mirror of https://gitlab.com/QEF/q-e.git
19621 lines
906 KiB
Plaintext
19621 lines
906 KiB
Plaintext
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``:oss/
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`.+s+. .+ys--yh+ `./ss+.
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-sh//yy+` +yy +yy -+h+-oyy
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-yh- .oyy/.-sh. .syo-.:sy- /yh
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`.-.` `yh+ -oyyyo. `/syys: oys `.`
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`/+ssys+-` `sh+ ` oys` .:osyo`
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-yh- ./syyooyo` .sys+/oyo--yh/
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`yy+ .-:-. `-/+/:` -sh-
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/yh. oys
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``..---hho---------` .---------..` `.-----.` -hd+---.
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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
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+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
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-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
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.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
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`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
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`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
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+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
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syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
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/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
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-yh- ```````````````` ````````` `` `` oys
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-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
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Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
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Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
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Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
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npj Comput Mater 9, 156 (2023)
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Program EPW v.5.8 starts on 9Jan2024 at 13:28:56
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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35814 MiB available memory on the printing compute node when the environment starts
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Reading input from epw5.in
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Reading supplied temperature list.
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Reading xml data from directory:
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./diam.save/
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file C_3.98148.UPF: wavefunction(s) 3d renormalized
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 367 367 121 4645 4645 893
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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Possibly too few bands at point 1 0.00000 0.00000 0.00000
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Possibly too few bands at point 2 -0.33333 0.33333 -0.33333
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Possibly too few bands at point 3 -0.66667 0.66667 -0.66667
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Possibly too few bands at point 4 0.33333 0.33333 0.33333
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Possibly too few bands at point 5 0.00000 0.66667 0.00000
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Possibly too few bands at point 6 -0.33333 1.00000 -0.33333
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Possibly too few bands at point 7 0.66667 0.66667 0.66667
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autoval = -.1282E+01
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Irreps are as follows:
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mode # 1
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( -0.49700 0.00000 )
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( -0.46186 0.00000 )
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( 0.19921 0.00000 )
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( 0.49700 0.00000 )
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( 0.46186 0.00000 )
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( -0.19921 0.00000 )
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autoval = -.1282E+01
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Irreps are as follows:
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mode # 2
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( -0.49889 0.00000 )
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( 0.41698 0.00000 )
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( -0.27791 0.00000 )
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( 0.49889 0.00000 )
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( -0.41698 0.00000 )
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( 0.27791 0.00000 )
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autoval = -.1282E+01
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Irreps are as follows:
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mode # 3
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( -0.06405 0.00000 )
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( 0.33588 0.00000 )
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( 0.61893 0.00000 )
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( 0.06405 0.00000 )
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( -0.33588 0.00000 )
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( -0.61893 0.00000 )
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autoval = 0.4148E+01
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Irreps are as follows:
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mode # 4
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( -0.26441 0.00000 )
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( -0.11953 0.00000 )
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( -0.64483 0.00000 )
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( -0.26441 0.00000 )
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( -0.11953 0.00000 )
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( -0.64483 0.00000 )
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autoval = 0.4148E+01
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Irreps are as follows:
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mode # 5
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( -0.23690 0.00000 )
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( 0.66573 0.00000 )
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( -0.02626 0.00000 )
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( -0.23690 0.00000 )
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( 0.66573 0.00000 )
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( -0.02626 0.00000 )
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autoval = 0.4148E+01
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Irreps are as follows:
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mode # 6
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( -0.61153 0.00000 )
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( -0.20621 0.00000 )
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( 0.28898 0.00000 )
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( -0.61153 0.00000 )
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( -0.20621 0.00000 )
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( 0.28898 0.00000 )
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--
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.6425 a.u.
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unit-cell volume = 73.2698 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 60.0000 Ry
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charge density cut-off = 240.0000 Ry
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 6.64245 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (a_0 units)
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1 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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49 Sym.Ops. (with q -> -q+G )
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( 0 1 -1 )
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( 1 0 -1 )
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( 0 0 -1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( -1 0 1 )
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( -1 1 0 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 0 -1 1 )
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( 0 -1 0 )
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( 1 -1 0 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 )
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( -1 0 0 ) ( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 )
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( 0 -1 1 ) ( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 )
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( 0 1 -1 ) ( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 )
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( 1 0 0 ) ( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 10 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
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( 1 -1 0 ) ( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
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( -1 1 0 ) ( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 )
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( 0 0 1 ) ( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
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( 0 1 0 ) ( 0.2500000 )
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( 0 1 -1 ) ( 0.2500000 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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( -1 0 0 ) ( 0.2500000 )
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cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
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( -1 0 1 ) ( 0.2500000 )
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( 0 -1 1 ) ( 0.2500000 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
