282
|
|
0.000000 0.000000 8.535452 -0.090377 -0.006831 -0.005282
|
|
5.690301 0.000000 8.535452 -0.090377 0.006831 0.005282
|
|
0.000000 5.690301 8.535452 0.090377 -0.006831 0.005282
|
|
5.690301 5.690301 8.535452 0.090377 0.006831 -0.005282
|
|
|
|
166 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.010765 -0.030977 0.123028
|
|
5.690301 0.000000 0.000000 -0.010765 0.030977 -0.123028
|
|
0.000000 5.690301 0.000000 0.010765 -0.030977 -0.123028
|
|
5.690301 5.690301 0.000000 0.010765 0.030977 0.123028
|
|
0.000000 0.000000 5.690301 0.010765 0.030977 0.123028
|
|
5.690301 0.000000 5.690301 0.010765 -0.030977 -0.123028
|
|
0.000000 5.690301 5.690301 -0.010765 0.030977 -0.123028
|
|
5.690301 5.690301 5.690301 -0.010765 -0.030977 0.123028
|
|
0.000000 2.845151 2.845151 -0.021077 -0.029768 -0.014230
|
|
5.690301 2.845151 2.845151 -0.021077 0.029768 0.014230
|
|
0.000000 8.535452 2.845151 0.021077 -0.029768 0.014230
|
|
5.690301 8.535452 2.845151 0.021077 0.029768 -0.014230
|
|
0.000000 2.845151 8.535452 0.021077 0.029768 -0.014230
|
|
5.690301 2.845151 8.535452 0.021077 -0.029768 0.014230
|
|
0.000000 8.535452 8.535452 -0.021077 0.029768 0.014230
|
|
5.690301 8.535452 8.535452 -0.021077 -0.029768 -0.014230
|
|
2.845151 0.000000 2.845151 -0.020078 -0.084194 0.037788
|
|
8.535452 0.000000 2.845151 -0.020078 0.084194 -0.037788
|
|
2.845151 5.690301 2.845151 0.020078 -0.084194 -0.037788
|
|
8.535452 5.690301 2.845151 0.020078 0.084194 0.037788
|
|
2.845151 0.000000 8.535452 0.020078 0.084194 0.037788
|
|
8.535452 0.000000 8.535452 0.020078 -0.084194 -0.037788
|
|
2.845151 5.690301 8.535452 -0.020078 0.084194 -0.037788
|
|
8.535452 5.690301 8.535452 -0.020078 -0.084194 0.037788
|
|
2.845151 2.845151 0.000000 0.053678 -0.003668 0.167660
|
|
8.535452 2.845151 0.000000 0.053678 0.003668 -0.167660
|
|
2.845151 8.535452 0.000000 -0.053678 -0.003668 -0.167660
|
|
8.535452 8.535452 0.000000 -0.053678 0.003668 0.167660
|
|
2.845151 2.845151 5.690301 -0.053678 0.003668 0.167660
|
|
8.535452 2.845151 5.690301 -0.053678 -0.003668 -0.167660
|
|
2.845151 8.535452 5.690301 0.053678 0.003668 -0.167660
|
|
8.535452 8.535452 5.690301 0.053678 -0.003668 0.167660
|
|
2.845151 2.845151 2.845151 -0.022775 -0.090974 0.181163
|
|
8.535452 2.845151 2.845151 -0.022775 0.090974 -0.181163
|
|
2.845151 8.535452 2.845151 0.022775 -0.090974 -0.181163
|
|
8.535452 8.535452 2.845151 0.022775 0.090974 0.181163
|
|
2.845151 2.845151 8.535452 0.022775 0.090974 0.181163
|
|
8.535452 2.845151 8.535452 0.022775 -0.090974 -0.181163
|
|
2.845151 8.535452 8.535452 -0.022775 0.090974 -0.181163
|
|
8.535452 8.535452 8.535452 -0.022775 -0.090974 0.181163
|
|
2.845151 0.000000 0.000000 -0.011632 -0.003963 0.040832
|
|
8.535452 0.000000 0.000000 -0.011632 0.003963 -0.040832
|
|
2.845151 5.690301 0.000000 0.011632 -0.003963 -0.040832
|
|
8.535452 5.690301 0.000000 0.011632 0.003963 0.040832
|
|
2.845151 0.000000 5.690301 0.011632 0.003963 0.040832
|
|
8.535452 0.000000 5.690301 0.011632 -0.003963 -0.040832
|
|
2.845151 5.690301 5.690301 -0.011632 0.003963 -0.040832
|
|
8.535452 5.690301 5.690301 -0.011632 -0.003963 0.040832
|
|
0.000000 2.845151 0.000000 0.058001 -0.033472 -0.015376
|
|
5.690301 2.845151 0.000000 0.058001 0.033472 0.015376
|
|
0.000000 8.535452 0.000000 -0.058001 -0.033472 0.015376
|
|
5.690301 8.535452 0.000000 -0.058001 0.033472 -0.015376
|
|
0.000000 2.845151 5.690301 -0.058001 0.033472 -0.015376
|
|
5.690301 2.845151 5.690301 -0.058001 -0.033472 0.015376
|
|
0.000000 8.535452 5.690301 0.058001 0.033472 0.015376
|
|
5.690301 8.535452 5.690301 0.058001 -0.033472 -0.015376
|
|
0.000000 0.000000 2.845151 -0.021695 -0.032166 0.132936
|
|
5.690301 0.000000 2.845151 -0.021695 0.032166 -0.132936
|
|
0.000000 5.690301 2.845151 0.021695 -0.032166 -0.132936
|
|
5.690301 5.690301 2.845151 0.021695 0.032166 0.132936
|
|
0.000000 0.000000 8.535452 0.021695 0.032166 0.132936
|
|
5.690301 0.000000 8.535452 0.021695 -0.032166 -0.132936
|
|
0.000000 5.690301 8.535452 -0.021695 0.032166 -0.132936
|
|
5.690301 5.690301 8.535452 -0.021695 -0.032166 0.132936
|
|
|
|
167 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.017630 -0.072382 -0.002777
|
|
5.690301 0.000000 0.000000 0.017630 0.072382 0.002777
|
|
0.000000 5.690301 0.000000 -0.017630 -0.072382 0.002777
|
|
5.690301 5.690301 0.000000 -0.017630 0.072382 -0.002777
|
|
0.000000 0.000000 5.690301 -0.017630 0.072382 -0.002777
|
|
5.690301 0.000000 5.690301 -0.017630 -0.072382 0.002777
|
|
0.000000 5.690301 5.690301 0.017630 0.072382 0.002777
|
|
5.690301 5.690301 5.690301 0.017630 -0.072382 -0.002777
|
|
0.000000 2.845151 2.845151 -0.052237 -0.091642 0.127945
|
|
5.690301 2.845151 2.845151 -0.052237 0.091642 -0.127945
|
|
0.000000 8.535452 2.845151 0.052237 -0.091642 -0.127945
|
|
5.690301 8.535452 2.845151 0.052237 0.091642 0.127945
|
|
0.000000 2.845151 8.535452 0.052237 0.091642 0.127945
|
|
5.690301 2.845151 8.535452 0.052237 -0.091642 -0.127945
|
|
0.000000 8.535452 8.535452 -0.052237 0.091642 -0.127945
|
|
5.690301 8.535452 8.535452 -0.052237 -0.091642 0.127945
|
|
2.845151 0.000000 2.845151 0.032080 0.070754 0.101417
|
|
8.535452 0.000000 2.845151 0.032080 -0.070754 -0.101417
|
|
2.845151 5.690301 2.845151 -0.032080 0.070754 -0.101417
|
|
8.535452 5.690301 2.845151 -0.032080 -0.070754 0.101417
|
|
2.845151 0.000000 8.535452 -0.032080 -0.070754 0.101417
|
|
8.535452 0.000000 8.535452 -0.032080 0.070754 -0.101417
|
|
2.845151 5.690301 8.535452 0.032080 -0.070754 -0.101417
|
|
8.535452 5.690301 8.535452 0.032080 0.070754 0.101417
|
|
2.845151 2.845151 0.000000 0.042207 -0.077947 -0.020887
|
|
8.535452 2.845151 0.000000 0.042207 0.077947 0.020887
|
|
2.845151 8.535452 0.000000 -0.042207 -0.077947 0.020887
|
|
8.535452 8.535452 0.000000 -0.042207 0.077947 -0.020887
|
|
2.845151 2.845151 5.690301 -0.042207 0.077947 -0.020887
|
|
8.535452 2.845151 5.690301 -0.042207 -0.077947 0.020887
|
|
2.845151 8.535452 5.690301 0.042207 0.077947 0.020887
|
|
8.535452 8.535452 5.690301 0.042207 -0.077947 -0.020887
|
|
2.845151 2.845151 2.845151 -0.056444 0.076452 -0.022569
|
|
8.535452 2.845151 2.845151 -0.056444 -0.076452 0.022569
|
|
2.845151 8.535452 2.845151 0.056444 0.076452 0.022569
|
|
8.535452 8.535452 2.845151 0.056444 -0.076452 -0.022569
|
|
2.845151 2.845151 8.535452 0.056444 -0.076452 -0.022569
|
|
8.535452 2.845151 8.535452 0.056444 0.076452 0.022569
|
|
2.845151 8.535452 8.535452 -0.056444 -0.076452 0.022569
|
|
8.535452 8.535452 8.535452 -0.056444 0.076452 -0.022569
|
|
2.845151 0.000000 0.000000 0.019050 -0.084225 0.109585
|
|
8.535452 0.000000 0.000000 0.019050 0.084225 -0.109585
|
|
2.845151 5.690301 0.000000 -0.019050 -0.084225 -0.109585
|
|
8.535452 5.690301 0.000000 -0.019050 0.084225 0.109585
|
|
2.845151 0.000000 5.690301 -0.019050 0.084225 0.109585
|
|
8.535452 0.000000 5.690301 -0.019050 -0.084225 -0.109585
|
|
2.845151 5.690301 5.690301 0.019050 0.084225 -0.109585
|
|
8.535452 5.690301 5.690301 0.019050 -0.084225 0.109585
|
|
0.000000 2.845151 0.000000 0.045606 -0.078212 0.138249
|
|
5.690301 2.845151 0.000000 0.045606 0.078212 -0.138249
|
|
0.000000 8.535452 0.000000 -0.045606 -0.078212 -0.138249
|
|
5.690301 8.535452 0.000000 -0.045606 0.078212 0.138249
|
|
0.000000 2.845151 5.690301 -0.045606 0.078212 0.138249
|
|
5.690301 2.845151 5.690301 -0.045606 -0.078212 -0.138249
|
|
0.000000 8.535452 5.690301 0.045606 0.078212 -0.138249
|
|
5.690301 8.535452 5.690301 0.045606 -0.078212 0.138249
|
|
0.000000 0.000000 2.845151 0.034664 -0.099022 -0.003000
|
|
5.690301 0.000000 2.845151 0.034664 0.099022 0.003000
|
|
0.000000 5.690301 2.845151 -0.034664 -0.099022 0.003000
|
|
5.690301 5.690301 2.845151 -0.034664 0.099022 -0.003000
|
|
0.000000 0.000000 8.535452 -0.034664 0.099022 -0.003000
|
|
5.690301 0.000000 8.535452 -0.034664 -0.099022 0.003000
|
|
0.000000 5.690301 8.535452 0.034664 0.099022 0.003000
|
|
5.690301 5.690301 8.535452 0.034664 -0.099022 -0.003000
|
|
|
|
168 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.001869 -0.000192 0.193611
|
|
5.690301 0.000000 0.000000 -0.001869 0.000192 -0.193611
|
|
0.000000 5.690301 0.000000 0.001869 -0.000192 -0.193611
|
|
5.690301 5.690301 0.000000 0.001869 0.000192 0.193611
|
|
0.000000 0.000000 5.690301 0.001869 0.000192 0.193611
|
|
5.690301 0.000000 5.690301 0.001869 -0.000192 -0.193611
|
|
0.000000 5.690301 5.690301 -0.001869 0.000192 -0.193611
|
|
5.690301 5.690301 5.690301 -0.001869 -0.000192 0.193611
|
|
0.000000 2.845151 2.845151 0.008975 0.002477 -0.005428
|
|
5.690301 2.845151 2.845151 0.008975 -0.002477 0.005428
|
|
0.000000 8.535452 2.845151 -0.008975 0.002477 0.005428
|
|
5.690301 8.535452 2.845151 -0.008975 -0.002477 -0.005428
|
|
0.000000 2.845151 8.535452 -0.008975 -0.002477 -0.005428
|
|
5.690301 2.845151 8.535452 -0.008975 0.002477 0.005428
|
|
0.000000 8.535452 8.535452 0.008975 -0.002477 0.005428
|
|
5.690301 8.535452 8.535452 0.008975 0.002477 -0.005428
|
|
2.845151 0.000000 2.845151 0.001412 -0.004467 -0.006167
|
|
8.535452 0.000000 2.845151 0.001412 0.004467 0.006167
|
|
2.845151 5.690301 2.845151 -0.001412 -0.004467 0.006167
|
|
8.535452 5.690301 2.845151 -0.001412 0.004467 -0.006167
|
|
2.845151 0.000000 8.535452 -0.001412 0.004467 -0.006167
|
|
8.535452 0.000000 8.535452 -0.001412 -0.004467 0.006167
|
|
2.845151 5.690301 8.535452 0.001412 0.004467 0.006167
|
|
8.535452 5.690301 8.535452 0.001412 -0.004467 -0.006167
|
|
2.845151 2.845151 0.000000 -0.001120 0.000814 -0.141427
|
|
8.535452 2.845151 0.000000 -0.001120 -0.000814 0.141427
|
|
2.845151 8.535452 0.000000 0.001120 0.000814 0.141427
|
|
8.535452 8.535452 0.000000 0.001120 -0.000814 -0.141427
|
|
2.845151 2.845151 5.690301 0.001120 -0.000814 -0.141427
|
|
8.535452 2.845151 5.690301 0.001120 0.000814 0.141427
|
|
2.845151 8.535452 5.690301 -0.001120 -0.000814 0.141427
|
|
8.535452 8.535452 5.690301 -0.001120 0.000814 -0.141427
|
|
2.845151 2.845151 2.845151 0.009698 -0.004827 -0.152817
|
|
8.535452 2.845151 2.845151 0.009698 0.004827 0.152817
|
|
2.845151 8.535452 2.845151 -0.009698 -0.004827 0.152817
|
|
8.535452 8.535452 2.845151 -0.009698 0.004827 -0.152817
|
|
2.845151 2.845151 8.535452 -0.009698 0.004827 -0.152817
|
|
8.535452 2.845151 8.535452 -0.009698 -0.004827 0.152817
|
|
2.845151 8.535452 8.535452 0.009698 0.004827 0.152817
|
|
8.535452 8.535452 8.535452 0.009698 -0.004827 -0.152817
|
|
2.845151 0.000000 0.000000 -0.002020 0.000880 -0.006664
|
|
8.535452 0.000000 0.000000 -0.002020 -0.000880 0.006664
|
|
2.845151 5.690301 0.000000 0.002020 0.000880 0.006664
|
|
8.535452 5.690301 0.000000 0.002020 -0.000880 -0.006664
|
|
2.845151 0.000000 5.690301 0.002020 -0.000880 -0.006664
|
|
8.535452 0.000000 5.690301 0.002020 0.000880 0.006664
|
|
2.845151 5.690301 5.690301 -0.002020 -0.000880 0.006664
|
|
8.535452 5.690301 5.690301 -0.002020 0.000880 -0.006664
|
|
0.000000 2.845151 0.000000 -0.001211 -0.000207 -0.005865
|
|
5.690301 2.845151 0.000000 -0.001211 0.000207 0.005865
|
|
0.000000 8.535452 0.000000 0.001211 -0.000207 0.005865
|
|
5.690301 8.535452 0.000000 0.001211 0.000207 -0.005865
|
|
0.000000 2.845151 5.690301 0.001211 0.000207 -0.005865
|
|
5.690301 2.845151 5.690301 0.001211 -0.000207 0.005865
|
|
0.000000 8.535452 5.690301 -0.001211 0.000207 0.005865
|
|
5.690301 8.535452 5.690301 -0.001211 -0.000207 -0.005865
|
|
0.000000 0.000000 2.845151 0.001525 0.002677 0.209204
|
|
5.690301 0.000000 2.845151 0.001525 -0.002677 -0.209204
|
|
0.000000 5.690301 2.845151 -0.001525 0.002677 -0.209204
|
|
5.690301 5.690301 2.845151 -0.001525 -0.002677 0.209204
|
|
0.000000 0.000000 8.535452 -0.001525 -0.002677 0.209204
|
|
5.690301 0.000000 8.535452 -0.001525 0.002677 -0.209204
|
|
0.000000 5.690301 8.535452 0.001525 -0.002677 -0.209204
|
|
5.690301 5.690301 8.535452 0.001525 0.002677 0.209204
|
|
|
|
169 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.143305 -0.002714 0.005702
|
|
5.690301 0.000000 0.000000 0.143305 0.002714 -0.005702
|
|
0.000000 5.690301 0.000000 -0.143305 -0.002714 -0.005702
|
|
5.690301 5.690301 0.000000 -0.143305 0.002714 0.005702
|
|
0.000000 0.000000 5.690301 -0.143305 0.002714 0.005702
|
|
5.690301 0.000000 5.690301 -0.143305 -0.002714 -0.005702
|
|
0.000000 5.690301 5.690301 0.143305 0.002714 -0.005702
|
|
5.690301 5.690301 5.690301 0.143305 -0.002714 0.005702
|
|
0.000000 2.845151 2.845151 -0.177658 0.032609 -0.032112
|
|
5.690301 2.845151 2.845151 -0.177658 -0.032609 0.032112
|
|
0.000000 8.535452 2.845151 0.177658 0.032609 0.032112
|
|
5.690301 8.535452 2.845151 0.177658 -0.032609 -0.032112
|
|
0.000000 2.845151 8.535452 0.177658 -0.032609 -0.032112
|
|
5.690301 2.845151 8.535452 0.177658 0.032609 0.032112
|
|
0.000000 8.535452 8.535452 -0.177658 -0.032609 0.032112
|
|
5.690301 8.535452 8.535452 -0.177658 0.032609 -0.032112
|
|
2.845151 0.000000 2.845151 -0.022609 -0.008925 -0.012330
|
|
8.535452 0.000000 2.845151 -0.022609 0.008925 0.012330
|
|
2.845151 5.690301 2.845151 0.022609 -0.008925 0.012330
|
|
8.535452 5.690301 2.845151 0.022609 0.008925 -0.012330
|
|
2.845151 0.000000 8.535452 0.022609 0.008925 -0.012330
|
|
8.535452 0.000000 8.535452 0.022609 -0.008925 0.012330
|
|
2.845151 5.690301 8.535452 -0.022609 0.008925 0.012330
|
|
8.535452 5.690301 8.535452 -0.022609 -0.008925 -0.012330
|
|