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( 1 0 -1 ) ( 0.2500000 )
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( 1 0 0 ) ( 0.2500000 )
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cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(17) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 0 )
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cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 18 120 deg rotation - cart. axis [-1,1,1]
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cryst. s(18) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 22 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(22) = ( -1 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 0 )
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cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 25 inversion
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cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
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( 0 -1 0 ) ( 0.2500000 )
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( 0 0 -1 ) ( 0.2500000 )
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cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(29) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(34) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(37) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 49 identity
|
|
|
|
cryst. s(49) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(49) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 268.2305 ( 4645 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 27 gaussian broad. (Ry)= 0.0200 ngauss = 1
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
|
|
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
|
|
k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
|
|
k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
|
|
k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
|
|
k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
|
|
k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
|
|
k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
|
|
k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
|
|
k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
|
|
k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
|
|
k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
|
|
k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
|
|
k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
|
|
k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741
|
|
k( 3) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741
|
|
k( 5) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 6) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0740741
|
|
k( 7) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 8) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0740741
|
|
k( 9) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 10) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 11) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741
|
|
k( 12) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741
|
|
k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 15) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0740741
|
|
k( 16) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 17) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0740741
|
|
k( 18) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 19) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 20) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0740741
|
|
k( 21) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 22) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0740741
|
|
k( 23) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 24) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0740741
|
|
k( 25) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 26) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0740741
|
|
k( 27) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
../../pseudo/C_3.98148.UPF
|
|
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
EPW : 0.11s CPU 0.14s WALL
|
|
|
|
EPW : 0.11s CPU 0.14s WALL
|
|
|
|
-------------------------------------------------------------------
|
|
Wannierization on 3 x 3 x 3 electronic grid
|
|
-------------------------------------------------------------------
|
|
|
|
Spin CASE ( default = unpolarized )
|
|
|
|
Initializing Wannier90
|
|
|
|
|
|
Initial Wannier projections
|
|
|
|
( 0.00000 0.00000 0.00000) : l = -3 mr = 1
|
|
( 0.00000 0.00000 0.00000) : l = -3 mr = 2
|
|
( 0.00000 0.00000 0.00000) : l = -3 mr = 3
|
|
( 0.00000 0.00000 0.00000) : l = -3 mr = 4
|
|
|
|
- Number of bands is ( 4)
|
|
- Number of total bands is ( 4)
|
|
- Number of excluded bands is ( 0)
|
|
- Number of wannier functions is ( 4)
|
|
- All guiding functions are given
|
|
|
|
Reading data about k-point neighbours
|
|
|
|
- All neighbours are found
|
|
|
|
AMN
|
|
k points = 27 in 4 pools
|
|
1 of 7 on ionode
|
|
2 of 7 on ionode
|
|
3 of 7 on ionode
|
|
4 of 7 on ionode
|
|
5 of 7 on ionode
|
|
6 of 7 on ionode
|
|
7 of 7 on ionode
|
|
|
|
AMN calculated
|
|
|
|
MMN
|
|
k points = 27 in 4 pools
|
|
1 of 7 on ionode
|
|
2 of 7 on ionode
|
|
3 of 7 on ionode
|
|
4 of 7 on ionode
|
|
5 of 7 on ionode
|
|
6 of 7 on ionode
|
|
7 of 7 on ionode
|
|
MMN calculated
|
|
|
|
Running Wannier90
|
|
|
|
Wannier Function centers (cartesian, alat) and spreads (ang):
|
|
|
|
( 0.12500 0.12500 0.12500) : 0.57702
|
|
( 0.12500 -0.12500 -0.12500) : 0.57702
|
|
( -0.12500 0.12500 -0.12500) : 0.57702
|
|
( -0.12500 -0.12500 0.12500) : 0.57702
|
|
|
|
-------------------------------------------------------------------
|
|
WANNIER : 0.80s CPU 0.83s WALL ( 1 calls)
|
|
-------------------------------------------------------------------
|
|
|
|
Calculating kgmap
|
|
|
|
Progress kgmap: ########################################
|
|
kmaps : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
Estimated size of gmap: ngxx = 858
|
|
Symmetries of Bravais lattice: 48
|
|
Symmetries of crystal: 48
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 1
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 48
|
|
in addition sym. q -> -q+G:
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
Imposing acoustic sum rule on the dynamical matrix
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
0.00000 0.00000 0.00000 931.99676 931.99676 931.99676
|
|
|
|
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 6) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(11) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(12) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(12) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(22) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(26) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
1 1 1 T F
|
|
1 2 2 T F
|
|
1 3 3 T T
|
|
1 4 4 T T
|
|
1 5 5 T F
|
|
1 6 6 T T
|
|
1 7 7 T T
|
|
1 8 8 T F
|
|
1 9 9 T T
|
|
1 10 10 T T
|
|
1 11 11 T F
|
|
1 12 12 T F
|
|
1 13 13 T T
|
|
1 14 14 T T
|
|
1 15 15 T T
|
|
1 16 16 T T
|
|
1 17 17 T F
|
|
1 18 18 T F
|
|
1 19 19 T F
|
|
1 20 20 T F
|
|
1 21 21 T F
|
|
1 22 22 T F
|
|
1 23 23 T F
|
|
1 24 24 T F
|
|
1 25 25 T T
|
|
1 26 26 T F
|
|
1 27 27 T T
|
|
1 28 28 T T
|
|
1 29 29 T F
|
|
1 30 30 T F
|
|
1 31 31 T F
|
|
1 32 32 T F
|
|
1 33 33 T T
|
|
1 34 34 T T
|
|
1 35 35 T F
|
|
1 36 36 T F
|
|
1 37 37 T T
|
|
1 38 38 T F
|
|
1 39 39 T F
|
|
1 40 40 T F
|
|
1 41 41 T T
|
|
1 42 42 T T
|
|
1 43 43 T T
|
|
1 44 44 T T
|
|
1 45 45 T T
|
|
1 46 46 T T
|
|
1 47 47 T T
|
|
1 48 48 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
0.00000 0.00000 0.00000 931.99676 931.99676 931.99676
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
0.00000 0.00000 0.00000 115.55287 115.55287 115.55287
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
0.00000 0.00000 0.00000 931.99676 931.99676 931.99676
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 2
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 6
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 -0.333333333 0.333333333 -0.333333333
|
|
2 0.333333333 0.333333333 -0.333333333
|
|
3 0.333333333 0.333333333 0.333333333
|
|
4 -0.333333333 0.333333333 0.333333333
|
|
5 0.333333333 -0.333333333 0.333333333
|
|
6 -0.333333333 -0.333333333 -0.333333333
|
|
7 0.333333333 -0.333333333 -0.333333333
|
|
8 -0.333333333 -0.333333333 0.333333333
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Message from routine init_vloc:
|
|
Interpolation table for Vloc re-allocated
|
|
|
|
q( 2 ) = ( -0.3333333 0.3333333 -0.3333333 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 3) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 4) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(22) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(22) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
1 1 1 T F
|
|
1 2 2 T F
|
|
1 3 3 T F
|
|
1 4 4 T F
|
|
1 5 5 T F
|
|
1 6 6 T F
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
61.60144 61.60144 109.66148 139.04881 139.04881 155.07313
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
q( 3 ) = ( 0.3333333 0.3333333 -0.3333333 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 3) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 4) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(22) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(22) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
2 1 7 T T
|
|
2 2 14 T T
|
|
2 3 27 T T
|
|
2 4 28 T T
|
|
2 5 42 T T
|
|
2 6 45 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
61.60144 61.60144 109.66148 139.04881 139.04881 155.07313
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
q( 4 ) = ( 0.3333333 0.3333333 0.3333333 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 3) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 4) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(22) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(22) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
3 1 8 T F
|
|
3 2 19 T F
|
|
3 3 22 T F
|
|
3 4 23 T F
|
|
3 5 32 T F
|
|
3 6 39 T F
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
61.60144 61.60144 109.66148 139.04881 139.04881 155.07313
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
q( 5 ) = ( -0.3333333 0.3333333 0.3333333 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 3) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 4) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(22) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(22) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
4 1 9 T T
|
|
4 2 16 T T
|
|
4 3 26 T T
|
|
4 4 37 T T
|
|
4 5 41 T T
|
|
4 6 48 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