2.845151 2.845151 0.000000 -0.051793 0.001927 -0.002540
|
|
8.535452 2.845151 0.000000 -0.051793 -0.001927 0.002540
|
|
2.845151 8.535452 0.000000 0.051793 0.001927 0.002540
|
|
8.535452 8.535452 0.000000 0.051793 -0.001927 -0.002540
|
|
2.845151 2.845151 5.690301 0.051793 -0.001927 -0.002540
|
|
8.535452 2.845151 5.690301 0.051793 0.001927 0.002540
|
|
2.845151 8.535452 5.690301 -0.051793 -0.001927 0.002540
|
|
8.535452 8.535452 5.690301 -0.051793 0.001927 -0.002540
|
|
2.845151 2.845151 2.845151 -0.191966 -0.009644 -0.002745
|
|
8.535452 2.845151 2.845151 -0.191966 0.009644 0.002745
|
|
2.845151 8.535452 2.845151 0.191966 -0.009644 0.002745
|
|
8.535452 8.535452 2.845151 0.191966 0.009644 -0.002745
|
|
2.845151 2.845151 8.535452 0.191966 0.009644 -0.002745
|
|
8.535452 2.845151 8.535452 0.191966 -0.009644 0.002745
|
|
2.845151 8.535452 8.535452 -0.191966 0.009644 0.002745
|
|
8.535452 8.535452 8.535452 -0.191966 -0.009644 -0.002745
|
|
2.845151 0.000000 0.000000 0.154846 0.002082 -0.013323
|
|
8.535452 0.000000 0.000000 0.154846 -0.002082 0.013323
|
|
2.845151 5.690301 0.000000 -0.154846 0.002082 0.013323
|
|
8.535452 5.690301 0.000000 -0.154846 -0.002082 -0.013323
|
|
2.845151 0.000000 5.690301 -0.154846 -0.002082 -0.013323
|
|
8.535452 0.000000 5.690301 -0.154846 0.002082 0.013323
|
|
2.845151 5.690301 5.690301 0.154846 -0.002082 0.013323
|
|
8.535452 5.690301 5.690301 0.154846 0.002082 -0.013323
|
|
0.000000 2.845151 0.000000 -0.055965 -0.002933 -0.034698
|
|
5.690301 2.845151 0.000000 -0.055965 0.002933 0.034698
|
|
0.000000 8.535452 0.000000 0.055965 -0.002933 0.034698
|
|
5.690301 8.535452 0.000000 0.055965 0.002933 -0.034698
|
|
0.000000 2.845151 5.690301 0.055965 0.002933 -0.034698
|
|
5.690301 2.845151 5.690301 0.055965 -0.002933 0.034698
|
|
0.000000 8.535452 5.690301 -0.055965 0.002933 0.034698
|
|
5.690301 8.535452 5.690301 -0.055965 -0.002933 -0.034698
|
|
0.000000 0.000000 2.845151 -0.024430 0.035235 0.006161
|
|
5.690301 0.000000 2.845151 -0.024430 -0.035235 -0.006161
|
|
0.000000 5.690301 2.845151 0.024430 0.035235 -0.006161
|
|
5.690301 5.690301 2.845151 0.024430 -0.035235 0.006161
|
|
0.000000 0.000000 8.535452 0.024430 -0.035235 0.006161
|
|
5.690301 0.000000 8.535452 0.024430 0.035235 -0.006161
|
|
0.000000 5.690301 8.535452 -0.024430 -0.035235 -0.006161
|
|
5.690301 5.690301 8.535452 -0.024430 0.035235 0.006161
|
|
|
|
170 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.030199 0.166886 -0.023256
|
|
5.690301 0.000000 0.000000 0.030199 -0.166886 0.023256
|
|
0.000000 5.690301 0.000000 -0.030199 0.166886 0.023256
|
|
5.690301 5.690301 0.000000 -0.030199 -0.166886 -0.023256
|
|
0.000000 0.000000 5.690301 -0.030199 -0.166886 -0.023256
|
|
5.690301 0.000000 5.690301 -0.030199 0.166886 0.023256
|
|
0.000000 5.690301 5.690301 0.030199 -0.166886 0.023256
|
|
5.690301 5.690301 5.690301 0.030199 0.166886 -0.023256
|
|
0.000000 2.845151 2.845151 -0.003146 -0.033807 0.044621
|
|
5.690301 2.845151 2.845151 -0.003146 0.033807 -0.044621
|
|
0.000000 8.535452 2.845151 0.003146 -0.033807 -0.044621
|
|
5.690301 8.535452 2.845151 0.003146 0.033807 0.044621
|
|
0.000000 2.845151 8.535452 0.003146 0.033807 0.044621
|
|
5.690301 2.845151 8.535452 0.003146 -0.033807 -0.044621
|
|
0.000000 8.535452 8.535452 -0.003146 0.033807 -0.044621
|
|
5.690301 8.535452 8.535452 -0.003146 -0.033807 0.044621
|
|
2.845151 0.000000 2.845151 0.047442 -0.129594 0.059811
|
|
8.535452 0.000000 2.845151 0.047442 0.129594 -0.059811
|
|
2.845151 5.690301 2.845151 -0.047442 -0.129594 -0.059811
|
|
8.535452 5.690301 2.845151 -0.047442 0.129594 0.059811
|
|
2.845151 0.000000 8.535452 -0.047442 0.129594 0.059811
|
|
8.535452 0.000000 8.535452 -0.047442 -0.129594 -0.059811
|
|
2.845151 5.690301 8.535452 0.047442 0.129594 -0.059811
|
|
8.535452 5.690301 8.535452 0.047442 -0.129594 0.059811
|
|
2.845151 2.845151 0.000000 0.021932 -0.031687 -0.033365
|
|
8.535452 2.845151 0.000000 0.021932 0.031687 0.033365
|
|
2.845151 8.535452 0.000000 -0.021932 -0.031687 0.033365
|
|
8.535452 8.535452 0.000000 -0.021932 0.031687 -0.033365
|
|
2.845151 2.845151 5.690301 -0.021932 0.031687 -0.033365
|
|
8.535452 2.845151 5.690301 -0.021932 -0.031687 0.033365
|
|
2.845151 8.535452 5.690301 0.021932 0.031687 0.033365
|
|
8.535452 8.535452 5.690301 0.021932 -0.031687 -0.033365
|
|
2.845151 2.845151 2.845151 -0.003399 -0.140031 -0.036052
|
|
8.535452 2.845151 2.845151 -0.003399 0.140031 0.036052
|
|
2.845151 8.535452 2.845151 0.003399 -0.140031 0.036052
|
|
8.535452 8.535452 2.845151 0.003399 0.140031 -0.036052
|
|
2.845151 2.845151 8.535452 0.003399 0.140031 -0.036052
|
|
8.535452 2.845151 8.535452 0.003399 -0.140031 0.036052
|
|
2.845151 8.535452 8.535452 -0.003399 0.140031 0.036052
|
|
8.535452 8.535452 8.535452 -0.003399 -0.140031 -0.036052
|
|
2.845151 0.000000 0.000000 0.032632 -0.034239 0.064628
|
|
8.535452 0.000000 0.000000 0.032632 0.034239 -0.064628
|
|
2.845151 5.690301 0.000000 -0.032632 -0.034239 -0.064628
|
|
8.535452 5.690301 0.000000 -0.032632 0.034239 0.064628
|
|
2.845151 0.000000 5.690301 -0.032632 0.034239 0.064628
|
|
8.535452 0.000000 5.690301 -0.032632 -0.034239 -0.064628
|
|
2.845151 5.690301 5.690301 0.032632 0.034239 -0.064628
|
|
8.535452 5.690301 5.690301 0.032632 -0.034239 0.064628
|
|
0.000000 2.845151 0.000000 0.023699 0.180326 0.048215
|
|
5.690301 2.845151 0.000000 0.023699 -0.180326 -0.048215
|
|
0.000000 8.535452 0.000000 -0.023699 0.180326 -0.048215
|
|
5.690301 8.535452 0.000000 -0.023699 -0.180326 0.048215
|
|
0.000000 2.845151 5.690301 -0.023699 -0.180326 0.048215
|
|
5.690301 2.845151 5.690301 -0.023699 0.180326 -0.048215
|
|
0.000000 8.535452 5.690301 0.023699 -0.180326 -0.048215
|
|
5.690301 8.535452 5.690301 0.023699 0.180326 0.048215
|
|
0.000000 0.000000 2.845151 0.051263 -0.036530 -0.025129
|
|
5.690301 0.000000 2.845151 0.051263 0.036530 0.025129
|
|
0.000000 5.690301 2.845151 -0.051263 -0.036530 0.025129
|
|
5.690301 5.690301 2.845151 -0.051263 0.036530 -0.025129
|
|
0.000000 0.000000 8.535452 -0.051263 0.036530 -0.025129
|
|
5.690301 0.000000 8.535452 -0.051263 -0.036530 0.025129
|
|
0.000000 5.690301 8.535452 0.051263 0.036530 0.025129
|
|
5.690301 5.690301 8.535452 0.051263 -0.036530 -0.025129
|
|
|
|
171 f = 2.830775 THz 17.786286 2PiTHz 94.424496 cm-1 11.707150 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.026870 0.008042 0.003447
|
|
5.690301 0.000000 0.000000 -0.026870 -0.008042 -0.003447
|
|
0.000000 5.690301 0.000000 0.026870 0.008042 -0.003447
|
|
5.690301 5.690301 0.000000 0.026870 -0.008042 0.003447
|
|
0.000000 0.000000 5.690301 0.026870 -0.008042 0.003447
|
|
5.690301 0.000000 5.690301 0.026870 0.008042 -0.003447
|
|
0.000000 5.690301 5.690301 -0.026870 -0.008042 -0.003447
|
|
5.690301 5.690301 5.690301 -0.026870 0.008042 0.003447
|
|
0.000000 2.845151 2.845151 -0.027533 0.161038 0.087922
|
|
5.690301 2.845151 2.845151 -0.027533 -0.161038 -0.087922
|
|
0.000000 8.535452 2.845151 0.027533 0.161038 -0.087922
|
|
5.690301 8.535452 2.845151 0.027533 -0.161038 0.087922
|
|
0.000000 2.845151 8.535452 0.027533 -0.161038 0.087922
|
|
5.690301 2.845151 8.535452 0.027533 0.161038 -0.087922
|
|
0.000000 8.535452 8.535452 -0.027533 -0.161038 -0.087922
|
|
5.690301 8.535452 8.535452 -0.027533 0.161038 0.087922
|
|
2.845151 0.000000 2.845151 -0.014545 0.010790 0.087368
|
|
8.535452 0.000000 2.845151 -0.014545 -0.010790 -0.087368
|
|
2.845151 5.690301 2.845151 0.014545 0.010790 -0.087368
|
|
8.535452 5.690301 2.845151 0.014545 -0.010790 0.087368
|
|
2.845151 0.000000 8.535452 0.014545 -0.010790 0.087368
|
|
8.535452 0.000000 8.535452 0.014545 0.010790 -0.087368
|
|
2.845151 5.690301 8.535452 -0.014545 -0.010790 -0.087368
|
|
8.535452 5.690301 8.535452 -0.014545 0.010790 0.087368
|
|
2.845151 2.845151 0.000000 0.054676 0.107220 -0.001350
|
|
8.535452 2.845151 0.000000 0.054676 -0.107220 0.001350
|
|
2.845151 8.535452 0.000000 -0.054676 0.107220 0.001350
|
|
8.535452 8.535452 0.000000 -0.054676 -0.107220 -0.001350
|
|
2.845151 2.845151 5.690301 -0.054676 -0.107220 -0.001350
|
|
8.535452 2.845151 5.690301 -0.054676 0.107220 0.001350
|
|
2.845151 8.535452 5.690301 0.054676 -0.107220 0.001350
|
|
8.535452 8.535452 5.690301 0.054676 0.107220 -0.001350
|
|
2.845151 2.845151 2.845151 -0.029750 0.011659 -0.001458
|
|
8.535452 2.845151 2.845151 -0.029750 -0.011659 0.001458
|
|
2.845151 8.535452 2.845151 0.029750 0.011659 0.001458
|
|
8.535452 8.535452 2.845151 0.029750 -0.011659 -0.001458
|
|
2.845151 2.845151 8.535452 0.029750 -0.011659 -0.001458
|
|
8.535452 2.845151 8.535452 0.029750 0.011659 0.001458
|
|
2.845151 8.535452 8.535452 -0.029750 -0.011659 0.001458
|
|
8.535452 8.535452 8.535452 -0.029750 0.011659 -0.001458
|
|
2.845151 0.000000 0.000000 -0.029034 0.115855 0.094404
|
|
8.535452 0.000000 0.000000 -0.029034 -0.115855 -0.094404
|
|
2.845151 5.690301 0.000000 0.029034 0.115855 -0.094404
|
|
8.535452 5.690301 0.000000 0.029034 -0.115855 0.094404
|
|
2.845151 0.000000 5.690301 0.029034 -0.115855 0.094404
|
|
8.535452 0.000000 5.690301 0.029034 0.115855 -0.094404
|
|
2.845151 5.690301 5.690301 -0.029034 -0.115855 -0.094404
|
|
8.535452 5.690301 5.690301 -0.029034 0.115855 0.094404
|
|
0.000000 2.845151 0.000000 0.059079 0.008690 0.095003
|
|
5.690301 2.845151 0.000000 0.059079 -0.008690 -0.095003
|
|
0.000000 8.535452 0.000000 -0.059079 0.008690 -0.095003
|
|
5.690301 8.535452 0.000000 -0.059079 -0.008690 0.095003
|
|
0.000000 2.845151 5.690301 -0.059079 -0.008690 0.095003
|
|
5.690301 2.845151 5.690301 -0.059079 0.008690 -0.095003
|
|
0.000000 8.535452 5.690301 0.059079 -0.008690 -0.095003
|
|
5.690301 8.535452 5.690301 0.059079 0.008690 0.095003
|
|
0.000000 0.000000 2.845151 -0.015717 0.174007 0.003725
|
|
5.690301 0.000000 2.845151 -0.015717 -0.174007 -0.003725
|
|
0.000000 5.690301 2.845151 0.015717 0.174007 -0.003725
|
|
5.690301 5.690301 2.845151 0.015717 -0.174007 0.003725
|
|
0.000000 0.000000 8.535452 0.015717 -0.174007 0.003725
|
|
5.690301 0.000000 8.535452 0.015717 0.174007 -0.003725
|
|
0.000000 5.690301 8.535452 -0.015717 -0.174007 -0.003725
|
|
5.690301 5.690301 8.535452 -0.015717 0.174007 0.003725
|
|
|
|
172 f = 2.480846 THz 15.587615 2PiTHz 82.752114 cm-1 10.259958 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.097567 0.014400 0.060741
|
|
5.690301 0.000000 0.000000 0.097567 0.014400 0.060741
|
|
0.000000 5.690301 0.000000 0.097567 0.014400 0.060741
|
|
5.690301 5.690301 0.000000 0.097567 0.014400 0.060741
|
|
0.000000 0.000000 5.690301 0.097567 0.014400 0.060741
|
|
5.690301 0.000000 5.690301 0.097567 0.014400 0.060741
|
|
0.000000 5.690301 5.690301 0.097567 0.014400 0.060741
|
|
5.690301 5.690301 5.690301 0.097567 0.014400 0.060741
|
|
0.000000 2.845151 2.845151 -0.097567 0.009625 -0.070994
|
|
5.690301 2.845151 2.845151 -0.097567 0.009625 -0.070994
|
|
0.000000 8.535452 2.845151 -0.097567 0.009625 -0.070994
|
|
5.690301 8.535452 2.845151 -0.097567 0.009625 -0.070994
|
|
0.000000 2.845151 8.535452 -0.097567 0.009625 -0.070994
|
|
5.690301 2.845151 8.535452 -0.097567 0.009625 -0.070994
|
|
0.000000 8.535452 8.535452 -0.097567 0.009625 -0.070994
|
|
5.690301 8.535452 8.535452 -0.097567 0.009625 -0.070994
|
|
2.845151 0.000000 2.845151 0.102797 -0.014400 0.070994
|
|
8.535452 0.000000 2.845151 0.102797 -0.014400 0.070994
|
|
2.845151 5.690301 2.845151 0.102797 -0.014400 0.070994
|
|
8.535452 5.690301 2.845151 0.102797 -0.014400 0.070994
|
|
2.845151 0.000000 8.535452 0.102797 -0.014400 0.070994
|
|
8.535452 0.000000 8.535452 0.102797 -0.014400 0.070994
|
|
2.845151 5.690301 8.535452 0.102797 -0.014400 0.070994
|
|
8.535452 5.690301 8.535452 0.102797 -0.014400 0.070994
|
|
2.845151 2.845151 0.000000 -0.102797 -0.009625 -0.060741
|
|
8.535452 2.845151 0.000000 -0.102797 -0.009625 -0.060741
|
|
2.845151 8.535452 0.000000 -0.102797 -0.009625 -0.060741
|
|
8.535452 8.535452 0.000000 -0.102797 -0.009625 -0.060741
|
|
2.845151 2.845151 5.690301 -0.102797 -0.009625 -0.060741
|
|
8.535452 2.845151 5.690301 -0.102797 -0.009625 -0.060741
|
|
2.845151 8.535452 5.690301 -0.102797 -0.009625 -0.060741
|
|
8.535452 8.535452 5.690301 -0.102797 -0.009625 -0.060741
|
|
2.845151 2.845151 2.845151 -0.104473 -0.015419 -0.065041
|
|
8.535452 2.845151 2.845151 -0.104473 -0.015419 -0.065041
|
|
2.845151 8.535452 2.845151 -0.104473 -0.015419 -0.065041
|
|
8.535452 8.535452 2.845151 -0.104473 -0.015419 -0.065041
|
|
2.845151 2.845151 8.535452 -0.104473 -0.015419 -0.065041
|
|
8.535452 2.845151 8.535452 -0.104473 -0.015419 -0.065041
|
|
2.845151 8.535452 8.535452 -0.104473 -0.015419 -0.065041
|
|
8.535452 8.535452 8.535452 -0.104473 -0.015419 -0.065041
|
|
2.845151 0.000000 0.000000 0.104473 -0.010306 0.076019
|
|
8.535452 0.000000 0.000000 0.104473 -0.010306 0.076019
|
|
2.845151 5.690301 0.000000 0.104473 -0.010306 0.076019
|
|
8.535452 5.690301 0.000000 0.104473 -0.010306 0.076019
|
|
2.845151 0.000000 5.690301 0.104473 -0.010306 0.076019
|
|
8.535452 0.000000 5.690301 0.104473 -0.010306 0.076019
|
|
2.845151 5.690301 5.690301 0.104473 -0.010306 0.076019
|
|
8.535452 5.690301 5.690301 0.104473 -0.010306 0.076019
|
|
0.000000 2.845151 0.000000 -0.110073 0.015419 -0.076019
|
|
5.690301 2.845151 0.000000 -0.110073 0.015419 -0.076019
|
|
0.000000 8.535452 0.000000 -0.110073 0.015419 -0.076019