61.60144 61.60144 109.66148 139.04881 139.04881 155.07313
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
q( 6 ) = ( 0.3333333 -0.3333333 0.3333333 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 3) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 4) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(22) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(22) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
5 1 10 T T
|
|
5 2 13 T T
|
|
5 3 25 T T
|
|
5 4 34 T T
|
|
5 5 44 T T
|
|
5 6 46 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
61.60144 61.60144 109.66148 139.04881 139.04881 155.07313
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
q( 7 ) = ( -0.3333333 -0.3333333 -0.3333333 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 3) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 4) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(22) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(22) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
6 1 11 T T
|
|
6 2 12 T T
|
|
6 3 15 T T
|
|
6 4 33 T T
|
|
6 5 43 T T
|
|
6 6 47 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
61.60144 61.60144 109.66148 139.04881 139.04881 155.07313
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
q( 8 ) = ( 0.3333333 -0.3333333 -0.3333333 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 3) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 4) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(22) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(22) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
7 1 17 T F
|
|
7 2 20 T F
|
|
7 3 24 T F
|
|
7 4 30 T F
|
|
7 5 35 T F
|
|
7 6 40 T F
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
61.60144 61.60144 109.66148 139.04881 139.04881 155.07313
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
q( 9 ) = ( -0.3333333 -0.3333333 0.3333333 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 3) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 4) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 7) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(22) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(22) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(27) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
8 1 18 T F
|
|
8 2 21 T F
|
|
8 3 29 T F
|
|
8 4 31 T F
|
|
8 5 36 T F
|
|
8 6 38 T F
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
61.60144 61.60144 109.66148 139.04881 139.04881 155.07313
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
496.84913 496.84913 884.47951 1121.50426 1121.50426 1250.74913
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 3
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 8
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.666666667 0.000000000
|
|
2 -0.666666667 0.000000000 0.000000000
|
|
3 0.000000000 -0.666666667 0.000000000
|
|
4 0.000000000 0.000000000 0.666666667
|
|
5 0.000000000 0.000000000 -0.666666667
|
|
6 0.666666667 0.000000000 0.000000000
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
|
|
q( 10 ) = ( 0.0000000 0.6666667 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 4) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
1 1 1 T F
|
|
1 2 2 T F
|
|
1 3 3 T T
|
|
1 4 4 T F
|
|
1 5 5 T T
|
|
1 6 6 T F
|
|
1 7 7 T T
|
|
1 8 8 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
83.55714 83.55714 118.21588 143.70181 143.70181 163.27119
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
q( 11 ) = ( -0.6666667 0.0000000 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 4) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
2 1 9 T F
|
|
2 2 18 T F
|
|
2 3 27 T F
|
|
2 4 31 T F
|
|
2 5 33 T T
|
|
2 6 37 T T
|
|
2 7 41 T T
|
|
2 8 43 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
83.55714 83.55714 118.21588 143.70181 143.70181 163.27119
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
q( 12 ) = ( 0.0000000 -0.6666667 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 4) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
3 1 10 T T
|
|
3 2 11 T T
|
|
3 3 12 T T
|
|
3 4 20 T F
|
|
3 5 25 T T
|
|
3 6 29 T F
|
|
3 7 35 T F
|
|
3 8 36 T F
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
83.55714 83.55714 118.21588 143.70181 143.70181 163.27119
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
q( 13 ) = ( 0.0000000 0.0000000 0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 4) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
4 1 13 T T
|
|
4 2 16 T T
|
|
4 3 21 T F
|
|
4 4 23 T F
|
|
4 5 38 T F
|
|
4 6 39 T F
|
|
4 7 46 T T
|
|
4 8 48 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
83.55714 83.55714 118.21588 143.70181 143.70181 163.27119
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
q( 14 ) = ( 0.0000000 0.0000000 -0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 4) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
5 1 14 T T
|
|
5 2 15 T T
|
|
5 3 22 T F
|
|
5 4 24 T F
|
|
5 5 26 T F
|
|
5 6 40 T F
|
|
5 7 45 T T
|
|
5 8 47 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
83.55714 83.55714 118.21588 143.70181 143.70181 163.27119
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
q( 15 ) = ( 0.6666667 0.0000000 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 3) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 4) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 4) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
6 1 17 T F
|
|
6 2 19 T F
|
|
6 3 28 T T
|
|
6 4 30 T F
|
|
6 5 32 T F
|
|
6 6 34 T T
|
|
6 7 42 T T
|
|
6 8 44 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
83.55714 83.55714 118.21588 143.70181 143.70181 163.27119
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
673.93376 673.93376 953.47535 1159.03326 1159.03326 1316.87093
|
|
|
|
|
|
===================================================================
|
|
irreducible q point # 4
|
|
===================================================================
|
|
|
|
Symmetries of small group of q: 4
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.666666667 0.000000000 0.666666667
|
|
2 0.666666667 0.000000000 -0.666666667
|
|
3 -0.666666667 0.000000000 -0.666666667
|
|
4 -0.666666667 0.000000000 0.666666667
|
|
5 0.000000000 -0.666666667 0.666666667
|
|
6 -0.666666667 0.666666667 0.000000000
|
|
7 -0.666666667 -0.666666667 0.000000000
|
|
8 0.666666667 0.666666667 0.000000000
|
|
9 0.666666667 -0.666666667 0.000000000
|
|
10 0.000000000 0.666666667 0.666666667
|
|
11 0.000000000 0.666666667 -0.666666667
|
|
12 0.000000000 -0.666666667 -0.666666667
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the current q in the star (cm^-1)
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
|
|
q( 16 ) = ( 0.6666667 0.0000000 0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
1 1 1 T F
|
|
1 2 2 T F
|
|
1 3 3 T T
|
|
1 4 4 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 17 ) = ( 0.6666667 0.0000000 -0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
2 1 5 T T
|
|
2 2 7 T T
|
|
2 3 29 T F
|
|
2 4 36 T F
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 18 ) = ( -0.6666667 0.0000000 -0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
3 1 6 T F
|
|
3 2 10 T T
|
|
3 3 12 T F
|
|
3 4 25 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 19 ) = ( -0.6666667 0.0000000 0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
4 1 8 T T
|
|
4 2 11 T T
|
|
4 3 20 T F
|
|
4 4 35 T F
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 20 ) = ( 0.0000000 -0.6666667 0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
5 1 9 T F
|
|
5 2 27 T F
|
|
5 3 28 T T
|
|
5 4 42 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 21 ) = ( -0.6666667 0.6666667 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
6 1 13 T T
|
|
6 2 24 T F
|
|
6 3 40 T F
|
|
6 4 46 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 22 ) = ( -0.6666667 -0.6666667 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
7 1 14 T T
|
|
7 2 23 T F
|
|
7 3 39 T F
|
|
7 4 45 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 23 ) = ( 0.6666667 0.6666667 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
8 1 15 T T
|
|
8 2 21 T F
|
|
8 3 38 T F
|
|
8 4 47 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 24 ) = ( 0.6666667 -0.6666667 0.0000000 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
9 1 16 T T
|
|
9 2 22 T F
|
|
9 3 26 T F
|
|
9 4 48 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 25 ) = ( 0.0000000 0.6666667 0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
10 1 17 T F
|
|
10 2 30 T F
|
|
10 3 33 T T
|
|
10 4 43 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 26 ) = ( 0.0000000 0.6666667 -0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
11 1 18 T F
|
|
11 2 31 T F
|
|
11 3 34 T T
|
|
11 4 44 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
q( 27 ) = ( -0.0000000 -0.6666667 -0.6666667 )
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 3) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 4) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 5 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s( 8) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(12) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(22) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(26) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(26) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(27) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(27) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(28) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(29) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(29) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(33) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 34 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(34) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(37) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
iq, i, isym, nog, non_symmorphic
|
|
12 1 19 T F
|
|
12 2 32 T F
|
|
12 3 37 T T
|
|
12 4 41 T T
|
|
Frequencies of the matrix for the first q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
Frequencies of the matrix for the first q in the star (meV)
|
|
90.71755 122.54136 122.99209 134.84866 139.28050 154.85282
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
Frequencies of the matrix for the current q in the star (cm^{-1})
|
|
731.68640 988.36275 991.99807 1087.62778 1123.37299 1248.97221
|
|
|
|
Writing epmatq on .epb files
|
|
|
|
|
|
The .epb files have been correctly written
|
|
|
|
Use zone-centred Wigner-Seitz cells
|
|
Number of WS vectors for electrons 43
|
|
Number of WS vectors for phonons 43
|
|
Number of WS vectors for electron-phonon 43
|
|
Maximum number of cores for efficient parallelization 258
|
|
Results may improve by using use_ws == .TRUE.
|
|
|
|
Inside velocity step 1
|
|
|
|
|
|
Velocity matrix elements calculated
|
|
|
|
|
|
Bloch2wane: 1 / 27
|
|
Bloch2wane: 2 / 27
|
|
Bloch2wane: 3 / 27
|
|
Bloch2wane: 4 / 27
|
|
Bloch2wane: 5 / 27
|
|
Bloch2wane: 6 / 27
|
|
Bloch2wane: 7 / 27
|
|
Bloch2wane: 8 / 27
|
|
Bloch2wane: 9 / 27
|
|
Bloch2wane: 10 / 27
|
|
Bloch2wane: 11 / 27
|
|
Bloch2wane: 12 / 27
|
|
Bloch2wane: 13 / 27
|
|
Bloch2wane: 14 / 27
|
|
Bloch2wane: 15 / 27
|
|
Bloch2wane: 16 / 27
|
|
Bloch2wane: 17 / 27
|
|
Bloch2wane: 18 / 27
|
|
Bloch2wane: 19 / 27
|
|
Bloch2wane: 20 / 27
|
|
Bloch2wane: 21 / 27
|
|
Bloch2wane: 22 / 27
|
|
Bloch2wane: 23 / 27
|
|
Bloch2wane: 24 / 27
|
|
Bloch2wane: 25 / 27
|
|
Bloch2wane: 26 / 27
|
|
Bloch2wane: 27 / 27
|
|
|
|
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 68Mb
|
|
VmPeak = 3770Mb
|
|
===================================================================
|
|
|
|
Using uniform q-mesh: 6 6 6
|
|
Size of q point mesh for interpolation: 216
|
|
Using uniform k-mesh: 6 6 6
|
|
Size of k point mesh for interpolation: 432
|
|
Max number of k points per pool: 108
|
|
|
|
Fermi energy coarse grid = 14.009579 eV
|
|
|
|
Fermi energy is calculated from the fine k-mesh: Ef = 13.576268 eV
|
|
|
|
Warning: check if difference with Fermi level fine grid makes sense
|
|
|
|
===================================================================
|
|
|
|
ibndmin = 1 ebndmin = -1.003 eV
|
|
ibndmax = 4 ebndmax = 13.891 eV
|
|
|
|
|
|
Number of ep-matrix elements per pool : 5184 ~= 40.50 Kb (@ 8 bytes/ DP)
|
|
|
|
A selecq.fmt file was found but re-created because selecqread == .FALSE.
|
|
Number selected, total 100 100
|
|
Number selected, total 200 200
|
|
We only need to compute 216 q-points
|
|
|
|
|
|
===================================================================
|
|
Electron (Imaginary) Self-Energy in the Migdal Approximation
|
|
===================================================================
|
|
|
|
|
|
Fermi Surface thickness = 15.000000 eV
|
|
|
|
Golden Rule strictly enforced with T = 0.025852 eV
|
|
Gaussian Broadening: 1.000000 eV, ngauss= 1
|
|
|
|
Progression iq (fine) = 100/ 216
|
|
Progression iq (fine) = 200/ 216
|
|
Average over degenerate eigenstates is performed
|
|
Temperature: 300.000K
|
|
WARNING: only the eigenstates within the Fermi window are meaningful
|
|
|
|
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -21.5330 eV Re[Sigma]= -64.672654 meV Im[Sigma]= 6.811957 meV Z= 0.993360 lam= 0.006685
|
|
E( 2 )= 0.3145 eV Re[Sigma]= 144.079282 meV Im[Sigma]= 42.024340 meV Z= 0.982766 lam= 0.017536
|
|
E( 3 )= 0.3145 eV Re[Sigma]= 144.079282 meV Im[Sigma]= 42.024340 meV Z= 0.982766 lam= 0.017536
|
|
E( 4 )= 0.3145 eV Re[Sigma]= 144.079282 meV Im[Sigma]= 42.024340 meV Z= 0.982766 lam= 0.017536
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 2 coord.: 0.0000000 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522711 meV Im[Sigma]= 15.299121 meV Z= 0.997611 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317216 meV Im[Sigma]= 184.015226 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.605948 meV Im[Sigma]= 76.854507 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.605948 meV Im[Sigma]= 76.854507 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 3 coord.: 0.0000000 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337892 meV Im[Sigma]= 40.533388 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643039 meV Im[Sigma]= 49.627496 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623413 meV Im[Sigma]= 145.976273 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623413 meV Im[Sigma]= 145.976273 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 4 coord.: 0.0000000 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.6077 eV Re[Sigma]= -40.964988 meV Im[Sigma]= 59.573009 meV Z= 1.004764 lam= -0.004742
|
|
E( 2 )= -14.0678 eV Re[Sigma]= -10.055370 meV Im[Sigma]= 62.457851 meV Z= 1.003648 lam= -0.003634
|
|
E( 3 )= -2.9614 eV Re[Sigma]= 54.147740 meV Im[Sigma]= 173.017430 meV Z= 1.045793 lam= -0.043788
|
|
E( 4 )= -2.9614 eV Re[Sigma]= 54.147740 meV Im[Sigma]= 173.017430 meV Z= 1.045793 lam= -0.043788
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 5 coord.: 0.0000000 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337792 meV Im[Sigma]= 40.533428 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643090 meV Im[Sigma]= 49.627509 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623407 meV Im[Sigma]= 145.976139 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623407 meV Im[Sigma]= 145.976139 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 6 coord.: 0.0000000 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522699 meV Im[Sigma]= 15.299169 meV Z= 0.997612 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317236 meV Im[Sigma]= 184.015667 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.605893 meV Im[Sigma]= 76.854465 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.605893 meV Im[Sigma]= 76.854465 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 7 coord.: 0.0000000 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.484705 meV Im[Sigma]= 15.407085 meV Z= 0.997690 lam= 0.002315
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 90.770699 meV Im[Sigma]= 187.313862 meV Z= 1.047554 lam= -0.045395
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 131.286096 meV Im[Sigma]= 74.632047 meV Z= 1.001742 lam= -0.001739
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 131.286096 meV Im[Sigma]= 74.632047 meV Z= 1.001742 lam= -0.001739
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 8 coord.: 0.0000000 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353703 meV Im[Sigma]= 17.272073 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918782 meV Im[Sigma]= 132.881462 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246051 meV Im[Sigma]= 113.309550 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246051 meV Im[Sigma]= 113.309550 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 9 coord.: 0.0000000 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005305 meV Im[Sigma]= 43.008505 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.492976 meV Im[Sigma]= 103.624234 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956930 meV Im[Sigma]= 163.845976 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524573 meV Im[Sigma]= 170.823613 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 10 coord.: 0.0000000 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.222959 meV Im[Sigma]= 63.285417 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336980 meV Im[Sigma]= 65.620719 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103936 meV Im[Sigma]= 135.508119 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247044 meV Im[Sigma]= 140.527190 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 11 coord.: 0.0000000 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565199 meV Im[Sigma]= 68.248080 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255564 meV Im[Sigma]= 57.760473 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487846 meV Im[Sigma]= 121.320281 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741127 meV Im[Sigma]= 161.647730 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 12 coord.: 0.0000000 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.083960 meV Im[Sigma]= 34.876416 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541114 meV Im[Sigma]= 135.932540 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612001 meV Im[Sigma]= 170.382701 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.503010 meV Im[Sigma]= 85.833958 meV Z= 1.005284 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 13 coord.: 0.0000000 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.579817 meV Im[Sigma]= 40.552898 meV Z= 1.002291 lam= -0.002286
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -14.127169 meV Im[Sigma]= 49.377489 meV Z= 0.997140 lam= 0.002868
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 95.272224 meV Im[Sigma]= 142.849158 meV Z= 1.021382 lam= -0.020935
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 95.272224 meV Im[Sigma]= 142.849158 meV Z= 1.021382 lam= -0.020935
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 14 coord.: 0.0000000 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103585 meV Im[Sigma]= 43.282928 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692468 meV Im[Sigma]= 102.512519 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488172 meV Im[Sigma]= 163.652564 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229542 meV Im[Sigma]= 166.719625 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 15 coord.: 0.0000000 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.928975 meV Im[Sigma]= 42.126814 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655725 meV Im[Sigma]= 108.547785 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860154 meV Im[Sigma]= 106.352644 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860154 meV Im[Sigma]= 106.352644 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 16 coord.: 0.0000000 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507235 meV Im[Sigma]= 56.052858 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769476 meV Im[Sigma]= 57.167918 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406427 meV Im[Sigma]= 84.736495 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762714 meV Im[Sigma]= 78.309351 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 17 coord.: 0.0000000 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525235 meV Im[Sigma]= 60.328265 meV Z= 1.003539 lam= -0.003527
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928319 meV Im[Sigma]= 64.847298 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042309 meV Im[Sigma]= 40.766771 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675331 meV Im[Sigma]= 121.275827 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 18 coord.: 0.0000000 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.635971 meV Im[Sigma]= 68.663529 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174067 meV Im[Sigma]= 57.646291 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807841 meV Im[Sigma]= 119.640284 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840255 meV Im[Sigma]= 161.383397 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 19 coord.: 0.0000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.6077 eV Re[Sigma]= -40.453969 meV Im[Sigma]= 58.936729 meV Z= 1.004205 lam= -0.004187