|
|
5.690301 8.535452 0.000000 -0.110073 0.015419 -0.076019
|
|
0.000000 2.845151 5.690301 -0.110073 0.015419 -0.076019
|
|
5.690301 2.845151 5.690301 -0.110073 0.015419 -0.076019
|
|
0.000000 8.535452 5.690301 -0.110073 0.015419 -0.076019
|
|
5.690301 8.535452 5.690301 -0.110073 0.015419 -0.076019
|
|
0.000000 0.000000 2.845151 0.110073 0.010306 0.065041
|
|
5.690301 0.000000 2.845151 0.110073 0.010306 0.065041
|
|
0.000000 5.690301 2.845151 0.110073 0.010306 0.065041
|
|
5.690301 5.690301 2.845151 0.110073 0.010306 0.065041
|
|
0.000000 0.000000 8.535452 0.110073 0.010306 0.065041
|
|
5.690301 0.000000 8.535452 0.110073 0.010306 0.065041
|
|
0.000000 5.690301 8.535452 0.110073 0.010306 0.065041
|
|
5.690301 5.690301 8.535452 0.110073 0.010306 0.065041
|
|
|
|
173 f = 2.480846 THz 15.587615 2PiTHz 82.752114 cm-1 10.259958 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.018196 -0.071872 -0.103737
|
|
5.690301 0.000000 0.000000 -0.018196 -0.071872 -0.103737
|
|
0.000000 5.690301 0.000000 -0.018196 -0.071872 -0.103737
|
|
5.690301 5.690301 0.000000 -0.018196 -0.071872 -0.103737
|
|
0.000000 0.000000 5.690301 -0.018196 -0.071872 -0.103737
|
|
5.690301 0.000000 5.690301 -0.018196 -0.071872 -0.103737
|
|
0.000000 5.690301 5.690301 -0.018196 -0.071872 -0.103737
|
|
5.690301 5.690301 5.690301 -0.018196 -0.071872 -0.103737
|
|
0.000000 2.845151 2.845151 0.018196 -0.041833 -0.103230
|
|
5.690301 2.845151 2.845151 0.018196 -0.041833 -0.103230
|
|
0.000000 8.535452 2.845151 0.018196 -0.041833 -0.103230
|
|
5.690301 8.535452 2.845151 0.018196 -0.041833 -0.103230
|
|
0.000000 2.845151 8.535452 0.018196 -0.041833 -0.103230
|
|
5.690301 2.845151 8.535452 0.018196 -0.041833 -0.103230
|
|
0.000000 8.535452 8.535452 0.018196 -0.041833 -0.103230
|
|
5.690301 8.535452 8.535452 0.018196 -0.041833 -0.103230
|
|
2.845151 0.000000 2.845151 0.021258 0.071872 0.103230
|
|
8.535452 0.000000 2.845151 0.021258 0.071872 0.103230
|
|
2.845151 5.690301 2.845151 0.021258 0.071872 0.103230
|
|
8.535452 5.690301 2.845151 0.021258 0.071872 0.103230
|
|
2.845151 0.000000 8.535452 0.021258 0.071872 0.103230
|
|
8.535452 0.000000 8.535452 0.021258 0.071872 0.103230
|
|
2.845151 5.690301 8.535452 0.021258 0.071872 0.103230
|
|
8.535452 5.690301 8.535452 0.021258 0.071872 0.103230
|
|
2.845151 2.845151 0.000000 -0.021258 0.041833 0.103737
|
|
8.535452 2.845151 0.000000 -0.021258 0.041833 0.103737
|
|
2.845151 8.535452 0.000000 -0.021258 0.041833 0.103737
|
|
8.535452 8.535452 0.000000 -0.021258 0.041833 0.103737
|
|
2.845151 2.845151 5.690301 -0.021258 0.041833 0.103737
|
|
8.535452 2.845151 5.690301 -0.021258 0.041833 0.103737
|
|
2.845151 8.535452 5.690301 -0.021258 0.041833 0.103737
|
|
8.535452 8.535452 5.690301 -0.021258 0.041833 0.103737
|
|
2.845151 2.845151 2.845151 0.019484 0.076959 0.111079
|
|
8.535452 2.845151 2.845151 0.019484 0.076959 0.111079
|
|
2.845151 8.535452 2.845151 0.019484 0.076959 0.111079
|
|
8.535452 8.535452 2.845151 0.019484 0.076959 0.111079
|
|
2.845151 2.845151 8.535452 0.019484 0.076959 0.111079
|
|
8.535452 2.845151 8.535452 0.019484 0.076959 0.111079
|
|
2.845151 8.535452 8.535452 0.019484 0.076959 0.111079
|
|
8.535452 8.535452 8.535452 0.019484 0.076959 0.111079
|
|
2.845151 0.000000 0.000000 -0.019484 0.044794 0.110536
|
|
8.535452 0.000000 0.000000 -0.019484 0.044794 0.110536
|
|
2.845151 5.690301 0.000000 -0.019484 0.044794 0.110536
|
|
8.535452 5.690301 0.000000 -0.019484 0.044794 0.110536
|
|
2.845151 0.000000 5.690301 -0.019484 0.044794 0.110536
|
|
8.535452 0.000000 5.690301 -0.019484 0.044794 0.110536
|
|
2.845151 5.690301 5.690301 -0.019484 0.044794 0.110536
|
|
8.535452 5.690301 5.690301 -0.019484 0.044794 0.110536
|
|
0.000000 2.845151 0.000000 -0.022763 -0.076959 -0.110536
|
|
5.690301 2.845151 0.000000 -0.022763 -0.076959 -0.110536
|
|
0.000000 8.535452 0.000000 -0.022763 -0.076959 -0.110536
|
|
5.690301 8.535452 0.000000 -0.022763 -0.076959 -0.110536
|
|
0.000000 2.845151 5.690301 -0.022763 -0.076959 -0.110536
|
|
5.690301 2.845151 5.690301 -0.022763 -0.076959 -0.110536
|
|
0.000000 8.535452 5.690301 -0.022763 -0.076959 -0.110536
|
|
5.690301 8.535452 5.690301 -0.022763 -0.076959 -0.110536
|
|
0.000000 0.000000 2.845151 0.022763 -0.044794 -0.111079
|
|
5.690301 0.000000 2.845151 0.022763 -0.044794 -0.111079
|
|
0.000000 5.690301 2.845151 0.022763 -0.044794 -0.111079
|
|
5.690301 5.690301 2.845151 0.022763 -0.044794 -0.111079
|
|
0.000000 0.000000 8.535452 0.022763 -0.044794 -0.111079
|
|
5.690301 0.000000 8.535452 0.022763 -0.044794 -0.111079
|
|
0.000000 5.690301 8.535452 0.022763 -0.044794 -0.111079
|
|
5.690301 5.690301 8.535452 0.022763 -0.044794 -0.111079
|
|
|
|
174 f = 2.480846 THz 15.587615 2PiTHz 82.752114 cm-1 10.259958 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.064092 -0.125763 0.072071
|
|
5.690301 0.000000 0.000000 -0.064092 -0.125763 0.072071
|
|
0.000000 5.690301 0.000000 -0.064092 -0.125763 0.072071
|
|
5.690301 5.690301 0.000000 -0.064092 -0.125763 0.072071
|
|
0.000000 0.000000 5.690301 -0.064092 -0.125763 0.072071
|
|
5.690301 0.000000 5.690301 -0.064092 -0.125763 0.072071
|
|
0.000000 5.690301 5.690301 -0.064092 -0.125763 0.072071
|
|
5.690301 5.690301 5.690301 -0.064092 -0.125763 0.072071
|
|
0.000000 2.845151 2.845151 0.064092 0.033958 0.022618
|
|
5.690301 2.845151 2.845151 0.064092 0.033958 0.022618
|
|
0.000000 8.535452 2.845151 0.064092 0.033958 0.022618
|
|
5.690301 8.535452 2.845151 0.064092 0.033958 0.022618
|
|
0.000000 2.845151 8.535452 0.064092 0.033958 0.022618
|
|
5.690301 2.845151 8.535452 0.064092 0.033958 0.022618
|
|
0.000000 8.535452 8.535452 0.064092 0.033958 0.022618
|
|
5.690301 8.535452 8.535452 0.064092 0.033958 0.022618
|
|
2.845151 0.000000 2.845151 0.048302 0.125763 -0.022618
|
|
8.535452 0.000000 2.845151 0.048302 0.125763 -0.022618
|
|
2.845151 5.690301 2.845151 0.048302 0.125763 -0.022618
|
|
8.535452 5.690301 2.845151 0.048302 0.125763 -0.022618
|
|
2.845151 0.000000 8.535452 0.048302 0.125763 -0.022618
|
|
8.535452 0.000000 8.535452 0.048302 0.125763 -0.022618
|
|
2.845151 5.690301 8.535452 0.048302 0.125763 -0.022618
|
|
8.535452 5.690301 8.535452 0.048302 0.125763 -0.022618
|
|
2.845151 2.845151 0.000000 -0.048302 -0.033958 -0.072071
|
|
8.535452 2.845151 0.000000 -0.048302 -0.033958 -0.072071
|
|
2.845151 8.535452 0.000000 -0.048302 -0.033958 -0.072071
|
|
8.535452 8.535452 0.000000 -0.048302 -0.033958 -0.072071
|
|
2.845151 2.845151 5.690301 -0.048302 -0.033958 -0.072071
|
|
8.535452 2.845151 5.690301 -0.048302 -0.033958 -0.072071
|
|
2.845151 8.535452 5.690301 -0.048302 -0.033958 -0.072071
|
|
8.535452 8.535452 5.690301 -0.048302 -0.033958 -0.072071
|
|
2.845151 2.845151 2.845151 0.068628 0.134665 -0.077173
|
|
8.535452 2.845151 2.845151 0.068628 0.134665 -0.077173
|
|
2.845151 8.535452 2.845151 0.068628 0.134665 -0.077173
|
|
8.535452 8.535452 2.845151 0.068628 0.134665 -0.077173
|
|
2.845151 2.845151 8.535452 0.068628 0.134665 -0.077173
|
|
8.535452 2.845151 8.535452 0.068628 0.134665 -0.077173
|
|
2.845151 8.535452 8.535452 0.068628 0.134665 -0.077173
|
|
8.535452 8.535452 8.535452 0.068628 0.134665 -0.077173
|
|
2.845151 0.000000 0.000000 -0.068628 -0.036361 -0.024218
|
|
8.535452 0.000000 0.000000 -0.068628 -0.036361 -0.024218
|
|
2.845151 5.690301 0.000000 -0.068628 -0.036361 -0.024218
|
|
8.535452 5.690301 0.000000 -0.068628 -0.036361 -0.024218
|
|
2.845151 0.000000 5.690301 -0.068628 -0.036361 -0.024218
|
|
8.535452 0.000000 5.690301 -0.068628 -0.036361 -0.024218
|
|
2.845151 5.690301 5.690301 -0.068628 -0.036361 -0.024218
|
|
8.535452 5.690301 5.690301 -0.068628 -0.036361 -0.024218
|
|
0.000000 2.845151 0.000000 -0.051721 -0.134665 0.024218
|
|
5.690301 2.845151 0.000000 -0.051721 -0.134665 0.024218
|
|
0.000000 8.535452 0.000000 -0.051721 -0.134665 0.024218
|
|
5.690301 8.535452 0.000000 -0.051721 -0.134665 0.024218
|
|
0.000000 2.845151 5.690301 -0.051721 -0.134665 0.024218
|
|
5.690301 2.845151 5.690301 -0.051721 -0.134665 0.024218
|
|
0.000000 8.535452 5.690301 -0.051721 -0.134665 0.024218
|
|
5.690301 8.535452 5.690301 -0.051721 -0.134665 0.024218
|
|
0.000000 0.000000 2.845151 0.051721 0.036361 0.077173
|
|
5.690301 0.000000 2.845151 0.051721 0.036361 0.077173
|
|
0.000000 5.690301 2.845151 0.051721 0.036361 0.077173
|
|
5.690301 5.690301 2.845151 0.051721 0.036361 0.077173
|
|
0.000000 0.000000 8.535452 0.051721 0.036361 0.077173
|
|
5.690301 0.000000 8.535452 0.051721 0.036361 0.077173
|
|
0.000000 5.690301 8.535452 0.051721 0.036361 0.077173
|
|
5.690301 5.690301 8.535452 0.051721 0.036361 0.077173
|
|
|
|
175 f = 2.480846 THz 15.587615 2PiTHz 82.752114 cm-1 10.259958 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.011184 0.023238 -0.081781
|
|
5.690301 0.000000 0.000000 -0.011184 0.023238 -0.081781
|
|
0.000000 5.690301 0.000000 -0.011184 0.023238 -0.081781
|
|
5.690301 5.690301 0.000000 -0.011184 0.023238 -0.081781
|
|
0.000000 0.000000 5.690301 -0.011184 0.023238 -0.081781
|
|
5.690301 0.000000 5.690301 -0.011184 0.023238 -0.081781
|
|
0.000000 5.690301 5.690301 -0.011184 0.023238 -0.081781
|
|
5.690301 5.690301 5.690301 -0.011184 0.023238 -0.081781
|
|
0.000000 2.845151 2.845151 0.011184 0.130504 0.028026
|
|
5.690301 2.845151 2.845151 0.011184 0.130504 0.028026
|
|
0.000000 8.535452 2.845151 0.011184 0.130504 0.028026
|
|
5.690301 8.535452 2.845151 0.011184 0.130504 0.028026
|
|
0.000000 2.845151 8.535452 0.011184 0.130504 0.028026
|
|
5.690301 2.845151 8.535452 0.011184 0.130504 0.028026
|
|
0.000000 8.535452 8.535452 0.011184 0.130504 0.028026
|
|
5.690301 8.535452 8.535452 0.011184 0.130504 0.028026
|
|
2.845151 0.000000 2.845151 0.062819 -0.023238 -0.028026
|
|
8.535452 0.000000 2.845151 0.062819 -0.023238 -0.028026
|
|
2.845151 5.690301 2.845151 0.062819 -0.023238 -0.028026
|
|
8.535452 5.690301 2.845151 0.062819 -0.023238 -0.028026
|
|
2.845151 0.000000 8.535452 0.062819 -0.023238 -0.028026
|
|
8.535452 0.000000 8.535452 0.062819 -0.023238 -0.028026
|
|
2.845151 5.690301 8.535452 0.062819 -0.023238 -0.028026
|
|
8.535452 5.690301 8.535452 0.062819 -0.023238 -0.028026
|
|
2.845151 2.845151 0.000000 -0.062819 -0.130504 0.081781
|
|
8.535452 2.845151 0.000000 -0.062819 -0.130504 0.081781
|
|
2.845151 8.535452 0.000000 -0.062819 -0.130504 0.081781
|
|
8.535452 8.535452 0.000000 -0.062819 -0.130504 0.081781
|
|
2.845151 2.845151 5.690301 -0.062819 -0.130504 0.081781
|
|
8.535452 2.845151 5.690301 -0.062819 -0.130504 0.081781
|
|
2.845151 8.535452 5.690301 -0.062819 -0.130504 0.081781
|
|
8.535452 8.535452 5.690301 -0.062819 -0.130504 0.081781
|
|
2.845151 2.845151 2.845151 0.011976 -0.024883 0.087570
|
|
8.535452 2.845151 2.845151 0.011976 -0.024883 0.087570
|
|
2.845151 8.535452 2.845151 0.011976 -0.024883 0.087570
|
|
8.535452 8.535452 2.845151 0.011976 -0.024883 0.087570
|
|
2.845151 2.845151 8.535452 0.011976 -0.024883 0.087570
|
|
8.535452 2.845151 8.535452 0.011976 -0.024883 0.087570
|
|
2.845151 8.535452 8.535452 0.011976 -0.024883 0.087570
|
|
8.535452 8.535452 8.535452 0.011976 -0.024883 0.087570
|
|
2.845151 0.000000 0.000000 -0.011976 -0.139741 -0.030010
|
|
8.535452 0.000000 0.000000 -0.011976 -0.139741 -0.030010
|
|
2.845151 5.690301 0.000000 -0.011976 -0.139741 -0.030010
|
|
8.535452 5.690301 0.000000 -0.011976 -0.139741 -0.030010
|
|
2.845151 0.000000 5.690301 -0.011976 -0.139741 -0.030010
|
|
8.535452 0.000000 5.690301 -0.011976 -0.139741 -0.030010
|
|
2.845151 5.690301 5.690301 -0.011976 -0.139741 -0.030010
|
|
8.535452 5.690301 5.690301 -0.011976 -0.139741 -0.030010
|
|
0.000000 2.845151 0.000000 -0.067266 0.024883 0.030010
|
|
5.690301 2.845151 0.000000 -0.067266 0.024883 0.030010
|
|
0.000000 8.535452 0.000000 -0.067266 0.024883 0.030010
|
|
5.690301 8.535452 0.000000 -0.067266 0.024883 0.030010
|
|
0.000000 2.845151 5.690301 -0.067266 0.024883 0.030010
|
|
5.690301 2.845151 5.690301 -0.067266 0.024883 0.030010
|
|
0.000000 8.535452 5.690301 -0.067266 0.024883 0.030010
|
|
5.690301 8.535452 5.690301 -0.067266 0.024883 0.030010
|
|
0.000000 0.000000 2.845151 0.067266 0.139741 -0.087570
|
|
5.690301 0.000000 2.845151 0.067266 0.139741 -0.087570
|
|
0.000000 5.690301 2.845151 0.067266 0.139741 -0.087570
|
|
5.690301 5.690301 2.845151 0.067266 0.139741 -0.087570
|
|
0.000000 0.000000 8.535452 0.067266 0.139741 -0.087570
|
|
5.690301 0.000000 8.535452 0.067266 0.139741 -0.087570
|
|
0.000000 5.690301 8.535452 0.067266 0.139741 -0.087570
|
|
5.690301 5.690301 8.535452 0.067266 0.139741 -0.087570
|
|
|
|
176 f = 2.480846 THz 15.587615 2PiTHz 82.752114 cm-1 10.259958 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.078300 0.050228 0.052753
|
|
5.690301 0.000000 0.000000 -0.078300 0.050228 0.052753
|
|
0.000000 5.690301 0.000000 -0.078300 0.050228 0.052753
|
|
5.690301 5.690301 0.000000 -0.078300 0.050228 0.052753
|
|
0.000000 0.000000 5.690301 -0.078300 0.050228 0.052753
|
|
5.690301 0.000000 5.690301 -0.078300 0.050228 0.052753
|
|
0.000000 5.690301 5.690301 -0.078300 0.050228 0.052753
|
|
5.690301 5.690301 5.690301 -0.078300 0.050228 0.052753
|
|
0.000000 2.845151 2.845151 0.078300 0.062270 -0.108629
|
|
5.690301 2.845151 2.845151 0.078300 0.062270 -0.108629
|
|
0.000000 8.535452 2.845151 0.078300 0.062270 -0.108629
|
|