|
|
E( 2 )= -14.0678 eV Re[Sigma]= -10.779307 meV Im[Sigma]= 63.222631 meV Z= 1.004142 lam= -0.004125
|
|
E( 3 )= -2.9614 eV Re[Sigma]= 53.176134 meV Im[Sigma]= 169.694372 meV Z= 1.045157 lam= -0.043206
|
|
E( 4 )= -2.9614 eV Re[Sigma]= 53.176134 meV Im[Sigma]= 169.694372 meV Z= 1.045157 lam= -0.043206
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 20 coord.: 0.0000000 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865678 meV Im[Sigma]= 63.143838 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545094 meV Im[Sigma]= 65.716800 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060178 meV Im[Sigma]= 133.532493 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408333 meV Im[Sigma]= 139.503407 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 21 coord.: 0.0000000 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220657 meV Im[Sigma]= 56.066949 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333163 meV Im[Sigma]= 57.067506 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004873 meV Im[Sigma]= 83.964034 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796066 meV Im[Sigma]= 78.111861 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 22 coord.: 0.0000000 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.8708 eV Re[Sigma]= -28.997304 meV Im[Sigma]= 63.141156 meV Z= 1.000478 lam= -0.000478
|
|
E( 2 )= -11.9934 eV Re[Sigma]= -20.805289 meV Im[Sigma]= 78.314587 meV Z= 1.012449 lam= -0.012296
|
|
E( 3 )= -6.9896 eV Re[Sigma]= -4.186625 meV Im[Sigma]= 70.001001 meV Z= 1.014673 lam= -0.014460
|
|
E( 4 )= -6.9896 eV Re[Sigma]= -4.186625 meV Im[Sigma]= 70.001001 meV Z= 1.014673 lam= -0.014460
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 23 coord.: 0.0000000 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220662 meV Im[Sigma]= 56.067083 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333131 meV Im[Sigma]= 57.067425 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004837 meV Im[Sigma]= 83.964188 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796057 meV Im[Sigma]= 78.111898 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 24 coord.: 0.0000000 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865699 meV Im[Sigma]= 63.143755 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545007 meV Im[Sigma]= 65.716858 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060136 meV Im[Sigma]= 133.532501 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408390 meV Im[Sigma]= 139.503257 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 25 coord.: 0.0000000 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.579766 meV Im[Sigma]= 40.552904 meV Z= 1.002291 lam= -0.002286
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -14.127111 meV Im[Sigma]= 49.377505 meV Z= 0.997140 lam= 0.002868
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 95.272215 meV Im[Sigma]= 142.848937 meV Z= 1.021382 lam= -0.020935
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 95.272215 meV Im[Sigma]= 142.848937 meV Z= 1.021382 lam= -0.020935
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 26 coord.: 0.0000000 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.635966 meV Im[Sigma]= 68.663431 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.173985 meV Im[Sigma]= 57.646231 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807880 meV Im[Sigma]= 119.640165 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840324 meV Im[Sigma]= 161.383297 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 27 coord.: 0.0000000 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525225 meV Im[Sigma]= 60.328220 meV Z= 1.003539 lam= -0.003526
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928372 meV Im[Sigma]= 64.847294 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042296 meV Im[Sigma]= 40.766749 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675364 meV Im[Sigma]= 121.275828 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 28 coord.: 0.0000000 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507231 meV Im[Sigma]= 56.052787 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769492 meV Im[Sigma]= 57.167966 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406407 meV Im[Sigma]= 84.736382 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762741 meV Im[Sigma]= 78.309383 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 29 coord.: 0.0000000 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.928970 meV Im[Sigma]= 42.126837 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655743 meV Im[Sigma]= 108.547716 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860183 meV Im[Sigma]= 106.352595 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860183 meV Im[Sigma]= 106.352595 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 30 coord.: 0.0000000 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103597 meV Im[Sigma]= 43.282909 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692437 meV Im[Sigma]= 102.512625 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488098 meV Im[Sigma]= 163.652336 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229648 meV Im[Sigma]= 166.719453 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 31 coord.: 0.0000000 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.484728 meV Im[Sigma]= 15.407015 meV Z= 0.997690 lam= 0.002315
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 90.770741 meV Im[Sigma]= 187.313645 meV Z= 1.047553 lam= -0.045395
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 131.286009 meV Im[Sigma]= 74.632028 meV Z= 1.001742 lam= -0.001739
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 131.286009 meV Im[Sigma]= 74.632028 meV Z= 1.001742 lam= -0.001739
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 32 coord.: 0.0000000 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084015 meV Im[Sigma]= 34.876449 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.540993 meV Im[Sigma]= 135.932368 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612034 meV Im[Sigma]= 170.382624 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.502964 meV Im[Sigma]= 85.833970 meV Z= 1.005284 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 33 coord.: 0.0000000 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565196 meV Im[Sigma]= 68.248141 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255544 meV Im[Sigma]= 57.760429 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487832 meV Im[Sigma]= 121.320327 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741080 meV Im[Sigma]= 161.647678 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 34 coord.: 0.0000000 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.222896 meV Im[Sigma]= 63.285315 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336958 meV Im[Sigma]= 65.620675 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103936 meV Im[Sigma]= 135.508296 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247066 meV Im[Sigma]= 140.527074 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 35 coord.: 0.0000000 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005235 meV Im[Sigma]= 43.008664 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493096 meV Im[Sigma]= 103.624146 meV Z= 1.018620 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956873 meV Im[Sigma]= 163.845831 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524733 meV Im[Sigma]= 170.823493 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 36 coord.: 0.0000000 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353738 meV Im[Sigma]= 17.272030 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918743 meV Im[Sigma]= 132.881395 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246039 meV Im[Sigma]= 113.309534 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246039 meV Im[Sigma]= 113.309534 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 37 coord.: 0.1666667 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522711 meV Im[Sigma]= 15.299121 meV Z= 0.997611 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317212 meV Im[Sigma]= 184.015211 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.605954 meV Im[Sigma]= 76.854513 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.605954 meV Im[Sigma]= 76.854513 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 38 coord.: 0.1666667 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353739 meV Im[Sigma]= 17.272031 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918738 meV Im[Sigma]= 132.881385 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246039 meV Im[Sigma]= 113.309530 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246039 meV Im[Sigma]= 113.309530 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 39 coord.: 0.1666667 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014063 meV Im[Sigma]= 43.223152 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958220 meV Im[Sigma]= 102.188672 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271889 meV Im[Sigma]= 167.530655 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473569 meV Im[Sigma]= 167.235204 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 40 coord.: 0.1666667 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205821 meV Im[Sigma]= 62.539760 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484193 meV Im[Sigma]= 65.234484 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755343 meV Im[Sigma]= 134.098683 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528750 meV Im[Sigma]= 142.415380 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 41 coord.: 0.1666667 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622020 meV Im[Sigma]= 68.210112 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103287 meV Im[Sigma]= 57.852803 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340412 meV Im[Sigma]= 120.236537 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264126 meV Im[Sigma]= 163.895551 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 42 coord.: 0.1666667 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034567 meV Im[Sigma]= 34.912211 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131621 meV Im[Sigma]= 135.236255 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454201 meV Im[Sigma]= 173.777703 meV Z= 1.035223 lam= -0.034024