5.690301 8.535452 2.845151 0.078300 0.062270 -0.108629
|
|
0.000000 2.845151 8.535452 0.078300 0.062270 -0.108629
|
|
5.690301 2.845151 8.535452 0.078300 0.062270 -0.108629
|
|
0.000000 8.535452 8.535452 0.078300 0.062270 -0.108629
|
|
5.690301 8.535452 8.535452 0.078300 0.062270 -0.108629
|
|
2.845151 0.000000 2.845151 -0.044743 -0.050228 0.108629
|
|
8.535452 0.000000 2.845151 -0.044743 -0.050228 0.108629
|
|
2.845151 5.690301 2.845151 -0.044743 -0.050228 0.108629
|
|
8.535452 5.690301 2.845151 -0.044743 -0.050228 0.108629
|
|
2.845151 0.000000 8.535452 -0.044743 -0.050228 0.108629
|
|
8.535452 0.000000 8.535452 -0.044743 -0.050228 0.108629
|
|
2.845151 5.690301 8.535452 -0.044743 -0.050228 0.108629
|
|
8.535452 5.690301 8.535452 -0.044743 -0.050228 0.108629
|
|
2.845151 2.845151 0.000000 0.044743 -0.062270 -0.052753
|
|
8.535452 2.845151 0.000000 0.044743 -0.062270 -0.052753
|
|
2.845151 8.535452 0.000000 0.044743 -0.062270 -0.052753
|
|
8.535452 8.535452 0.000000 0.044743 -0.062270 -0.052753
|
|
2.845151 2.845151 5.690301 0.044743 -0.062270 -0.052753
|
|
8.535452 2.845151 5.690301 0.044743 -0.062270 -0.052753
|
|
2.845151 8.535452 5.690301 0.044743 -0.062270 -0.052753
|
|
8.535452 8.535452 5.690301 0.044743 -0.062270 -0.052753
|
|
2.845151 2.845151 2.845151 0.083842 -0.053783 -0.056487
|
|
8.535452 2.845151 2.845151 0.083842 -0.053783 -0.056487
|
|
2.845151 8.535452 2.845151 0.083842 -0.053783 -0.056487
|
|
8.535452 8.535452 2.845151 0.083842 -0.053783 -0.056487
|
|
2.845151 2.845151 8.535452 0.083842 -0.053783 -0.056487
|
|
8.535452 2.845151 8.535452 0.083842 -0.053783 -0.056487
|
|
2.845151 8.535452 8.535452 0.083842 -0.053783 -0.056487
|
|
8.535452 8.535452 8.535452 0.083842 -0.053783 -0.056487
|
|
2.845151 0.000000 0.000000 -0.083842 -0.066677 0.116318
|
|
8.535452 0.000000 0.000000 -0.083842 -0.066677 0.116318
|
|
2.845151 5.690301 0.000000 -0.083842 -0.066677 0.116318
|
|
8.535452 5.690301 0.000000 -0.083842 -0.066677 0.116318
|
|
2.845151 0.000000 5.690301 -0.083842 -0.066677 0.116318
|
|
8.535452 0.000000 5.690301 -0.083842 -0.066677 0.116318
|
|
2.845151 5.690301 5.690301 -0.083842 -0.066677 0.116318
|
|
8.535452 5.690301 5.690301 -0.083842 -0.066677 0.116318
|
|
0.000000 2.845151 0.000000 0.047910 0.053783 -0.116318
|
|
5.690301 2.845151 0.000000 0.047910 0.053783 -0.116318
|
|
0.000000 8.535452 0.000000 0.047910 0.053783 -0.116318
|
|
5.690301 8.535452 0.000000 0.047910 0.053783 -0.116318
|
|
0.000000 2.845151 5.690301 0.047910 0.053783 -0.116318
|
|
5.690301 2.845151 5.690301 0.047910 0.053783 -0.116318
|
|
0.000000 8.535452 5.690301 0.047910 0.053783 -0.116318
|
|
5.690301 8.535452 5.690301 0.047910 0.053783 -0.116318
|
|
0.000000 0.000000 2.845151 -0.047910 0.066677 0.056487
|
|
5.690301 0.000000 2.845151 -0.047910 0.066677 0.056487
|
|
0.000000 5.690301 2.845151 -0.047910 0.066677 0.056487
|
|
5.690301 5.690301 2.845151 -0.047910 0.066677 0.056487
|
|
0.000000 0.000000 8.535452 -0.047910 0.066677 0.056487
|
|
5.690301 0.000000 8.535452 -0.047910 0.066677 0.056487
|
|
0.000000 5.690301 8.535452 -0.047910 0.066677 0.056487
|
|
5.690301 5.690301 8.535452 -0.047910 0.066677 0.056487
|
|
|
|
177 f = 2.480846 THz 15.587615 2PiTHz 82.752114 cm-1 10.259958 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.094351 0.069743 -0.000224
|
|
5.690301 0.000000 0.000000 -0.094351 0.069743 -0.000224
|
|
0.000000 5.690301 0.000000 -0.094351 0.069743 -0.000224
|
|
5.690301 5.690301 0.000000 -0.094351 0.069743 -0.000224
|
|
0.000000 0.000000 5.690301 -0.094351 0.069743 -0.000224
|
|
5.690301 0.000000 5.690301 -0.094351 0.069743 -0.000224
|
|
0.000000 5.690301 5.690301 -0.094351 0.069743 -0.000224
|
|
5.690301 5.690301 5.690301 -0.094351 0.069743 -0.000224
|
|
0.000000 2.845151 2.845151 0.094351 -0.072192 0.017957
|
|
5.690301 2.845151 2.845151 0.094351 -0.072192 0.017957
|
|
0.000000 8.535452 2.845151 0.094351 -0.072192 0.017957
|
|
5.690301 8.535452 2.845151 0.094351 -0.072192 0.017957
|
|
0.000000 2.845151 8.535452 0.094351 -0.072192 0.017957
|
|
5.690301 2.845151 8.535452 0.094351 -0.072192 0.017957
|
|
0.000000 8.535452 8.535452 0.094351 -0.072192 0.017957
|
|
5.690301 8.535452 8.535452 0.094351 -0.072192 0.017957
|
|
2.845151 0.000000 2.845151 0.099074 -0.069743 -0.017957
|
|
8.535452 0.000000 2.845151 0.099074 -0.069743 -0.017957
|
|
2.845151 5.690301 2.845151 0.099074 -0.069743 -0.017957
|
|
8.535452 5.690301 2.845151 0.099074 -0.069743 -0.017957
|
|
2.845151 0.000000 8.535452 0.099074 -0.069743 -0.017957
|
|
8.535452 0.000000 8.535452 0.099074 -0.069743 -0.017957
|
|
2.845151 5.690301 8.535452 0.099074 -0.069743 -0.017957
|
|
8.535452 5.690301 8.535452 0.099074 -0.069743 -0.017957
|
|
2.845151 2.845151 0.000000 -0.099074 0.072192 0.000224
|
|
8.535452 2.845151 0.000000 -0.099074 0.072192 0.000224
|
|
2.845151 8.535452 0.000000 -0.099074 0.072192 0.000224
|
|
8.535452 8.535452 0.000000 -0.099074 0.072192 0.000224
|
|
2.845151 2.845151 5.690301 -0.099074 0.072192 0.000224
|
|
8.535452 2.845151 5.690301 -0.099074 0.072192 0.000224
|
|
2.845151 8.535452 5.690301 -0.099074 0.072192 0.000224
|
|
8.535452 8.535452 5.690301 -0.099074 0.072192 0.000224
|
|
2.845151 2.845151 2.845151 0.101030 -0.074680 0.000240
|
|
8.535452 2.845151 2.845151 0.101030 -0.074680 0.000240
|
|
2.845151 8.535452 2.845151 0.101030 -0.074680 0.000240
|
|
8.535452 8.535452 2.845151 0.101030 -0.074680 0.000240
|
|
2.845151 2.845151 8.535452 0.101030 -0.074680 0.000240
|
|
8.535452 2.845151 8.535452 0.101030 -0.074680 0.000240
|
|
2.845151 8.535452 8.535452 0.101030 -0.074680 0.000240
|
|
8.535452 8.535452 8.535452 0.101030 -0.074680 0.000240
|
|
2.845151 0.000000 0.000000 -0.101030 0.077302 -0.019228
|
|
8.535452 0.000000 0.000000 -0.101030 0.077302 -0.019228
|
|
2.845151 5.690301 0.000000 -0.101030 0.077302 -0.019228
|
|
8.535452 5.690301 0.000000 -0.101030 0.077302 -0.019228
|
|
2.845151 0.000000 5.690301 -0.101030 0.077302 -0.019228
|
|
8.535452 0.000000 5.690301 -0.101030 0.077302 -0.019228
|
|
2.845151 5.690301 5.690301 -0.101030 0.077302 -0.019228
|
|
8.535452 5.690301 5.690301 -0.101030 0.077302 -0.019228
|
|
0.000000 2.845151 0.000000 -0.106087 0.074680 0.019228
|
|
5.690301 2.845151 0.000000 -0.106087 0.074680 0.019228
|
|
0.000000 8.535452 0.000000 -0.106087 0.074680 0.019228
|
|
5.690301 8.535452 0.000000 -0.106087 0.074680 0.019228
|
|
0.000000 2.845151 5.690301 -0.106087 0.074680 0.019228
|
|
5.690301 2.845151 5.690301 -0.106087 0.074680 0.019228
|
|
0.000000 8.535452 5.690301 -0.106087 0.074680 0.019228
|
|
5.690301 8.535452 5.690301 -0.106087 0.074680 0.019228
|
|
0.000000 0.000000 2.845151 0.106087 -0.077302 -0.000240
|
|
5.690301 0.000000 2.845151 0.106087 -0.077302 -0.000240
|
|
0.000000 5.690301 2.845151 0.106087 -0.077302 -0.000240
|
|
5.690301 5.690301 2.845151 0.106087 -0.077302 -0.000240
|
|
0.000000 0.000000 8.535452 0.106087 -0.077302 -0.000240
|
|
5.690301 0.000000 8.535452 0.106087 -0.077302 -0.000240
|
|
0.000000 5.690301 8.535452 0.106087 -0.077302 -0.000240
|
|
5.690301 5.690301 8.535452 0.106087 -0.077302 -0.000240
|
|
|
|
178 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.066541 0.024937 -0.003496
|
|
5.690301 0.000000 0.000000 0.066541 0.019045 -0.001063
|
|
0.000000 5.690301 0.000000 0.003122 0.024937 0.001063
|
|
5.690301 5.690301 0.000000 0.003122 0.019045 0.003496
|
|
0.000000 0.000000 5.690301 -0.003122 -0.019045 -0.003496
|
|
5.690301 0.000000 5.690301 -0.003122 -0.024937 -0.001063
|
|
0.000000 5.690301 5.690301 -0.066541 -0.019045 0.001063
|
|
5.690301 5.690301 5.690301 -0.066541 -0.024937 0.003496
|
|
0.000000 2.845151 2.845151 0.138262 0.097004 0.014927
|
|
5.690301 2.845151 2.845151 0.138262 0.091112 0.017360
|
|
0.000000 8.535452 2.845151 0.088274 0.097004 -0.017360
|
|
5.690301 8.535452 2.845151 0.088274 0.091112 -0.014927
|
|
0.000000 2.845151 8.535452 -0.088274 -0.091112 0.014927
|
|
5.690301 2.845151 8.535452 -0.088274 -0.097004 0.017360
|
|
0.000000 8.535452 8.535452 -0.138262 -0.091112 -0.017360
|
|
5.690301 8.535452 8.535452 -0.138262 -0.097004 -0.014927
|
|
2.845151 0.000000 2.845151 0.144978 0.118901 -0.032843
|
|
8.535452 0.000000 2.845151 0.144978 0.069216 0.028285
|
|
2.845151 5.690301 2.845151 0.081559 0.118901 -0.028285
|
|
8.535452 5.690301 2.845151 0.081559 0.069216 0.032843
|
|
2.845151 0.000000 8.535452 -0.081559 -0.069216 -0.032843
|
|
8.535452 0.000000 8.535452 -0.081559 -0.118901 0.028285
|
|
2.845151 5.690301 8.535452 -0.144978 -0.069216 -0.028285
|
|
8.535452 5.690301 8.535452 -0.144978 -0.118901 0.032843
|
|
2.845151 2.845151 0.000000 0.059825 0.046833 -0.014421
|
|
8.535452 2.845151 0.000000 0.059825 -0.002851 0.046707
|
|
2.845151 8.535452 0.000000 0.009837 0.046833 -0.046707
|
|
8.535452 8.535452 0.000000 0.009837 -0.002851 0.014421
|
|
2.845151 2.845151 5.690301 -0.009837 0.002851 -0.014421
|
|
8.535452 2.845151 5.690301 -0.009837 -0.046833 0.046707
|
|
2.845151 8.535452 5.690301 -0.059825 0.002851 -0.046707
|
|
8.535452 8.535452 5.690301 -0.059825 -0.046833 0.014421
|
|
2.845151 2.845151 2.845151 0.159416 0.137092 -0.016627
|
|
8.535452 2.845151 2.845151 0.159416 0.079806 0.053853
|
|
2.845151 8.535452 2.845151 0.101780 0.137092 -0.053853
|
|
8.535452 8.535452 2.845151 0.101780 0.079806 0.016627
|
|
2.845151 2.845151 8.535452 -0.101780 -0.079806 -0.016627
|
|
8.535452 2.845151 8.535452 -0.101780 -0.137092 0.053853
|
|
2.845151 8.535452 8.535452 -0.159416 -0.079806 -0.053853
|
|
8.535452 8.535452 8.535452 -0.159416 -0.137092 0.016627
|
|
2.845151 0.000000 0.000000 0.076721 0.053999 -0.037868
|
|
8.535452 0.000000 0.000000 0.076721 -0.003288 0.032612
|
|
2.845151 5.690301 0.000000 0.003600 0.053999 -0.032612
|
|
8.535452 5.690301 0.000000 0.003600 -0.003288 0.037868
|
|
2.845151 0.000000 5.690301 -0.003600 0.003288 -0.037868
|
|
8.535452 0.000000 5.690301 -0.003600 -0.053999 0.032612
|
|
2.845151 5.690301 5.690301 -0.076721 0.003288 -0.032612
|
|
8.535452 5.690301 5.690301 -0.076721 -0.053999 0.037868
|
|
0.000000 2.845151 0.000000 0.068979 0.028752 0.017211
|
|
5.690301 2.845151 0.000000 0.068979 0.021959 0.020016
|
|
0.000000 8.535452 0.000000 0.011342 0.028752 -0.020016
|
|
5.690301 8.535452 0.000000 0.011342 0.021959 -0.017211
|
|
0.000000 2.845151 5.690301 -0.011342 -0.021959 0.017211
|
|
5.690301 2.845151 5.690301 -0.011342 -0.028752 0.020016
|
|
0.000000 8.535452 5.690301 -0.068979 -0.021959 -0.020016
|
|
5.690301 8.535452 5.690301 -0.068979 -0.028752 -0.017211
|
|
0.000000 0.000000 2.845151 0.167159 0.111845 -0.004031
|
|
5.690301 0.000000 2.845151 0.167159 0.105052 -0.001226
|
|
0.000000 5.690301 2.845151 0.094037 0.111845 0.001226
|
|
5.690301 5.690301 2.845151 0.094037 0.105052 0.004031
|
|
0.000000 0.000000 8.535452 -0.094037 -0.105052 -0.004031
|
|
5.690301 0.000000 8.535452 -0.094037 -0.111845 -0.001226
|
|
0.000000 5.690301 8.535452 -0.167159 -0.105052 0.001226
|
|
5.690301 5.690301 8.535452 -0.167159 -0.111845 0.004031
|
|
|
|
179 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.003522 0.009405 0.000915
|
|
5.690301 0.000000 0.000000 0.003522 0.095136 -0.060552
|
|
0.000000 5.690301 0.000000 -0.032007 0.009405 0.060552
|
|
5.690301 5.690301 0.000000 -0.032007 0.095136 -0.000915
|
|
0.000000 0.000000 5.690301 0.032007 -0.095136 0.000915
|
|
5.690301 0.000000 5.690301 0.032007 -0.009405 -0.060552
|
|
0.000000 5.690301 5.690301 -0.003522 -0.095136 0.060552
|
|
5.690301 5.690301 5.690301 -0.003522 -0.009405 -0.000915
|
|
0.000000 2.845151 2.845151 -0.033705 -0.073013 0.029998
|
|
5.690301 2.845151 2.845151 -0.033705 0.012717 -0.031469
|
|
0.000000 8.535452 2.845151 0.049434 -0.073013 0.031469
|
|
5.690301 8.535452 2.845151 0.049434 0.012717 -0.029998
|
|
0.000000 2.845151 8.535452 -0.049434 -0.012717 0.029998
|
|
5.690301 2.845151 8.535452 -0.049434 0.073013 -0.031469
|
|
0.000000 8.535452 8.535452 0.033705 -0.012717 0.031469
|
|
5.690301 8.535452 8.535452 0.033705 0.073013 -0.029998
|
|
2.845151 0.000000 2.845151 0.025629 -0.094991 -0.143859
|
|
8.535452 0.000000 2.845151 0.025629 0.034695 0.084222
|
|
2.845151 5.690301 2.845151 -0.009900 -0.094991 -0.084222
|
|
8.535452 5.690301 2.845151 -0.009900 0.034695 0.143859
|
|
2.845151 0.000000 8.535452 0.009900 -0.034695 -0.143859
|
|
8.535452 0.000000 8.535452 0.009900 0.094991 0.084222
|
|
2.845151 5.690301 8.535452 -0.025629 -0.034695 -0.084222
|
|
8.535452 5.690301 8.535452 -0.025629 0.094991 0.143859
|
|
2.845151 2.845151 0.000000 -0.055812 -0.012573 -0.114776
|
|
8.535452 2.845151 0.000000 -0.055812 0.117114 0.113305
|
|
2.845151 8.535452 0.000000 0.027327 -0.012573 -0.113305
|
|
8.535452 8.535452 0.000000 0.027327 0.117114 0.114776
|
|
2.845151 2.845151 5.690301 -0.027327 -0.117114 -0.114776
|
|
8.535452 2.845151 5.690301 -0.027327 0.012573 0.113305
|
|
2.845151 8.535452 5.690301 0.055812 -0.117114 -0.113305
|
|
8.535452 8.535452 5.690301 0.055812 0.012573 0.114776
|
|
2.845151 2.845151 2.845151 -0.038861 -0.109525 -0.132336
|
|
8.535452 2.845151 2.845151 -0.038861 0.040003 0.130641
|
|
2.845151 8.535452 2.845151 0.056998 -0.109525 -0.130641
|
|
8.535452 8.535452 2.845151 0.056998 0.040003 0.132336
|
|
2.845151 2.845151 8.535452 -0.056998 -0.040003 -0.132336
|
|
8.535452 2.845151 8.535452 -0.056998 0.109525 0.130641
|
|
2.845151 8.535452 8.535452 0.038861 -0.040003 -0.130641
|
|