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887543 meV Im[Sigma]= 86.616773 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 43 coord.: 0.1666667 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353701 meV Im[Sigma]= 17.272072 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918786 meV Im[Sigma]= 132.881468 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246043 meV Im[Sigma]= 113.309540 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246043 meV Im[Sigma]= 113.309540 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 44 coord.: 0.1666667 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522700 meV Im[Sigma]= 15.299169 meV Z= 0.997612 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317241 meV Im[Sigma]= 184.015677 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.605882 meV Im[Sigma]= 76.854454 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.605882 meV Im[Sigma]= 76.854454 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 45 coord.: 0.1666667 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034570 meV Im[Sigma]= 34.912211 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131623 meV Im[Sigma]= 135.236265 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454203 meV Im[Sigma]= 173.777698 meV Z= 1.035223 lam= -0.034024
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887528 meV Im[Sigma]= 86.616756 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 46 coord.: 0.1666667 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622081 meV Im[Sigma]= 68.210210 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103323 meV Im[Sigma]= 57.852826 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340397 meV Im[Sigma]= 120.236499 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264084 meV Im[Sigma]= 163.895592 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 47 coord.: 0.1666667 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205813 meV Im[Sigma]= 62.539620 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484171 meV Im[Sigma]= 65.234611 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755349 meV Im[Sigma]= 134.098692 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528731 meV Im[Sigma]= 142.415289 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 48 coord.: 0.1666667 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014032 meV Im[Sigma]= 43.223075 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958313 meV Im[Sigma]= 102.188756 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271852 meV Im[Sigma]= 167.530534 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473651 meV Im[Sigma]= 167.235128 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 49 coord.: 0.1666667 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103582 meV Im[Sigma]= 43.282926 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692468 meV Im[Sigma]= 102.512510 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488170 meV Im[Sigma]= 163.652550 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229538 meV Im[Sigma]= 166.719600 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 50 coord.: 0.1666667 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.083961 meV Im[Sigma]= 34.876417 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541114 meV Im[Sigma]= 135.932552 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612003 meV Im[Sigma]= 170.382696 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.502992 meV Im[Sigma]= 85.833943 meV Z= 1.005284 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 51 coord.: 0.1666667 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014035 meV Im[Sigma]= 43.223078 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958317 meV Im[Sigma]= 102.188776 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271852 meV Im[Sigma]= 167.530550 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473643 meV Im[Sigma]= 167.235101 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 52 coord.: 0.1666667 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836126 meV Im[Sigma]= 72.504925 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613446 meV Im[Sigma]= 50.529926 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879591 meV Im[Sigma]= 87.562970 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626070 meV Im[Sigma]= 143.146727 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 53 coord.: 0.1666667 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865603 meV Im[Sigma]= 61.528860 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501816 meV Im[Sigma]= 67.452513 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378260 meV Im[Sigma]= 76.057060 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810828 meV Im[Sigma]= 109.182623 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 54 coord.: 0.1666667 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721347 meV Im[Sigma]= 72.550037 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814278 meV Im[Sigma]= 49.833494 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489421 meV Im[Sigma]= 87.637851 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725196 meV Im[Sigma]= 142.113756 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 55 coord.: 0.1666667 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865675 meV Im[Sigma]= 63.143840 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545098 meV Im[Sigma]= 65.716795 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060179 meV Im[Sigma]= 133.532489 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408332 meV Im[Sigma]= 139.503398 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 56 coord.: 0.1666667 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.635971 meV Im[Sigma]= 68.663527 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174067 meV Im[Sigma]= 57.646292 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807842 meV Im[Sigma]= 119.640281 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840251 meV Im[Sigma]= 161.383390 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 57 coord.: 0.1666667 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721349 meV Im[Sigma]= 72.550041 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814281 meV Im[Sigma]= 49.833500 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489419 meV Im[Sigma]= 87.637858 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725190 meV Im[Sigma]= 142.113749 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 58 coord.: 0.1666667 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305745 meV Im[Sigma]= 56.075839 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714485 meV Im[Sigma]= 56.832924 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546310 meV Im[Sigma]= 82.756042 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241590 meV Im[Sigma]= 80.025217 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 59 coord.: 0.1666667 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871142 meV Im[Sigma]= 79.955062 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492596 meV Im[Sigma]= 75.574438 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339346 meV Im[Sigma]= 41.486574 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462617 meV Im[Sigma]= 78.067430 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 60 coord.: 0.1666667 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541190 meV Im[Sigma]= 61.499986 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454910 meV Im[Sigma]= 66.905538 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849567 meV Im[Sigma]= 76.189065 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263535 meV Im[Sigma]= 108.409020 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 61 coord.: 0.1666667 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.635968 meV Im[Sigma]= 68.663430 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.173986 meV Im[Sigma]= 57.646234 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807879 meV Im[Sigma]= 119.640167 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840325 meV Im[Sigma]= 161.383300 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 62 coord.: 0.1666667 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865702 meV Im[Sigma]= 63.143753 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545004 meV Im[Sigma]= 65.716859 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060136 meV Im[Sigma]= 133.532504 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408389 meV Im[Sigma]= 139.503258 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 63 coord.: 0.1666667 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541190 meV Im[Sigma]= 61.499986 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454906 meV Im[Sigma]= 66.905538 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849566 meV Im[Sigma]= 76.189066 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263536 meV Im[Sigma]= 108.409023 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 64 coord.: 0.1666667 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871179 meV Im[Sigma]= 79.955101 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492632 meV Im[Sigma]= 75.574459 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339319 meV Im[Sigma]= 41.486584 meV Z= 0.992729 lam= 0.007324
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462630 meV Im[Sigma]= 78.067326 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 65 coord.: 0.1666667 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305748 meV Im[Sigma]= 56.075861 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714473 meV Im[Sigma]= 56.832867 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546320 meV Im[Sigma]= 82.755984 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241574 meV Im[Sigma]= 80.025262 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 66 coord.: 0.1666667 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721346 meV Im[Sigma]= 72.550095 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814238 meV Im[Sigma]= 49.833427 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489398 meV Im[Sigma]= 87.637882 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725259 meV Im[Sigma]= 142.113712 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 67 coord.: 0.1666667 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084017 meV Im[Sigma]= 34.876449 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.540995 meV Im[Sigma]= 135.932367 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612033 meV Im[Sigma]= 170.382618 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.502970 meV Im[Sigma]= 85.833979 meV Z= 1.005284 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 68 coord.: 0.1666667 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103598 meV Im[Sigma]= 43.282909 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692436 meV Im[Sigma]= 102.512625 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488097 meV Im[Sigma]= 163.652335 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229654 meV Im[Sigma]= 166.719463 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 69 coord.: 0.1666667 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721344 meV Im[Sigma]= 72.550096 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814238 meV Im[Sigma]= 49.833424 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489399 meV Im[Sigma]= 87.637894 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725256 meV Im[Sigma]= 142.113705 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 70 coord.: 0.1666667 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865574 meV Im[Sigma]= 61.528910 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501820 meV Im[Sigma]= 67.452397 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378313 meV Im[Sigma]= 76.057003 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810855 meV Im[Sigma]= 109.182680 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 71 coord.: 0.1666667 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836106 meV Im[Sigma]= 72.504963 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613439 meV Im[Sigma]= 50.529910 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879584 meV Im[Sigma]= 87.562901 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626078 meV Im[Sigma]= 143.146783 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 72 coord.: 0.1666667 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014063 meV Im[Sigma]= 43.223151 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958220 meV Im[Sigma]= 102.188664 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271884 meV Im[Sigma]= 167.530657 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473576 meV Im[Sigma]= 167.235222 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 73 coord.: 0.3333333 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337891 meV Im[Sigma]= 40.533388 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643039 meV Im[Sigma]= 49.627495 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623415 meV Im[Sigma]= 145.976283 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623415 meV Im[Sigma]= 145.976283 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 74 coord.: 0.3333333 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014064 meV Im[Sigma]= 43.223153 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958218 meV Im[Sigma]= 102.188670 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271889 meV Im[Sigma]= 167.530661 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473571 meV Im[Sigma]= 167.235219 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 75 coord.: 0.3333333 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.928970 meV Im[Sigma]= 42.126838 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655742 meV Im[Sigma]= 108.547711 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860185 meV Im[Sigma]= 106.352595 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860185 meV Im[Sigma]= 106.352595 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 76 coord.: 0.3333333 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305747 meV Im[Sigma]= 56.075861 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714470 meV Im[Sigma]= 56.832865 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546321 meV Im[Sigma]= 82.755980 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241571 meV Im[Sigma]= 80.025265 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 77 coord.: 0.3333333 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580413 meV Im[Sigma]= 60.621287 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301401 meV Im[Sigma]= 65.093959 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604442 meV Im[Sigma]= 39.545422 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355386 meV Im[Sigma]= 124.563521 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 78 coord.: 0.3333333 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622078 meV Im[Sigma]= 68.210206 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103322 meV Im[Sigma]= 57.852825 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340393 meV Im[Sigma]= 120.236492 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264086 meV Im[Sigma]= 163.895604 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 79 coord.: 0.3333333 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005302 meV Im[Sigma]= 43.008502 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.492973 meV Im[Sigma]= 103.624231 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956925 meV Im[Sigma]= 163.845966 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524576 meV Im[Sigma]= 170.823626 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 80 coord.: 0.3333333 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034568 meV Im[Sigma]= 34.912210 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131619 meV Im[Sigma]= 135.236263 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454200 meV Im[Sigma]= 173.777693 meV Z= 1.035223 lam= -0.034024
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887536 meV Im[Sigma]= 86.616766 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 81 coord.: 0.3333333 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005236 meV Im[Sigma]= 43.008665 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493095 meV Im[Sigma]= 103.624144 meV Z= 1.018620 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956873 meV Im[Sigma]= 163.845820 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524732 meV Im[Sigma]= 170.823475 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 82 coord.: 0.3333333 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836109 meV Im[Sigma]= 72.504965 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613439 meV Im[Sigma]= 50.529909 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879581 meV Im[Sigma]= 87.562902 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626078 meV Im[Sigma]= 143.146781 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 83 coord.: 0.3333333 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809279 meV Im[Sigma]= 61.803765 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747661 meV Im[Sigma]= 66.398991 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527581 meV Im[Sigma]= 76.767393 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744199 meV Im[Sigma]= 111.081723 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 84 coord.: 0.3333333 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836122 meV Im[Sigma]= 72.504920 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613443 meV Im[Sigma]= 50.529920 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879589 meV Im[Sigma]= 87.562965 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626072 meV Im[Sigma]= 143.146730 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 85 coord.: 0.3333333 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.928970 meV Im[Sigma]= 42.126810 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655725 meV Im[Sigma]= 108.547779 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860159 meV Im[Sigma]= 106.352628 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860159 meV Im[Sigma]= 106.352628 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 86 coord.: 0.3333333 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014033 meV Im[Sigma]= 43.223076 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958314 meV Im[Sigma]= 102.188762 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271850 meV Im[Sigma]= 167.530526 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473644 meV Im[Sigma]= 167.235105 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 87 coord.: 0.3333333 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337792 meV Im[Sigma]= 40.533428 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643094 meV Im[Sigma]= 49.627512 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623400 meV Im[Sigma]= 145.976123 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623400 meV Im[Sigma]= 145.976123 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 88 coord.: 0.3333333 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622023 meV Im[Sigma]= 68.210116 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103292 meV Im[Sigma]= 57.852805 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340412 meV Im[Sigma]= 120.236532 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264119 meV Im[Sigma]= 163.895542 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 89 coord.: 0.3333333 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580416 meV Im[Sigma]= 60.621287 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301402 meV Im[Sigma]= 65.093960 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604445 meV Im[Sigma]= 39.545424 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355384 meV Im[Sigma]= 124.563522 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 90 coord.: 0.3333333 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305742 meV Im[Sigma]= 56.075838 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714481 meV Im[Sigma]= 56.832917 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546309 meV Im[Sigma]= 82.756043 