8.535452 8.535452 8.535452 0.038861 0.109525 0.132336
|
|
2.845151 0.000000 0.000000 0.004061 -0.014496 -0.165869
|
|
8.535452 0.000000 0.000000 0.004061 0.135032 0.097108
|
|
2.845151 5.690301 0.000000 -0.036904 -0.014496 -0.097108
|
|
8.535452 5.690301 0.000000 -0.036904 0.135032 0.165869
|
|
2.845151 0.000000 5.690301 0.036904 -0.135032 -0.165869
|
|
8.535452 0.000000 5.690301 0.036904 0.014496 0.097108
|
|
2.845151 5.690301 5.690301 -0.004061 -0.135032 -0.097108
|
|
8.535452 5.690301 5.690301 -0.004061 0.014496 0.165869
|
|
0.000000 2.845151 0.000000 -0.064351 0.010844 0.034588
|
|
5.690301 2.845151 0.000000 -0.064351 0.109691 -0.036283
|
|
0.000000 8.535452 0.000000 0.031508 0.010844 0.036283
|
|
5.690301 8.535452 0.000000 0.031508 0.109691 -0.034588
|
|
0.000000 2.845151 5.690301 -0.031508 -0.109691 0.034588
|
|
5.690301 2.845151 5.690301 -0.031508 -0.010844 -0.036283
|
|
0.000000 8.535452 5.690301 0.064351 -0.109691 0.036283
|
|
5.690301 8.535452 5.690301 0.064351 -0.010844 -0.034588
|
|
0.000000 0.000000 2.845151 0.029551 -0.084184 0.001055
|
|
5.690301 0.000000 2.845151 0.029551 0.014663 -0.069816
|
|
0.000000 5.690301 2.845151 -0.011414 -0.084184 0.069816
|
|
5.690301 5.690301 2.845151 -0.011414 0.014663 -0.001055
|
|
0.000000 0.000000 8.535452 0.011414 -0.014663 0.001055
|
|
5.690301 0.000000 8.535452 0.011414 0.084184 -0.069816
|
|
0.000000 5.690301 8.535452 -0.029551 -0.014663 0.069816
|
|
5.690301 5.690301 8.535452 -0.029551 0.084184 -0.001055
|
|
|
|
180 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.045042 0.086750 -0.000184
|
|
5.690301 0.000000 0.000000 0.045042 0.150776 -0.040496
|
|
0.000000 5.690301 0.000000 -0.048231 0.086750 0.040496
|
|
5.690301 5.690301 0.000000 -0.048231 0.150776 0.000184
|
|
0.000000 0.000000 5.690301 0.048231 -0.150776 -0.000184
|
|
5.690301 0.000000 5.690301 0.048231 -0.086750 -0.040496
|
|
0.000000 5.690301 5.690301 -0.045042 -0.150776 0.040496
|
|
5.690301 5.690301 5.690301 -0.045042 -0.086750 0.000184
|
|
0.000000 2.845151 2.845151 -0.011058 -0.064123 0.033741
|
|
5.690301 2.845151 2.845151 -0.011058 -0.000098 -0.006572
|
|
0.000000 8.535452 2.845151 -0.006746 -0.064123 0.006572
|
|
5.690301 8.535452 2.845151 -0.006746 -0.000098 -0.033741
|
|
0.000000 2.845151 8.535452 0.006746 0.000098 0.033741
|
|
5.690301 2.845151 8.535452 0.006746 0.064123 -0.006572
|
|
0.000000 8.535452 8.535452 0.011058 0.000098 0.006572
|
|
5.690301 8.535452 8.535452 0.011058 0.064123 -0.033741
|
|
2.845151 0.000000 2.845151 0.037735 0.033043 0.035869
|
|
8.535452 0.000000 2.845151 0.037735 -0.097264 -0.076549
|
|
2.845151 5.690301 2.845151 -0.055539 0.033043 0.076549
|
|
8.535452 5.690301 2.845151 -0.055539 -0.097264 -0.035869
|
|
2.845151 0.000000 8.535452 0.055539 0.097264 0.035869
|
|
8.535452 0.000000 8.535452 0.055539 -0.033043 -0.076549
|
|
2.845151 5.690301 8.535452 -0.037735 0.097264 0.076549
|
|
8.535452 5.690301 8.535452 -0.037735 -0.033043 -0.035869
|
|
2.845151 2.845151 0.000000 -0.003750 0.183917 0.069793
|
|
8.535452 2.845151 0.000000 -0.003750 0.053609 -0.042624
|
|
2.845151 8.535452 0.000000 0.000561 0.183917 0.042624
|
|
8.535452 8.535452 0.000000 0.000561 0.053609 -0.069793
|
|
2.845151 2.845151 5.690301 -0.000561 -0.053609 0.069793
|
|
8.535452 2.845151 5.690301 -0.000561 -0.183917 -0.042624
|
|
2.845151 8.535452 5.690301 0.003750 -0.053609 0.042624
|
|
8.535452 8.535452 5.690301 0.003750 -0.183917 -0.069793
|
|
2.845151 2.845151 2.845151 -0.012749 0.038099 0.080471
|
|
8.535452 2.845151 2.845151 -0.012749 -0.112145 -0.049146
|
|
2.845151 8.535452 2.845151 -0.007778 0.038099 0.049146
|
|
8.535452 8.535452 2.845151 -0.007778 -0.112145 -0.080471
|
|
2.845151 2.845151 8.535452 0.007778 0.112145 0.080471
|
|
8.535452 2.845151 8.535452 0.007778 -0.038099 -0.049146
|
|
2.845151 8.535452 8.535452 0.012749 0.112145 0.049146
|
|
8.535452 8.535452 8.535452 0.012749 -0.038099 -0.080471
|
|
2.845151 0.000000 0.000000 0.051933 0.212055 0.041357
|
|
8.535452 0.000000 0.000000 0.051933 0.061811 -0.088260
|
|
2.845151 5.690301 0.000000 -0.055610 0.212055 0.088260
|
|
8.535452 5.690301 0.000000 -0.055610 0.061811 -0.041357
|
|
2.845151 0.000000 5.690301 0.055610 -0.061811 0.041357
|
|
8.535452 0.000000 5.690301 0.055610 -0.212055 -0.088260
|
|
2.845151 5.690301 5.690301 -0.051933 -0.061811 0.088260
|
|
8.535452 5.690301 5.690301 -0.051933 -0.212055 -0.041357
|
|
0.000000 2.845151 0.000000 -0.004324 0.100023 0.038903
|
|
5.690301 2.845151 0.000000 -0.004324 0.173844 -0.007577
|
|
0.000000 8.535452 0.000000 0.000647 0.100023 0.007577
|
|
5.690301 8.535452 0.000000 0.000647 0.173844 -0.038903
|
|
0.000000 2.845151 5.690301 -0.000647 -0.173844 0.038903
|
|
5.690301 2.845151 5.690301 -0.000647 -0.100023 -0.007577
|
|
0.000000 8.535452 5.690301 0.004324 -0.173844 0.007577
|
|
5.690301 8.535452 5.690301 0.004324 -0.100023 -0.038903
|
|
0.000000 0.000000 2.845151 0.043508 -0.073934 -0.000212
|
|
5.690301 0.000000 2.845151 0.043508 -0.000113 -0.046692
|
|
0.000000 5.690301 2.845151 -0.064036 -0.073934 0.046692
|
|
5.690301 5.690301 2.845151 -0.064036 -0.000113 0.000212
|
|
0.000000 0.000000 8.535452 0.064036 0.000113 -0.000212
|
|
5.690301 0.000000 8.535452 0.064036 0.073934 -0.046692
|
|
0.000000 5.690301 8.535452 -0.043508 0.000113 0.046692
|
|
5.690301 5.690301 8.535452 -0.043508 0.073934 0.000212
|
|
|
|
181 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.026809 0.026506 0.016327
|
|
5.690301 0.000000 0.000000 0.026809 -0.014519 -0.045537
|
|
0.000000 5.690301 0.000000 -0.038197 0.026506 0.045537
|
|
5.690301 5.690301 0.000000 -0.038197 -0.014519 -0.016327
|
|
0.000000 0.000000 5.690301 0.038197 0.014519 0.016327
|
|
5.690301 0.000000 5.690301 0.038197 -0.026506 -0.045537
|
|
0.000000 5.690301 5.690301 -0.026809 0.014519 0.045537
|
|
5.690301 5.690301 5.690301 -0.026809 -0.026506 -0.016327
|
|
0.000000 2.845151 2.845151 -0.094032 0.081793 0.054304
|
|
5.690301 2.845151 2.845151 -0.094032 0.040767 -0.007560
|
|
0.000000 8.535452 2.845151 0.081904 0.081793 0.007560
|
|
5.690301 8.535452 2.845151 0.081904 0.040767 -0.054304
|
|
0.000000 2.845151 8.535452 -0.081904 -0.040767 0.054304
|
|
5.690301 2.845151 8.535452 -0.081904 -0.081793 -0.007560
|
|
0.000000 8.535452 8.535452 0.094032 -0.040767 0.007560
|
|
5.690301 8.535452 8.535452 0.094032 -0.081793 -0.054304
|
|
2.845151 0.000000 2.845151 0.026439 -0.019535 0.059608
|
|
8.535452 0.000000 2.845151 0.026439 0.142095 -0.088819
|
|
2.845151 5.690301 2.845151 -0.038567 -0.019535 0.088819
|
|
8.535452 5.690301 2.845151 -0.038567 0.142095 -0.059608
|
|
2.845151 0.000000 8.535452 0.038567 -0.142095 0.059608
|
|
8.535452 0.000000 8.535452 0.038567 0.019535 -0.088819
|
|
2.845151 5.690301 8.535452 -0.026439 -0.142095 0.088819
|
|
8.535452 5.690301 8.535452 -0.026439 0.019535 -0.059608
|
|
2.845151 2.845151 0.000000 -0.093661 -0.074821 0.097586
|
|
8.535452 2.845151 0.000000 -0.093661 0.086808 -0.050841
|
|
2.845151 8.535452 0.000000 0.082274 -0.074821 0.050841
|
|
8.535452 8.535452 0.000000 0.082274 0.086808 -0.097586
|
|
2.845151 2.845151 5.690301 -0.082274 -0.086808 0.097586
|
|
8.535452 2.845151 5.690301 -0.082274 0.074821 -0.050841
|
|
2.845151 8.535452 5.690301 0.093661 -0.086808 0.050841
|
|
8.535452 8.535452 5.690301 0.093661 0.074821 -0.097586
|
|
2.845151 2.845151 2.845151 -0.108418 -0.022524 0.112516
|
|
8.535452 2.845151 2.845151 -0.108418 0.163835 -0.058620
|
|
2.845151 8.535452 2.845151 0.094435 -0.022524 0.058620
|
|
8.535452 8.535452 2.845151 0.094435 0.163835 -0.112516
|
|
2.845151 2.845151 8.535452 -0.094435 -0.163835 0.112516
|
|
8.535452 2.845151 8.535452 -0.094435 0.022524 -0.058620
|
|
2.845151 8.535452 8.535452 0.108418 -0.163835 0.058620
|
|
8.535452 8.535452 8.535452 0.108418 0.022524 -0.112516
|
|
2.845151 0.000000 0.000000 0.030911 -0.086269 0.068728
|
|
8.535452 0.000000 0.000000 0.030911 0.100090 -0.102408
|
|
2.845151 5.690301 0.000000 -0.044040 -0.086269 0.102408
|
|
8.535452 5.690301 0.000000 -0.044040 0.100090 -0.068728
|
|
2.845151 0.000000 5.690301 0.044040 -0.100090 0.068728
|
|
8.535452 0.000000 5.690301 0.044040 0.086269 -0.102408
|
|
2.845151 5.690301 5.690301 -0.030911 -0.100090 0.102408
|
|
8.535452 5.690301 5.690301 -0.030911 0.086269 -0.068728
|
|
0.000000 2.845151 0.000000 -0.107991 0.030562 0.062612
|
|
5.690301 2.845151 0.000000 -0.107991 -0.016741 -0.008716
|
|
0.000000 8.535452 0.000000 0.094862 0.030562 0.008716
|
|
5.690301 8.535452 0.000000 0.094862 -0.016741 -0.062612
|
|
0.000000 2.845151 5.690301 -0.094862 0.016741 0.062612
|
|
5.690301 2.845151 5.690301 -0.094862 -0.030562 -0.008716
|
|
0.000000 8.535452 5.690301 0.107991 0.016741 0.008716
|
|
5.690301 8.535452 5.690301 0.107991 -0.030562 -0.062612
|
|
0.000000 0.000000 2.845151 0.030484 0.094307 0.018824
|
|
5.690301 0.000000 2.845151 0.030484 0.047004 -0.052504
|
|
0.000000 5.690301 2.845151 -0.044467 0.094307 0.052504
|
|
5.690301 5.690301 2.845151 -0.044467 0.047004 -0.018824
|
|
0.000000 0.000000 8.535452 0.044467 -0.047004 0.018824
|
|
5.690301 0.000000 8.535452 0.044467 -0.094307 -0.052504
|
|
0.000000 5.690301 8.535452 -0.030484 -0.047004 0.052504
|
|
5.690301 5.690301 8.535452 -0.030484 -0.094307 -0.018824
|
|
|
|
182 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.049644 -0.132859 -0.100259
|
|
5.690301 0.000000 0.000000 -0.049644 0.112885 0.015516
|
|
0.000000 5.690301 0.000000 0.032957 -0.132859 -0.015516
|
|
5.690301 5.690301 0.000000 0.032957 0.112885 0.100259
|
|
0.000000 0.000000 5.690301 -0.032957 -0.112885 -0.100259
|
|
5.690301 0.000000 5.690301 -0.032957 0.132859 0.015516
|
|
0.000000 5.690301 5.690301 0.049644 -0.112885 -0.015516
|
|
5.690301 5.690301 5.690301 0.049644 0.132859 0.100259
|
|
0.000000 2.845151 2.845151 0.017117 -0.090950 -0.017420
|
|
5.690301 2.845151 2.845151 0.017117 0.154794 0.098355
|
|
0.000000 8.535452 2.845151 -0.029913 -0.090950 -0.098355
|
|
5.690301 8.535452 2.845151 -0.029913 0.154794 0.017420
|
|
0.000000 2.845151 8.535452 0.029913 -0.154794 -0.017420
|
|
5.690301 2.845151 8.535452 0.029913 0.090950 0.098355
|
|
0.000000 8.535452 8.535452 -0.017117 -0.154794 -0.098355
|
|
5.690301 8.535452 8.535452 -0.017117 0.090950 0.017420
|
|
2.845151 0.000000 2.845151 -0.047698 0.006420 -0.013890
|
|
8.535452 0.000000 2.845151 -0.047698 0.057424 -0.070853
|
|
2.845151 5.690301 2.845151 0.034902 0.006420 0.070853
|
|
8.535452 5.690301 2.845151 0.034902 0.057424 0.013890
|
|
2.845151 0.000000 8.535452 -0.034902 -0.057424 -0.013890
|
|
8.535452 0.000000 8.535452 -0.034902 -0.006420 -0.070853
|
|
2.845151 5.690301 8.535452 0.047698 -0.057424 0.070853
|
|
8.535452 5.690301 8.535452 0.047698 -0.006420 0.013890
|
|
2.845151 2.845151 0.000000 0.015172 -0.035489 0.068949
|
|
8.535452 2.845151 0.000000 0.015172 0.015515 0.011985
|
|
2.845151 8.535452 0.000000 -0.031858 -0.035489 -0.011985
|
|
8.535452 8.535452 0.000000 -0.031858 0.015515 -0.068949
|
|
2.845151 2.845151 5.690301 0.031858 -0.015515 0.068949
|
|
8.535452 2.845151 5.690301 0.031858 0.035489 0.011985
|
|
2.845151 8.535452 5.690301 -0.015172 -0.015515 -0.011985
|
|
8.535452 8.535452 5.690301 -0.015172 0.035489 -0.068949
|
|
2.845151 2.845151 2.845151 0.019736 0.007402 0.079498
|
|
8.535452 2.845151 2.845151 0.019736 0.066210 0.013819
|
|
2.845151 8.535452 2.845151 -0.034490 0.007402 -0.013819
|
|
8.535452 8.535452 2.845151 -0.034490 0.066210 -0.079498
|
|
2.845151 2.845151 8.535452 0.034490 -0.066210 0.079498
|
|
8.535452 2.845151 8.535452 0.034490 -0.007402 0.013819
|
|
2.845151 8.535452 8.535452 -0.019736 -0.066210 -0.013819
|
|
8.535452 8.535452 8.535452 -0.019736 -0.007402 -0.079498
|
|
2.845151 0.000000 0.000000 -0.057239 -0.040918 -0.016015
|
|
8.535452 0.000000 0.000000 -0.057239 0.017889 -0.081694
|
|
2.845151 5.690301 0.000000 0.038000 -0.040918 0.081694
|
|
8.535452 5.690301 0.000000 0.038000 0.017889 0.016015
|
|
2.845151 0.000000 5.690301 -0.038000 -0.017889 -0.016015
|
|
8.535452 0.000000 5.690301 -0.038000 0.040918 -0.081694
|
|
2.845151 5.690301 5.690301 0.057239 -0.017889 0.081694
|
|
8.535452 5.690301 5.690301 0.057239 0.040918 0.016015
|
|
0.000000 2.845151 0.000000 0.017493 -0.153185 -0.020086
|
|
5.690301 2.845151 0.000000 0.017493 0.130156 0.113403
|
|
0.000000 8.535452 0.000000 -0.036732 -0.153185 -0.113403
|
|
5.690301 8.535452 0.000000 -0.036732 0.130156 0.020086
|
|
0.000000 2.845151 5.690301 0.036732 -0.130156 -0.020086
|
|
5.690301 2.845151 5.690301 0.036732 0.153185 0.113403
|
|
0.000000 8.535452 5.690301 -0.017493 -0.130156 -0.113403
|
|
5.690301 8.535452 5.690301 -0.017493 0.153185 0.020086
|
|
0.000000 0.000000 2.845151 -0.054996 -0.104865 -0.115598
|
|
5.690301 0.000000 2.845151 -0.054996 0.178477 0.017890
|
|
0.000000 5.690301 2.845151 0.040242 -0.104865 -0.017890
|
|
5.690301 5.690301 2.845151 0.040242 0.178477 0.115598
|
|
0.000000 0.000000 8.535452 -0.040242 -0.178477 -0.115598
|
|
5.690301 0.000000 8.535452 -0.040242 0.104865 0.017890
|
|
0.000000 5.690301 8.535452 0.054996 -0.178477 -0.017890
|
|
5.690301 5.690301 8.535452 0.054996 0.104865 0.115598
|
|
|
|
183 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.113906 0.061108 -0.047099
|
|
5.690301 0.000000 0.000000 -0.113906 0.021682 -0.019970
|
|
0.000000 5.690301 0.000000 0.118116 0.061108 0.019970
|
|
5.690301 5.690301 0.000000 0.118116 0.021682 0.047099
|
|
0.000000 0.000000 5.690301 -0.118116 -0.021682 -0.047099
|
|
5.690301 0.000000 5.690301 -0.118116 -0.061108 -0.019970
|
|
0.000000 5.690301 5.690301 0.113906 -0.021682 0.019970
|
|
5.690301 5.690301 5.690301 0.113906 -0.061108 0.047099
|
|
0.000000 2.845151 2.845151 -0.052949 0.044600 -0.068023
|
|
5.690301 2.845151 2.845151 -0.052949 0.005174 -0.040895
|
|
0.000000 8.535452 2.845151 0.084983 0.044600 0.040895
|
|
5.690301 8.535452 2.845151 0.084983 0.005174 0.068023
|
|
0.000000 2.845151 8.535452 -0.084983 -0.005174 -0.068023
|
|
5.690301 2.845151 8.535452 -0.084983 -0.044600 -0.040895
|
|
0.000000 8.535452 8.535452 0.052949 -0.005174 0.040895
|
|
5.690301 8.535452 8.535452 0.052949 -0.044600 0.068023
|
|
2.845151 0.000000 2.845151 -0.099993 0.061667 -0.036089
|
|
8.535452 0.000000 2.845151 -0.099993 -0.011892 -0.030980
|
|
2.845151 5.690301 2.845151 0.132028 0.061667 0.030980
|
|
8.535452 5.690301 2.845151 0.132028 -0.011892 0.036089
|
|
2.845151 0.000000 8.535452 -0.132028 0.011892 -0.036089
|
|
8.535452 0.000000 8.535452 -0.132028 -0.061667 -0.030980
|
|
2.845151 5.690301 8.535452 0.099993 0.011892 0.030980
|
|
8.535452 5.690301 8.535452 0.099993 -0.061667 0.036089
|
|
2.845151 2.845151 0.000000 -0.066861 0.078175 -0.057014
|
|
8.535452 2.845151 0.000000 -0.066861 0.004616 -0.051904
|
|
2.845151 8.535452 0.000000 0.071071 0.078175 0.051904
|
|
8.535452 8.535452 0.000000 0.071071 0.004616 0.057014
|
|
2.845151 2.845151 5.690301 -0.071071 -0.004616 -0.057014
|
|
8.535452 2.845151 5.690301 -0.071071 -0.078175 -0.051904
|
|
2.845151 8.535452 5.690301 0.066861 -0.004616 0.051904
|
|
8.535452 8.535452 5.690301 0.066861 -0.078175 0.057014
|
|
2.845151 2.845151 2.845151 -0.061050 0.071101 -0.065737
|
|
8.535452 2.845151 2.845151 -0.061050 -0.013712 -0.059846
|
|
2.845151 8.535452 2.845151 0.097985 0.071101 0.059846
|
|
8.535452 8.535452 2.845151 0.097985 -0.013712 0.065737
|
|
2.845151 2.845151 8.535452 -0.097985 0.013712 -0.065737
|
|
8.535452 2.845151 8.535452 -0.097985 -0.071101 -0.059846
|
|
2.845151 8.535452 8.535452 0.061050 0.013712 0.059846
|
|
8.535452 8.535452 8.535452 0.061050 -0.071101 0.065737
|
|
2.845151 0.000000 0.000000 -0.131333 0.090135 -0.041611
|
|
8.535452 0.000000 0.000000 -0.131333 0.005322 -0.035720
|
|
2.845151 5.690301 0.000000 0.136187 0.090135 0.035720
|
|
8.535452 5.690301 0.000000 0.136187 0.005322 0.041611
|
|
2.845151 0.000000 5.690301 -0.136187 -0.005322 -0.041611
|
|
8.535452 0.000000 5.690301 -0.136187 -0.090135 -0.035720
|
|
2.845151 5.690301 5.690301 0.131333 -0.005322 0.035720
|
|
8.535452 5.690301 5.690301 0.131333 -0.090135 0.041611
|
|
0.000000 2.845151 0.000000 -0.077090 0.070457 -0.078431
|
|
5.690301 2.845151 0.000000 -0.077090 0.025000 -0.047152
|
|
0.000000 8.535452 0.000000 0.081945 0.070457 0.047152
|
|
5.690301 8.535452 0.000000 0.081945 0.025000 0.078431
|
|
0.000000 2.845151 5.690301 -0.081945 -0.025000 -0.078431
|
|
5.690301 2.845151 5.690301 -0.081945 -0.070457 -0.047152
|
|
0.000000 8.535452 5.690301 0.077090 -0.025000 0.047152
|
|
5.690301 8.535452 5.690301 0.077090 -0.070457 0.078431
|
|
0.000000 0.000000 2.845151 -0.115292 0.051424 -0.054305
|
|
5.690301 0.000000 2.845151 -0.115292 0.005966 -0.023026
|
|
0.000000 5.690301 2.845151 0.152228 0.051424 0.023026
|
|
5.690301 5.690301 2.845151 0.152228 0.005966 0.054305
|
|
0.000000 0.000000 8.535452 -0.152228 -0.005966 -0.054305
|
|
5.690301 0.000000 8.535452 -0.152228 -0.051424 -0.023026
|
|
0.000000 5.690301 8.535452 0.115292 -0.005966 0.023026
|
|
5.690301 5.690301 8.535452 0.115292 -0.051424 0.054305
|
|
|
|
184 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.030917 0.089503 -0.001467
|
|
5.690301 0.000000 0.000000 -0.030917 0.024666 0.182493
|
|
0.000000 5.690301 0.000000 0.004301 0.089503 -0.182493
|
|
5.690301 5.690301 0.000000 0.004301 0.024666 0.001467
|
|
0.000000 0.000000 5.690301 -0.004301 -0.024666 -0.001467
|
|
5.690301 0.000000 5.690301 -0.004301 -0.089503 0.182493
|
|
0.000000 5.690301 5.690301 0.030917 -0.024666 -0.182493
|
|
5.690301 5.690301 5.690301 0.030917 -0.089503 0.001467
|
|
0.000000 2.845151 2.845151 -0.020843 0.027603 -0.026820
|
|
5.690301 2.845151 2.845151 -0.020843 -0.037235 0.157139
|
|
0.000000 8.535452 2.845151 0.016530 0.027603 -0.157139
|
|
5.690301 8.535452 2.845151 0.016530 -0.037235 0.026820
|
|
0.000000 2.845151 8.535452 -0.016530 0.037235 -0.026820
|
|
5.690301 2.845151 8.535452 -0.016530 -0.027603 0.157139
|
|
0.000000 8.535452 8.535452 0.020843 0.037235 -0.157139
|
|
5.690301 8.535452 8.535452 0.020843 -0.027603 0.026820
|
|
2.845151 0.000000 2.845151 -0.019766 -0.028008 0.075659
|
|
8.535452 0.000000 2.845151 -0.019766 0.018376 0.105367
|
|
2.845151 5.690301 2.845151 0.015453 -0.028008 -0.105367
|
|
8.535452 5.690301 2.845151 0.015453 0.018376 -0.075659
|
|
2.845151 0.000000 8.535452 -0.015453 -0.018376 0.075659
|
|
8.535452 0.000000 8.535452 -0.015453 0.028008 0.105367
|
|
2.845151 5.690301 8.535452 0.019766 -0.018376 -0.105367
|
|
8.535452 5.690301 8.535452 0.019766 0.028008 -0.075659
|
|
2.845151 2.845151 0.000000 -0.031994 0.033893 0.050305
|
|
8.535452 2.845151 0.000000 -0.031994 0.080276 0.080014
|
|
2.845151 8.535452 0.000000 0.005378 0.033893 -0.080014
|
|
8.535452 8.535452 0.000000 0.005378 0.080276 -0.050305
|
|
2.845151 2.845151 5.690301 -0.005378 -0.080276 0.050305
|
|
8.535452 2.845151 5.690301 -0.005378 -0.033893 0.080014
|
|
2.845151 8.535452 5.690301 0.031994 -0.080276 -0.080014
|
|
8.535452 8.535452 5.690301 0.031994 -0.033893 -0.050305
|
|
2.845151 2.845151 2.845151 -0.024031 -0.032293 0.058002
|
|
8.535452 2.845151 2.845151 -0.024031 0.021187 0.092256
|
|
2.845151 8.535452 2.845151 0.019059 -0.032293 -0.092256
|
|
8.535452 8.535452 2.845151 0.019059 0.021187 -0.058002
|
|
2.845151 2.845151 8.535452 -0.019059 -0.021187 0.058002
|
|
8.535452 2.845151 8.535452 -0.019059 0.032293 0.092256
|
|
2.845151 8.535452 8.535452 0.024031 -0.021187 -0.092256
|
|
8.535452 8.535452 8.535452 0.024031 0.032293 -0.058002
|
|
2.845151 0.000000 0.000000 -0.035647 0.039078 0.087234
|
|
8.535452 0.000000 0.000000 -0.035647 0.092558 0.121488
|
|
2.845151 5.690301 0.000000 0.004959 0.039078 -0.121488
|
|
8.535452 5.690301 0.000000 0.004959 0.092558 -0.087234
|
|
2.845151 0.000000 5.690301 -0.004959 -0.092558 0.087234
|
|
8.535452 0.000000 5.690301 -0.004959 -0.039078 0.121488
|
|
2.845151 5.690301 5.690301 0.035647 -0.092558 -0.121488
|
|
8.535452 5.690301 5.690301 0.035647 -0.039078 -0.087234
|
|
0.000000 2.845151 0.000000 -0.036889 0.103197 -0.030923
|
|
5.690301 2.845151 0.000000 -0.036889 0.028439 0.181181
|
|
0.000000 8.535452 0.000000 0.006201 0.103197 -0.181181
|
|
5.690301 8.535452 0.000000 0.006201 0.028439 0.030923
|
|
0.000000 2.845151 5.690301 -0.006201 -0.028439 -0.030923
|
|
5.690301 2.845151 5.690301 -0.006201 -0.103197 0.181181
|
|
0.000000 8.535452 5.690301 0.036889 -0.028439 -0.181181
|
|
5.690301 8.535452 5.690301 0.036889 -0.103197 0.030923
|
|
0.000000 0.000000 2.845151 -0.022790 0.031826 -0.001691
|
|
5.690301 0.000000 2.845151 -0.022790 -0.042931 0.210413
|
|
0.000000 5.690301 2.845151 0.017817 0.031826 -0.210413
|
|
5.690301 5.690301 2.845151 0.017817 -0.042931 0.001691
|
|
0.000000 0.000000 8.535452 -0.017817 0.042931 -0.001691
|
|
5.690301 0.000000 8.535452 -0.017817 -0.031826 0.210413
|
|
0.000000 5.690301 8.535452 0.022790 0.042931 -0.210413
|
|
5.690301 5.690301 8.535452 0.022790 -0.031826 0.001691
|
|
|
|
185 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.052935 -0.053035 0.202733
|
|
5.690301 0.000000 0.000000 -0.052935 0.061847 0.008063
|
|
0.000000 5.690301 0.000000 0.046805 -0.053035 -0.008063
|
|
5.690301 5.690301 0.000000 0.046805 0.061847 -0.202733
|
|
0.000000 0.000000 5.690301 -0.046805 -0.061847 0.202733
|
|
5.690301 0.000000 5.690301 -0.046805 0.053035 0.008063
|
|
0.000000 5.690301 5.690301 0.052935 -0.061847 -0.008063
|
|
5.690301 5.690301 5.690301 0.052935 0.053035 -0.202733
|
|
0.000000 2.845151 2.845151 0.007424 -0.040532 0.104003
|
|
5.690301 2.845151 2.845151 0.007424 0.074351 -0.090667
|
|
0.000000 8.535452 2.845151 0.001862 -0.040532 0.090667
|
|
5.690301 8.535452 2.845151 0.001862 0.074351 -0.104003
|
|
0.000000 2.845151 8.535452 -0.001862 -0.074351 0.104003
|
|
5.690301 2.845151 8.535452 -0.001862 0.040532 -0.090667
|
|
0.000000 8.535452 8.535452 -0.007424 -0.074351 0.090667
|
|
5.690301 8.535452 8.535452 -0.007424 0.040532 -0.104003
|
|
2.845151 0.000000 2.845151 -0.045227 0.019791 0.113450
|
|
8.535452 0.000000 2.845151 -0.045227 0.014028 0.097346
|
|
2.845151 5.690301 2.845151 0.054513 0.019791 -0.097346
|
|
8.535452 5.690301 2.845151 0.054513 0.014028 -0.113450
|
|
2.845151 0.000000 8.535452 -0.054513 -0.014028 0.113450
|
|
8.535452 0.000000 8.535452 -0.054513 -0.019791 0.097346
|
|
2.845151 5.690301 8.535452 0.045227 -0.014028 -0.097346
|
|
8.535452 5.690301 8.535452 0.045227 -0.019791 -0.113450
|
|
2.845151 2.845151 0.000000 -0.000284 0.007288 0.014720
|
|
8.535452 2.845151 0.000000 -0.000284 0.001524 -0.001384
|
|
2.845151 8.535452 0.000000 -0.005846 0.007288 0.001384
|
|
8.535452 8.535452 0.000000 -0.005846 0.001524 -0.014720
|
|
2.845151 2.845151 5.690301 0.005846 -0.001524 0.014720
|
|
8.535452 2.845151 5.690301 0.005846 -0.007288 -0.001384
|
|
2.845151 8.535452 5.690301 0.000284 -0.001524 0.001384
|
|
8.535452 8.535452 5.690301 0.000284 -0.007288 -0.014720
|
|
2.845151 2.845151 2.845151 0.008560 0.022819 0.016972
|
|
8.535452 2.845151 2.845151 0.008560 0.016174 -0.001596
|
|
2.845151 8.535452 2.845151 0.002147 0.022819 0.001596
|
|
8.535452 8.535452 2.845151 0.002147 0.016174 -0.016972
|
|
2.845151 2.845151 8.535452 -0.002147 -0.016174 0.016972
|
|
8.535452 2.845151 8.535452 -0.002147 -0.022819 -0.001596
|
|
2.845151 8.535452 8.535452 -0.008560 -0.016174 0.001596
|
|
8.535452 8.535452 8.535452 -0.008560 -0.022819 -0.016972
|
|
2.845151 0.000000 0.000000 -0.061034 0.008403 0.130807
|
|
8.535452 0.000000 0.000000 -0.061034 0.001758 0.112239
|
|
2.845151 5.690301 0.000000 0.053966 0.008403 -0.112239
|
|
8.535452 5.690301 0.000000 0.053966 0.001758 -0.130807
|
|
2.845151 0.000000 5.690301 -0.053966 -0.001758 0.130807
|
|
8.535452 0.000000 5.690301 -0.053966 -0.008403 0.112239
|
|
2.845151 5.690301 5.690301 0.061034 -0.001758 -0.112239
|
|
8.535452 5.690301 5.690301 0.061034 -0.008403 -0.130807
|
|
0.000000 2.845151 0.000000 -0.000327 -0.061150 0.119915
|
|
5.690301 2.845151 0.000000 -0.000327 0.071310 -0.104538
|
|
0.000000 8.535452 0.000000 -0.006740 -0.061150 0.104538
|
|
5.690301 8.535452 0.000000 -0.006740 0.071310 -0.119915
|
|
0.000000 2.845151 5.690301 0.006740 -0.071310 0.119915
|
|
5.690301 2.845151 5.690301 0.006740 0.061150 -0.104538
|
|
0.000000 8.535452 5.690301 0.000327 -0.071310 0.104538
|
|
5.690301 8.535452 5.690301 0.000327 0.061150 -0.119915
|
|
0.000000 0.000000 2.845151 -0.052146 -0.046733 0.233750
|
|
5.690301 0.000000 2.845151 -0.052146 0.085726 0.009297
|
|
0.000000 5.690301 2.845151 0.062854 -0.046733 -0.009297
|
|
5.690301 5.690301 2.845151 0.062854 0.085726 -0.233750
|
|
0.000000 0.000000 8.535452 -0.062854 -0.085726 0.233750
|
|
5.690301 0.000000 8.535452 -0.062854 0.046733 0.009297
|
|
0.000000 5.690301 8.535452 0.052146 -0.085726 -0.009297
|
|
5.690301 5.690301 8.535452 0.052146 0.046733 -0.233750
|
|
|
|
186 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.081078 0.105709 0.000002
|
|
5.690301 0.000000 0.000000 -0.081078 -0.009234 -0.082084
|
|
0.000000 5.690301 0.000000 0.033596 0.105709 0.082084
|
|
5.690301 5.690301 0.000000 0.033596 -0.009234 -0.000002
|
|
0.000000 0.000000 5.690301 -0.033596 0.009234 0.000002
|
|
5.690301 0.000000 5.690301 -0.033596 -0.105709 -0.082084
|
|
0.000000 5.690301 5.690301 0.081078 0.009234 0.082084
|
|
5.690301 5.690301 5.690301 0.081078 -0.105709 -0.000002
|
|
0.000000 2.845151 2.845151 0.096072 0.060554 0.074612
|
|
5.690301 2.845151 2.845151 0.096072 -0.054388 -0.007474
|
|
0.000000 8.535452 2.845151 -0.095156 0.060554 0.007474
|
|
5.690301 8.535452 2.845151 -0.095156 -0.054388 -0.074612
|
|
0.000000 2.845151 8.535452 0.095156 0.054388 0.074612
|
|
5.690301 2.845151 8.535452 0.095156 -0.060554 -0.007474
|
|
0.000000 8.535452 8.535452 -0.096072 0.054388 0.007474
|
|
5.690301 8.535452 8.535452 -0.096072 -0.060554 -0.074612
|
|
2.845151 0.000000 2.845151 -0.056879 -0.056101 -0.026909
|
|
8.535452 0.000000 2.845151 -0.056879 0.062267 -0.055173
|
|
2.845151 5.690301 2.845151 0.057795 -0.056101 0.055173
|
|
8.535452 5.690301 2.845151 0.057795 0.062267 0.026909
|
|
2.845151 0.000000 8.535452 -0.057795 -0.062267 -0.026909
|
|
8.535452 0.000000 8.535452 -0.057795 0.056101 -0.055173
|
|
2.845151 5.690301 8.535452 0.056879 -0.062267 0.055173
|
|
8.535452 5.690301 8.535452 0.056879 0.056101 0.026909
|
|
2.845151 2.845151 0.000000 0.071873 -0.010946 0.047701
|
|
8.535452 2.845151 0.000000 0.071873 0.107421 0.019437
|
|
2.845151 8.535452 0.000000 -0.119355 -0.010946 -0.019437
|
|
8.535452 8.535452 0.000000 -0.119355 0.107421 -0.047701
|
|
2.845151 2.845151 5.690301 0.119355 -0.107421 0.047701
|
|
8.535452 2.845151 5.690301 0.119355 0.010946 0.019437
|
|
2.845151 8.535452 5.690301 -0.071873 -0.107421 -0.019437
|
|
8.535452 8.535452 5.690301 -0.071873 0.010946 -0.047701
|
|
2.845151 2.845151 2.845151 0.110771 -0.064684 0.054999
|
|
8.535452 2.845151 2.845151 0.110771 0.071793 0.022411
|
|
2.845151 8.535452 2.845151 -0.109715 -0.064684 -0.022411
|
|
8.535452 8.535452 2.845151 -0.109715 0.071793 -0.054999
|
|
2.845151 2.845151 8.535452 0.109715 -0.071793 0.054999
|
|
8.535452 2.845151 8.535452 0.109715 0.064684 0.022411
|
|
2.845151 8.535452 8.535452 -0.110771 -0.071793 -0.022411
|
|
8.535452 8.535452 8.535452 -0.110771 0.064684 -0.054999
|
|
2.845151 0.000000 0.000000 -0.093483 -0.012621 -0.031026
|
|
8.535452 0.000000 0.000000 -0.093483 0.123856 -0.063614
|
|
2.845151 5.690301 0.000000 0.038736 -0.012621 0.063614
|
|
8.535452 5.690301 0.000000 0.038736 0.123856 0.031026
|
|
2.845151 0.000000 5.690301 -0.038736 -0.123856 -0.031026
|
|
8.535452 0.000000 5.690301 -0.038736 0.012621 -0.063614
|
|
2.845151 5.690301 5.690301 0.093483 -0.123856 0.063614
|
|
8.535452 5.690301 5.690301 0.093483 0.012621 0.031026
|
|
0.000000 2.845151 0.000000 0.082870 0.121882 0.086027
|
|
5.690301 2.845151 0.000000 0.082870 -0.010646 -0.008617
|
|
0.000000 8.535452 0.000000 -0.137616 0.121882 0.008617
|
|
5.690301 8.535452 0.000000 -0.137616 -0.010646 -0.086027
|
|
0.000000 2.845151 5.690301 0.137616 0.010646 0.086027
|
|
5.690301 2.845151 5.690301 0.137616 -0.121882 -0.008617
|
|
0.000000 8.535452 5.690301 -0.082870 0.010646 0.008617
|
|
5.690301 8.535452 5.690301 -0.082870 -0.121882 -0.086027
|
|
0.000000 0.000000 2.845151 -0.065582 0.069819 0.000002
|
|
5.690301 0.000000 2.845151 -0.065582 -0.062709 -0.094642
|
|
0.000000 5.690301 2.845151 0.066637 0.069819 0.094642
|
|
5.690301 5.690301 2.845151 0.066637 -0.062709 -0.000002
|
|
0.000000 0.000000 8.535452 -0.066637 0.062709 0.000002
|
|
5.690301 0.000000 8.535452 -0.066637 -0.069819 -0.094642
|
|
0.000000 5.690301 8.535452 0.065582 0.062709 0.094642
|
|
5.690301 5.690301 8.535452 0.065582 -0.069819 -0.000002
|
|
|
|
187 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.143549 0.017994 0.000927
|
|
5.690301 0.000000 0.000000 0.143549 0.026041 0.013015
|
|
0.000000 5.690301 0.000000 0.161442 0.017994 -0.013015
|
|
5.690301 5.690301 0.000000 0.161442 0.026041 -0.000927
|
|
0.000000 0.000000 5.690301 -0.161442 -0.026041 0.000927
|
|
5.690301 0.000000 5.690301 -0.161442 -0.017994 0.013015
|
|
0.000000 5.690301 5.690301 -0.143549 -0.026041 -0.013015
|
|
5.690301 5.690301 5.690301 -0.143549 -0.017994 -0.000927
|
|
0.000000 2.845151 2.845151 -0.019506 -0.013200 -0.022996
|
|
5.690301 2.845151 2.845151 -0.019506 -0.005154 -0.010908
|
|
0.000000 8.535452 2.845151 -0.044618 -0.013200 0.010908
|
|
5.690301 8.535452 2.845151 -0.044618 -0.005154 0.022996
|
|
0.000000 2.845151 8.535452 0.044618 0.005154 -0.022996
|
|
5.690301 2.845151 8.535452 0.044618 0.013200 -0.010908
|
|
0.000000 8.535452 8.535452 0.019506 0.005154 0.010908
|
|
5.690301 8.535452 8.535452 0.019506 0.013200 0.022996
|
|
2.845151 0.000000 2.845151 -0.041009 -0.045713 0.011207
|
|
8.535452 0.000000 2.845151 -0.041009 0.027359 0.002735
|
|
2.845151 5.690301 2.845151 -0.023115 -0.045713 -0.002735
|
|
8.535452 5.690301 2.845151 -0.023115 0.027359 -0.011207
|
|
2.845151 0.000000 8.535452 0.023115 -0.027359 0.011207
|
|
8.535452 0.000000 8.535452 0.023115 0.045713 0.002735
|
|
2.845151 5.690301 8.535452 0.041009 -0.027359 -0.002735
|
|
8.535452 5.690301 8.535452 0.041009 0.045713 -0.011207
|
|
2.845151 2.845151 0.000000 0.165051 -0.014519 -0.012716
|
|
8.535452 2.845151 0.000000 0.165051 0.058554 -0.021187
|
|
2.845151 8.535452 0.000000 0.139940 -0.014519 0.021187
|
|
8.535452 8.535452 0.000000 0.139940 0.058554 0.012716
|
|
2.845151 2.845151 5.690301 -0.139940 -0.058554 -0.012716
|
|
8.535452 2.845151 5.690301 -0.139940 0.014519 -0.021187
|
|
2.845151 8.535452 5.690301 -0.165051 -0.058554 0.021187
|
|
8.535452 8.535452 5.690301 -0.165051 0.014519 0.012716
|
|
2.845151 2.845151 2.845151 -0.022491 -0.052707 -0.014662
|
|
8.535452 2.845151 2.845151 -0.022491 0.031545 -0.024429
|
|
2.845151 8.535452 2.845151 -0.051444 -0.052707 0.024429
|
|
8.535452 8.535452 2.845151 -0.051444 0.031545 0.014662
|
|
2.845151 2.845151 8.535452 0.051444 -0.031545 -0.014662
|
|
8.535452 2.845151 8.535452 0.051444 0.052707 -0.024429
|
|
2.845151 8.535452 8.535452 0.022491 -0.031545 0.024429
|
|
8.535452 8.535452 8.535452 0.022491 0.052707 0.014662
|
|
2.845151 0.000000 0.000000 0.165511 -0.016740 0.012921
|
|
8.535452 0.000000 0.000000 0.165511 0.067512 0.003154
|
|
2.845151 5.690301 0.000000 0.186142 -0.016740 -0.003154
|
|
8.535452 5.690301 0.000000 0.186142 0.067512 -0.012921
|
|
2.845151 0.000000 5.690301 -0.186142 -0.067512 0.012921
|
|
8.535452 0.000000 5.690301 -0.186142 0.016740 0.003154
|
|
2.845151 5.690301 5.690301 -0.165511 -0.067512 -0.003154
|
|
8.535452 5.690301 5.690301 -0.165511 0.016740 -0.012921
|
|
0.000000 2.845151 0.000000 0.190303 0.020747 -0.026514
|
|
5.690301 2.845151 0.000000 0.190303 0.030025 -0.012577
|
|
0.000000 8.535452 0.000000 0.161350 0.020747 0.012577
|
|
5.690301 8.535452 0.000000 0.161350 0.030025 0.026514
|
|
0.000000 2.845151 5.690301 -0.161350 -0.030025 -0.026514
|
|
5.690301 2.845151 5.690301 -0.161350 -0.020747 -0.012577
|
|
0.000000 8.535452 5.690301 -0.190303 -0.030025 0.012577
|
|
5.690301 8.535452 5.690301 -0.190303 -0.020747 0.026514
|
|
0.000000 0.000000 2.845151 -0.047283 -0.015220 0.001069
|
|
5.690301 0.000000 2.845151 -0.047283 -0.005942 0.015006
|
|
0.000000 5.690301 2.845151 -0.026652 -0.015220 -0.015006
|
|
5.690301 5.690301 2.845151 -0.026652 -0.005942 -0.001069
|
|
0.000000 0.000000 8.535452 0.026652 0.005942 0.001069
|
|
5.690301 0.000000 8.535452 0.026652 0.015220 0.015006
|
|
0.000000 5.690301 8.535452 0.047283 0.005942 -0.015006
|
|
5.690301 5.690301 8.535452 0.047283 0.015220 -0.001069
|
|
|
|
188 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.009081 0.012348 0.000005
|
|
5.690301 0.000000 0.000000 -0.009081 0.050203 0.072809
|
|
0.000000 5.690301 0.000000 -0.054730 0.012348 -0.072809
|
|
5.690301 5.690301 0.000000 -0.054730 0.050203 -0.000005
|
|
0.000000 0.000000 5.690301 0.054730 -0.050203 0.000005
|
|
5.690301 0.000000 5.690301 0.054730 -0.012348 0.072809
|
|
0.000000 5.690301 5.690301 0.009081 -0.050203 -0.072809
|
|
5.690301 5.690301 5.690301 0.009081 -0.012348 -0.000005
|
|
0.000000 2.845151 2.845151 0.063431 -0.017968 -0.158723
|
|
5.690301 2.845151 2.845151 0.063431 0.019888 -0.085920
|
|
0.000000 8.535452 2.845151 -0.006949 -0.017968 0.085920
|
|
5.690301 8.535452 2.845151 -0.006949 0.019888 0.158723
|
|
0.000000 2.845151 8.535452 0.006949 -0.019888 -0.158723
|
|
5.690301 2.845151 8.535452 0.006949 0.017968 -0.085920
|
|
0.000000 8.535452 8.535452 -0.063431 -0.019888 0.085920
|
|
5.690301 8.535452 8.535452 -0.063431 0.017968 0.158723
|
|
2.845151 0.000000 2.845151 0.051066 -0.056374 0.068322
|
|
8.535452 0.000000 2.845151 0.051066 0.058294 0.004492
|
|
2.845151 5.690301 2.845151 0.005417 -0.056374 -0.004492
|
|
8.535452 5.690301 2.845151 0.005417 0.058294 -0.068322
|
|
2.845151 0.000000 8.535452 -0.005417 -0.058294 0.068322
|
|
8.535452 0.000000 8.535452 -0.005417 0.056374 0.004492
|
|
2.845151 5.690301 8.535452 -0.051066 -0.058294 -0.004492
|
|
8.535452 5.690301 8.535452 -0.051066 0.056374 -0.068322
|
|
2.845151 2.845151 0.000000 0.003285 -0.026058 -0.090407
|
|
8.535452 2.845151 0.000000 0.003285 0.088609 -0.154236
|
|
2.845151 8.535452 0.000000 -0.067095 -0.026058 0.154236
|
|
8.535452 8.535452 0.000000 -0.067095 0.088609 0.090407
|
|
2.845151 2.845151 5.690301 0.067095 -0.088609 -0.090407
|
|
8.535452 2.845151 5.690301 0.067095 0.026058 -0.154236
|
|
2.845151 8.535452 5.690301 -0.003285 -0.088609 0.154236
|
|
8.535452 8.535452 5.690301 -0.003285 0.026058 0.090407
|
|
2.845151 2.845151 2.845151 0.073136 -0.064999 -0.104239
|
|
8.535452 2.845151 2.845151 0.073136 0.067212 -0.177834
|
|
2.845151 8.535452 2.845151 -0.008012 -0.064999 0.177834
|
|
8.535452 8.535452 2.845151 -0.008012 0.067212 0.104239
|
|
2.845151 2.845151 8.535452 0.008012 -0.067212 -0.104239
|
|
8.535452 2.845151 8.535452 0.008012 0.064999 -0.177834
|
|
2.845151 8.535452 8.535452 -0.073136 -0.067212 0.177834
|
|
8.535452 8.535452 8.535452 -0.073136 0.064999 0.104239
|
|
2.845151 0.000000 0.000000 -0.010470 -0.030045 0.078775
|
|
8.535452 0.000000 0.000000 -0.010470 0.102166 0.005180
|
|
2.845151 5.690301 0.000000 -0.063103 -0.030045 -0.005180
|
|
8.535452 5.690301 0.000000 -0.063103 0.102166 -0.078775
|
|
2.845151 0.000000 5.690301 0.063103 -0.102166 0.078775
|
|
8.535452 0.000000 5.690301 0.063103 0.030045 0.005180
|
|
2.845151 5.690301 5.690301 0.010470 -0.102166 -0.005180
|
|
8.535452 5.690301 5.690301 0.010470 0.030045 -0.078775
|
|
0.000000 2.845151 0.000000 0.003787 0.014237 -0.183007
|
|
5.690301 2.845151 0.000000 0.003787 0.057884 -0.099065
|
|
0.000000 8.535452 0.000000 -0.077360 0.014237 0.099065
|
|
5.690301 8.535452 0.000000 -0.077360 0.057884 0.183007
|
|
0.000000 2.845151 5.690301 0.077360 -0.057884 -0.183007
|
|
5.690301 2.845151 5.690301 0.077360 -0.014237 -0.099065
|
|
0.000000 8.535452 5.690301 -0.003787 -0.057884 0.099065
|
|
5.690301 8.535452 5.690301 -0.003787 -0.014237 0.183007
|
|
0.000000 0.000000 2.845151 0.058878 -0.020717 0.000006
|
|
5.690301 0.000000 2.845151 0.058878 0.022930 0.083948
|
|
0.000000 5.690301 2.845151 0.006246 -0.020717 -0.083948
|
|
5.690301 5.690301 2.845151 0.006246 0.022930 -0.000006
|
|
0.000000 0.000000 8.535452 -0.006246 -0.022930 0.000006
|
|
5.690301 0.000000 8.535452 -0.006246 0.020717 0.083948
|
|
0.000000 5.690301 8.535452 -0.058878 -0.022930 -0.083948
|
|
5.690301 5.690301 8.535452 -0.058878 0.020717 -0.000006
|
|
|
|
189 f = 1.809428 THz 11.368970 2PiTHz 60.356013 cm-1 7.483195 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.003879 -0.029388 -0.002924
|
|
5.690301 0.000000 0.000000 -0.003879 -0.019334 -0.008016
|
|
0.000000 5.690301 0.000000 0.037525 -0.029388 0.008016
|
|
5.690301 5.690301 0.000000 0.037525 -0.019334 0.002924
|
|
0.000000 0.000000 5.690301 -0.037525 0.019334 -0.002924
|
|
5.690301 0.000000 5.690301 -0.037525 0.029388 -0.008016
|
|
0.000000 5.690301 5.690301 0.003879 0.019334 0.008016
|
|
5.690301 5.690301 5.690301 0.003879 0.029388 0.002924
|
|
0.000000 2.845151 2.845151 0.085002 -0.106252 0.026391
|
|
5.690301 2.845151 2.845151 0.085002 -0.096198 0.021298
|
|
0.000000 8.535452 2.845151 0.131090 -0.106252 -0.021298
|
|
5.690301 8.535452 2.845151 0.131090 -0.096198 -0.026391
|
|
0.000000 2.845151 8.535452 -0.131090 0.096198 0.026391
|
|
5.690301 2.845151 8.535452 -0.131090 0.106252 0.021298
|
|
0.000000 8.535452 8.535452 -0.085002 0.096198 -0.021298
|
|
5.690301 8.535452 8.535452 -0.085002 0.106252 -0.026391
|
|
2.845151 0.000000 2.845151 0.087344 -0.124870 0.037947
|
|
8.535452 0.000000 2.845151 0.087344 -0.077581 -0.048887
|
|
2.845151 5.690301 2.845151 0.128748 -0.124870 0.048887
|
|
8.535452 5.690301 2.845151 0.128748 -0.077581 -0.037947
|
|
2.845151 0.000000 8.535452 -0.128748 0.077581 0.037947
|
|
8.535452 0.000000 8.535452 -0.128748 0.124870 -0.048887
|
|
2.845151 5.690301 8.535452 -0.087344 0.077581 0.048887
|
|
8.535452 5.690301 8.535452 -0.087344 0.124870 -0.037947
|
|
2.845151 2.845151 0.000000 -0.006221 -0.048006 0.067261
|
|
8.535452 2.845151 0.000000 -0.006221 -0.000716 -0.019572
|
|
2.845151 8.535452 0.000000 0.039868 -0.048006 0.019572
|
|
8.535452 8.535452 0.000000 0.039868 -0.000716 -0.067261
|
|
2.845151 2.845151 5.690301 -0.039868 0.000716 0.067261
|
|
8.535452 2.845151 5.690301 -0.039868 0.048006 -0.019572
|
|
2.845151 8.535452 5.690301 0.006221 0.000716 0.019572
|
|
8.535452 8.535452 5.690301 0.006221 0.048006 -0.067261
|
|
2.845151 2.845151 2.845151 0.098006 -0.143975 0.077552
|
|
8.535452 2.845151 2.845151 0.098006 -0.089450 -0.022567
|
|
2.845151 8.535452 2.845151 0.151147 -0.143975 0.022567
|
|
8.535452 8.535452 2.845151 0.151147 -0.089450 -0.077552
|
|
2.845151 2.845151 8.535452 -0.151147 0.089450 0.077552
|
|
8.535452 2.845151 8.535452 -0.151147 0.143975 -0.022567
|
|
2.845151 8.535452 8.535452 -0.098006 0.089450 0.022567
|
|
8.535452 8.535452 8.535452 -0.098006 0.143975 -0.077552
|
|
2.845151 0.000000 0.000000 -0.004473 -0.055351 0.043752
|
|
8.535452 0.000000 0.000000 -0.004473 -0.000826 -0.056366
|
|
2.845151 5.690301 0.000000 0.043267 -0.055351 0.056366
|
|
8.535452 5.690301 0.000000 0.043267 -0.000826 -0.043752
|
|
2.845151 0.000000 5.690301 -0.043267 0.000826 0.043752
|
|
8.535452 0.000000 5.690301 -0.043267 0.055351 -0.056366
|
|
2.845151 5.690301 5.690301 0.004473 0.000826 0.056366
|
|
8.535452 5.690301 5.690301 0.004473 0.055351 -0.043752
|
|
0.000000 2.845151 0.000000 -0.007173 -0.033885 0.030428
|
|
5.690301 2.845151 0.000000 -0.007173 -0.022292 0.024557
|
|
0.000000 8.535452 0.000000 0.045967 -0.033885 -0.024557
|
|
5.690301 8.535452 0.000000 0.045967 -0.022292 -0.030428
|
|
0.000000 2.845151 5.690301 -0.045967 0.022292 0.030428
|
|
5.690301 2.845151 5.690301 -0.045967 0.033885 0.024557
|
|
0.000000 8.535452 5.690301 0.007173 0.022292 -0.024557
|
|
5.690301 8.535452 5.690301 0.007173 0.033885 -0.030428
|
|
0.000000 0.000000 2.845151 0.100707 -0.122509 -0.003371
|
|
5.690301 0.000000 2.845151 0.100707 -0.110916 -0.009243
|
|
0.000000 5.690301 2.845151 0.148446 -0.122509 0.009243
|
|
5.690301 5.690301 2.845151 0.148446 -0.110916 0.003371
|
|
0.000000 0.000000 8.535452 -0.148446 0.110916 -0.003371
|
|
5.690301 0.000000 8.535452 -0.148446 0.122509 -0.009243
|
|
0.000000 5.690301 8.535452 -0.100707 0.110916 0.009243
|
|
5.690301 5.690301 8.535452 -0.100707 0.122509 0.003371
|
|
|
|
190 f/i= 0.028540 THz 0.179320 2PiTHz 0.951982 cm-1 0.118031 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.084054 0.010437 -0.072854
|
|
5.690301 0.000000 0.000000 0.084054 0.010437 -0.072854
|
|
0.000000 5.690301 0.000000 0.084054 0.010437 -0.072854
|
|
5.690301 5.690301 0.000000 0.084054 0.010437 -0.072854
|
|
0.000000 0.000000 5.690301 0.084054 0.010437 -0.072854
|
|
5.690301 0.000000 5.690301 0.084054 0.010437 -0.072854
|
|
0.000000 5.690301 5.690301 0.084054 0.010437 -0.072854
|
|
5.690301 5.690301 5.690301 0.084054 0.010437 -0.072854
|
|
0.000000 2.845151 2.845151 0.084054 0.010437 -0.072854
|
|
5.690301 2.845151 2.845151 0.084054 0.010437 -0.072854
|
|
0.000000 8.535452 2.845151 0.084054 0.010437 -0.072854
|
|
5.690301 8.535452 2.845151 0.084054 0.010437 -0.072854
|
|
0.000000 2.845151 8.535452 0.084054 0.010437 -0.072854
|
|
5.690301 2.845151 8.535452 0.084054 0.010437 -0.072854
|
|
0.000000 8.535452 8.535452 0.084054 0.010437 -0.072854
|
|
5.690301 8.535452 8.535452 0.084054 0.010437 -0.072854
|
|
2.845151 0.000000 2.845151 0.084054 0.010437 -0.072854
|
|
8.535452 0.000000 2.845151 0.084054 0.010437 -0.072854
|
|
2.845151 5.690301 2.845151 0.084054 0.010437 -0.072854
|
|
8.535452 5.690301 2.845151 0.084054 0.010437 -0.072854
|
|
2.845151 0.000000 8.535452 0.084054 0.010437 -0.072854
|
|
8.535452 0.000000 8.535452 0.084054 0.010437 -0.072854
|
|
2.845151 5.690301 8.535452 0.084054 0.010437 -0.072854
|
|
8.535452 5.690301 8.535452 0.084054 0.010437 -0.072854
|
|
2.845151 2.845151 0.000000 0.084054 0.010437 -0.072854
|
|
8.535452 2.845151 0.000000 0.084054 0.010437 -0.072854
|
|
2.845151 8.535452 0.000000 0.084054 0.010437 -0.072854
|
|
8.535452 8.535452 0.000000 0.084054 0.010437 -0.072854
|
|
2.845151 2.845151 5.690301 0.084054 0.010437 -0.072854
|
|
8.535452 2.845151 5.690301 0.084054 0.010437 -0.072854
|
|
2.845151 8.535452 5.690301 0.084054 0.010437 -0.072854
|
|
8.535452 8.535452 5.690301 0.084054 0.010437 -0.072854
|
|
2.845151 2.845151 2.845151 0.103071 0.012799 -0.089336
|
|
8.535452 2.845151 2.845151 0.103071 0.012799 -0.089336
|
|
2.845151 8.535452 2.845151 0.103071 0.012799 -0.089336
|
|
8.535452 8.535452 2.845151 0.103071 0.012799 -0.089336
|
|
2.845151 2.845151 8.535452 0.103071 0.012799 -0.089336
|
|
8.535452 2.845151 8.535452 0.103071 0.012799 -0.089336
|
|
2.845151 8.535452 8.535452 0.103071 0.012799 -0.089336
|
|
8.535452 8.535452 8.535452 0.103071 0.012799 -0.089336
|
|
2.845151 0.000000 0.000000 0.103071 0.012799 -0.089336
|
|
8.535452 0.000000 0.000000 0.103071 0.012799 -0.089336
|
|
2.845151 5.690301 0.000000 0.103071 0.012799 -0.089336
|
|
8.535452 5.690301 0.000000 0.103071 0.012799 -0.089336
|
|
2.845151 0.000000 5.690301 0.103071 0.012799 -0.089336
|
|
8.535452 0.000000 5.690301 0.103071 0.012799 -0.089336
|
|
2.845151 5.690301 5.690301 0.103071 0.012799 -0.089336
|
|
8.535452 5.690301 5.690301 0.103071 0.012799 -0.089336
|
|
0.000000 2.845151 0.000000 0.103071 0.012799 -0.089336
|
|
5.690301 2.845151 0.000000 0.103071 0.012799 -0.089336
|
|
0.000000 8.535452 0.000000 0.103071 0.012799 -0.089336
|
|
5.690301 8.535452 0.000000 0.103071 0.012799 -0.089336
|
|
0.000000 2.845151 5.690301 0.103071 0.012799 -0.089336
|
|
5.690301 2.845151 5.690301 0.103071 0.012799 -0.089336
|
|
0.000000 8.535452 5.690301 0.103071 0.012799 -0.089336
|
|
5.690301 8.535452 5.690301 0.103071 0.012799 -0.089336
|
|
0.000000 0.000000 2.845151 0.103071 0.012799 -0.089336
|
|
5.690301 0.000000 2.845151 0.103071 0.012799 -0.089336
|
|
0.000000 5.690301 2.845151 0.103071 0.012799 -0.089336
|
|
5.690301 5.690301 2.845151 0.103071 0.012799 -0.089336
|
|
0.000000 0.000000 8.535452 0.103071 0.012799 -0.089336
|
|
5.690301 0.000000 8.535452 0.103071 0.012799 -0.089336
|
|
0.000000 5.690301 8.535452 0.103071 0.012799 -0.089336
|
|
5.690301 5.690301 8.535452 0.103071 0.012799 -0.089336
|
|
|
|
191 f/i= 0.028540 THz 0.179320 2PiTHz 0.951982 cm-1 0.118031 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 -0.059285 -0.055930 -0.076412
|
|
5.690301 0.000000 0.000000 -0.059285 -0.055930 -0.076412
|
|
0.000000 5.690301 0.000000 -0.059285 -0.055930 -0.076412
|
|
5.690301 5.690301 0.000000 -0.059285 -0.055930 -0.076412
|
|
0.000000 0.000000 5.690301 -0.059285 -0.055930 -0.076412
|
|
5.690301 0.000000 5.690301 -0.059285 -0.055930 -0.076412
|
|
0.000000 5.690301 5.690301 -0.059285 -0.055930 -0.076412
|
|
5.690301 5.690301 5.690301 -0.059285 -0.055930 -0.076412
|
|
0.000000 2.845151 2.845151 -0.059285 -0.055930 -0.076412
|
|
5.690301 2.845151 2.845151 -0.059285 -0.055930 -0.076412
|
|
0.000000 8.535452 2.845151 -0.059285 -0.055930 -0.076412
|
|
5.690301 8.535452 2.845151 -0.059285 -0.055930 -0.076412
|
|
0.000000 2.845151 8.535452 -0.059285 -0.055930 -0.076412
|
|
5.690301 2.845151 8.535452 -0.059285 -0.055930 -0.076412
|
|
0.000000 8.535452 8.535452 -0.059285 -0.055930 -0.076412
|
|
5.690301 8.535452 8.535452 -0.059285 -0.055930 -0.076412
|
|
2.845151 0.000000 2.845151 -0.059285 -0.055930 -0.076412
|
|
8.535452 0.000000 2.845151 -0.059285 -0.055930 -0.076412
|
|
2.845151 5.690301 2.845151 -0.059285 -0.055930 -0.076412
|
|
8.535452 5.690301 2.845151 -0.059285 -0.055930 -0.076412
|
|
2.845151 0.000000 8.535452 -0.059285 -0.055930 -0.076412
|
|
8.535452 0.000000 8.535452 -0.059285 -0.055930 -0.076412
|
|
2.845151 5.690301 8.535452 -0.059285 -0.055930 -0.076412
|
|
8.535452 5.690301 8.535452 -0.059285 -0.055930 -0.076412
|
|
2.845151 2.845151 0.000000 -0.059285 -0.055930 -0.076412
|
|
8.535452 2.845151 0.000000 -0.059285 -0.055930 -0.076412
|
|
2.845151 8.535452 0.000000 -0.059285 -0.055930 -0.076412
|
|
8.535452 8.535452 0.000000 -0.059285 -0.055930 -0.076412
|
|
2.845151 2.845151 5.690301 -0.059285 -0.055930 -0.076412
|
|
8.535452 2.845151 5.690301 -0.059285 -0.055930 -0.076412
|
|
2.845151 8.535452 5.690301 -0.059285 -0.055930 -0.076412
|
|
8.535452 8.535452 5.690301 -0.059285 -0.055930 -0.076412
|
|
2.845151 2.845151 2.845151 -0.072698 -0.068584 -0.093700
|
|
8.535452 2.845151 2.845151 -0.072698 -0.068584 -0.093700
|
|
2.845151 8.535452 2.845151 -0.072698 -0.068584 -0.093700
|
|
8.535452 8.535452 2.845151 -0.072698 -0.068584 -0.093700
|
|
2.845151 2.845151 8.535452 -0.072698 -0.068584 -0.093700
|
|
8.535452 2.845151 8.535452 -0.072698 -0.068584 -0.093700
|
|
2.845151 8.535452 8.535452 -0.072698 -0.068584 -0.093700
|
|
8.535452 8.535452 8.535452 -0.072698 -0.068584 -0.093700
|
|
2.845151 0.000000 0.000000 -0.072698 -0.068584 -0.093700
|
|
8.535452 0.000000 0.000000 -0.072698 -0.068584 -0.093700
|
|
2.845151 5.690301 0.000000 -0.072698 -0.068584 -0.093700
|
|
8.535452 5.690301 0.000000 -0.072698 -0.068584 -0.093700
|
|
2.845151 0.000000 5.690301 -0.072698 -0.068584 -0.093700
|
|
8.535452 0.000000 5.690301 -0.072698 -0.068584 -0.093700
|
|
2.845151 5.690301 5.690301 -0.072698 -0.068584 -0.093700
|
|
8.535452 5.690301 5.690301 -0.072698 -0.068584 -0.093700
|
|
0.000000 2.845151 0.000000 -0.072698 -0.068584 -0.093700
|
|
5.690301 2.845151 0.000000 -0.072698 -0.068584 -0.093700
|
|
0.000000 8.535452 0.000000 -0.072698 -0.068584 -0.093700
|
|
5.690301 8.535452 0.000000 -0.072698 -0.068584 -0.093700
|
|
0.000000 2.845151 5.690301 -0.072698 -0.068584 -0.093700
|
|
5.690301 2.845151 5.690301 -0.072698 -0.068584 -0.093700
|
|
0.000000 8.535452 5.690301 -0.072698 -0.068584 -0.093700
|
|
5.690301 8.535452 5.690301 -0.072698 -0.068584 -0.093700
|
|
0.000000 0.000000 2.845151 -0.072698 -0.068584 -0.093700
|
|
5.690301 0.000000 2.845151 -0.072698 -0.068584 -0.093700
|
|
0.000000 5.690301 2.845151 -0.072698 -0.068584 -0.093700
|
|
5.690301 5.690301 2.845151 -0.072698 -0.068584 -0.093700
|
|
0.000000 0.000000 8.535452 -0.072698 -0.068584 -0.093700
|
|
5.690301 0.000000 8.535452 -0.072698 -0.068584 -0.093700
|
|
0.000000 5.690301 8.535452 -0.072698 -0.068584 -0.093700
|
|
5.690301 5.690301 8.535452 -0.072698 -0.068584 -0.093700
|
|
|
|
192 f/i= 0.028540 THz 0.179320 2PiTHz 0.951982 cm-1 0.118031 meV
|
|
X Y Z dx dy dz
|
|
0.000000 0.000000 0.000000 0.043611 -0.096149 0.036541
|
|
5.690301 0.000000 0.000000 0.043611 -0.096149 0.036541
|
|
0.000000 5.690301 0.000000 0.043611 -0.096149 0.036541
|
|
5.690301 5.690301 0.000000 0.043611 -0.096149 0.036541
|
|
0.000000 0.000000 5.690301 0.043611 -0.096149 0.036541
|
|
5.690301 0.000000 5.690301 0.043611 -0.096149 0.036541
|
|
0.000000 5.690301 5.690301 0.043611 -0.096149 0.036541
|
|
5.690301 5.690301 5.690301 0.043611 -0.096149 0.036541
|
|
0.000000 2.845151 2.845151 0.043611 -0.096149 0.036541
|
|
5.690301 2.845151 2.845151 0.043611 -0.096149 0.036541
|
|
0.000000 8.535452 2.845151 0.043611 -0.096149 0.036541
|
|
5.690301 8.535452 2.845151 0.043611 -0.096149 0.036541
|
|
0.000000 2.845151 8.535452 0.043611 -0.096149 0.036541
|
|
5.690301 2.845151 8.535452 0.043611 -0.096149 0.036541
|
|
0.000000 8.535452 8.535452 0.043611 -0.096149 0.036541
|
|
5.690301 8.535452 8.535452 0.043611 -0.096149 0.036541
|
|
2.845151 0.000000 2.845151 0.043611 -0.096149 0.036541
|
|
8.535452 0.000000 2.845151 0.043611 -0.096149 0.036541
|
|
2.845151 5.690301 2.845151 0.043611 -0.096149 0.036541
|
|
8.535452 5.690301 2.845151 0.043611 -0.096149 0.036541
|
|
2.845151 0.000000 8.535452 0.043611 -0.096149 0.036541
|
|
8.535452 0.000000 8.535452 0.043611 -0.096149 0.036541
|
|
2.845151 5.690301 8.535452 0.043611 -0.096149 0.036541
|
|
8.535452 5.690301 8.535452 0.043611 -0.096149 0.036541
|
|
2.845151 2.845151 0.000000 0.043611 -0.096149 0.036541
|
|
8.535452 2.845151 0.000000 0.043611 -0.096149 0.036541
|
|
2.845151 8.535452 0.000000 0.043611 -0.096149 0.036541
|
|
8.535452 8.535452 0.000000 0.043611 -0.096149 0.036541
|
|
2.845151 2.845151 5.690301 0.043611 -0.096149 0.036541
|
|
8.535452 2.845151 5.690301 0.043611 -0.096149 0.036541
|
|
2.845151 8.535452 5.690301 0.043611 -0.096149 0.036541
|
|
8.535452 8.535452 5.690301 0.043611 -0.096149 0.036541
|
|
2.845151 2.845151 2.845151 0.053478 -0.117901 0.044808
|
|
8.535452 2.845151 2.845151 0.053478 -0.117901 0.044808
|
|
2.845151 8.535452 2.845151 0.053478 -0.117901 0.044808
|
|
8.535452 8.535452 2.845151 0.053478 -0.117901 0.044808
|
|
2.845151 2.845151 8.535452 0.053478 -0.117901 0.044808
|
|
8.535452 2.845151 8.535452 0.053478 -0.117901 0.044808
|
|
2.845151 8.535452 8.535452 0.053478 -0.117901 0.044808
|
|
8.535452 8.535452 8.535452 0.053478 -0.117901 0.044808
|
|
2.845151 0.000000 0.000000 0.053478 -0.117901 0.044808
|
|
8.535452 0.000000 0.000000 0.053478 -0.117901 0.044808
|
|
2.845151 5.690301 0.000000 0.053478 -0.117901 0.044808
|
|
8.535452 5.690301 0.000000 0.053478 -0.117901 0.044808
|
|
2.845151 0.000000 5.690301 0.053478 -0.117901 0.044808
|
|
8.535452 0.000000 5.690301 0.053478 -0.117901 0.044808
|
|
2.845151 5.690301 5.690301 0.053478 -0.117901 0.044808
|
|
8.535452 5.690301 5.690301 0.053478 -0.117901 0.044808
|
|
0.000000 2.845151 0.000000 0.053478 -0.117901 0.044808
|
|
5.690301 2.845151 0.000000 0.053478 -0.117901 0.044808
|
|
0.000000 8.535452 0.000000 0.053478 -0.117901 0.044808
|
|
5.690301 8.535452 0.000000 0.053478 -0.117901 0.044808
|
|
0.000000 2.845151 5.690301 0.053478 -0.117901 0.044808
|
|
5.690301 2.845151 5.690301 0.053478 -0.117901 0.044808
|
|
0.000000 8.535452 5.690301 0.053478 -0.117901 0.044808
|
|
5.690301 8.535452 5.690301 0.053478 -0.117901 0.044808
|
|
0.000000 0.000000 2.845151 0.053478 -0.117901 0.044808
|
|
5.690301 0.000000 2.845151 0.053478 -0.117901 0.044808
|
|
0.000000 5.690301 2.845151 0.053478 -0.117901 0.044808
|
|
5.690301 5.690301 2.845151 0.053478 -0.117901 0.044808
|
|
0.000000 0.000000 8.535452 0.053478 -0.117901 0.044808
|
|
5.690301 0.000000 8.535452 0.053478 -0.117901 0.044808
|
|
0.000000 5.690301 8.535452 0.053478 -0.117901 0.044808
|
|
5.690301 5.690301 8.535452 0.053478 -0.117901 0.044808
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
ELASTIC MODULI IONIC CONTR (kBar)
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
XX 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
YY 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
ZZ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
XY 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
YZ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
ZX 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 831.14: real time 834.64
|
|
4ORBIT: cpu time 0.00: real time 0.00
|
|
|
|
total amount of memory used by VASP on root node 124982. kBytes
|
|
========================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 20072. kBytes
|
|
fftplans : 39562. kBytes
|
|
grid : 25395. kBytes
|
|
one-center: 196. kBytes
|
|
wavefun : 9757. kBytes
|
|
|
|
|
|
|
|
General timing and accounting informations for this job:
|
|
========================================================
|
|
|
|
Total CPU time used (sec): 836.740
|
|
User time (sec): 614.120
|
|
System time (sec): 222.620
|
|
Elapsed time (sec): 842.903
|
|
|
|
Maximum memory used (kb): 299276.
|
|
Average memory used (kb): 0.
|
|
|
|
Minor page faults: 115043
|
|
Major page faults: 29
|
|
Voluntary context switches: 785
|