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241588 meV Im[Sigma]= 80.025212 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 91 coord.: 0.3333333 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220653 meV Im[Sigma]= 56.066949 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333162 meV Im[Sigma]= 57.067503 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004868 meV Im[Sigma]= 83.964020 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796062 meV Im[Sigma]= 78.111853 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 92 coord.: 0.3333333 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721347 meV Im[Sigma]= 72.550034 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814281 meV Im[Sigma]= 49.833499 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489416 meV Im[Sigma]= 87.637836 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725188 meV Im[Sigma]= 142.113746 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 93 coord.: 0.3333333 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565199 meV Im[Sigma]= 68.248077 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255566 meV Im[Sigma]= 57.760479 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487848 meV Im[Sigma]= 121.320279 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741117 meV Im[Sigma]= 161.647705 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 94 coord.: 0.3333333 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205814 meV Im[Sigma]= 62.539623 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484176 meV Im[Sigma]= 65.234614 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755347 meV Im[Sigma]= 134.098680 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528731 meV Im[Sigma]= 142.415290 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 95 coord.: 0.3333333 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809285 meV Im[Sigma]= 61.803763 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747663 meV Im[Sigma]= 66.398996 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527581 meV Im[Sigma]= 76.767393 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744198 meV Im[Sigma]= 111.081719 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 96 coord.: 0.3333333 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871180 meV Im[Sigma]= 79.955103 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492632 meV Im[Sigma]= 75.574458 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339316 meV Im[Sigma]= 41.486581 meV Z= 0.992729 lam= 0.007324
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462628 meV Im[Sigma]= 78.067322 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 97 coord.: 0.3333333 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525225 meV Im[Sigma]= 60.328219 meV Z= 1.003539 lam= -0.003526
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928373 meV Im[Sigma]= 64.847295 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042299 meV Im[Sigma]= 40.766747 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675365 meV Im[Sigma]= 121.275828 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 98 coord.: 0.3333333 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541190 meV Im[Sigma]= 61.499983 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454906 meV Im[Sigma]= 66.905536 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849566 meV Im[Sigma]= 76.189065 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263533 meV Im[Sigma]= 108.409016 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 99 coord.: 0.3333333 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525236 meV Im[Sigma]= 60.328261 meV Z= 1.003539 lam= -0.003527
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928320 meV Im[Sigma]= 64.847299 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042311 meV Im[Sigma]= 40.766771 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675330 meV Im[Sigma]= 121.275827 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 100 coord.: 0.3333333 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865601 meV Im[Sigma]= 61.528863 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501818 meV Im[Sigma]= 67.452514 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378260 meV Im[Sigma]= 76.057060 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810826 meV Im[Sigma]= 109.182618 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 101 coord.: 0.3333333 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580419 meV Im[Sigma]= 60.621287 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301404 meV Im[Sigma]= 65.093960 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604446 meV Im[Sigma]= 39.545423 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355382 meV Im[Sigma]= 124.563519 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 102 coord.: 0.3333333 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865577 meV Im[Sigma]= 61.528911 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501824 meV Im[Sigma]= 67.452399 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378311 meV Im[Sigma]= 76.056998 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810853 meV Im[Sigma]= 109.182684 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 103 coord.: 0.3333333 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565197 meV Im[Sigma]= 68.248140 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255546 meV Im[Sigma]= 57.760428 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487828 meV Im[Sigma]= 121.320319 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741086 meV Im[Sigma]= 161.647690 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 104 coord.: 0.3333333 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721346 meV Im[Sigma]= 72.550096 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814240 meV Im[Sigma]= 49.833425 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489398 meV Im[Sigma]= 87.637884 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725258 meV Im[Sigma]= 142.113712 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 105 coord.: 0.3333333 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220662 meV Im[Sigma]= 56.067082 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333134 meV Im[Sigma]= 57.067421 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004836 meV Im[Sigma]= 83.964198 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796058 meV Im[Sigma]= 78.111898 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 106 coord.: 0.3333333 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871137 meV Im[Sigma]= 79.955056 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492596 meV Im[Sigma]= 75.574433 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339345 meV Im[Sigma]= 41.486573 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462616 meV Im[Sigma]= 78.067431 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 107 coord.: 0.3333333 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809280 meV Im[Sigma]= 61.803760 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747660 meV Im[Sigma]= 66.398993 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527580 meV Im[Sigma]= 76.767392 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744196 meV Im[Sigma]= 111.081717 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 108 coord.: 0.3333333 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205820 meV Im[Sigma]= 62.539760 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484195 meV Im[Sigma]= 65.234486 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755341 meV Im[Sigma]= 134.098686 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528744 meV Im[Sigma]= 142.415377 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 109 coord.: 0.5000000 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.6077 eV Re[Sigma]= -40.964987 meV Im[Sigma]= 59.573005 meV Z= 1.004764 lam= -0.004742
|
|
E( 2 )= -14.0678 eV Re[Sigma]= -10.055374 meV Im[Sigma]= 62.457846 meV Z= 1.003648 lam= -0.003634
|
|
E( 3 )= -2.9614 eV Re[Sigma]= 54.147736 meV Im[Sigma]= 173.017427 meV Z= 1.045793 lam= -0.043788
|
|
E( 4 )= -2.9614 eV Re[Sigma]= 54.147736 meV Im[Sigma]= 173.017427 meV Z= 1.045793 lam= -0.043788
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 110 coord.: 0.5000000 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205821 meV Im[Sigma]= 62.539759 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484197 meV Im[Sigma]= 65.234486 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755342 meV Im[Sigma]= 134.098684 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528744 meV Im[Sigma]= 142.415377 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 111 coord.: 0.5000000 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305748 meV Im[Sigma]= 56.075860 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714473 meV Im[Sigma]= 56.832868 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546320 meV Im[Sigma]= 82.755977 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241572 meV Im[Sigma]= 80.025265 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 112 coord.: 0.5000000 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.8708 eV Re[Sigma]= -28.997293 meV Im[Sigma]= 63.141153 meV Z= 1.000478 lam= -0.000478
|
|
E( 2 )= -11.9934 eV Re[Sigma]= -20.805292 meV Im[Sigma]= 78.314583 meV Z= 1.012449 lam= -0.012296
|
|
E( 3 )= -6.9896 eV Re[Sigma]= -4.186623 meV Im[Sigma]= 70.000997 meV Z= 1.014673 lam= -0.014460
|
|
E( 4 )= -6.9896 eV Re[Sigma]= -4.186623 meV Im[Sigma]= 70.000997 meV Z= 1.014673 lam= -0.014460
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 113 coord.: 0.5000000 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305741 meV Im[Sigma]= 56.075839 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714485 meV Im[Sigma]= 56.832918 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546309 meV Im[Sigma]= 82.756036 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241588 meV Im[Sigma]= 80.025217 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 114 coord.: 0.5000000 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205812 meV Im[Sigma]= 62.539624 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484175 meV Im[Sigma]= 65.234604 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755347 meV Im[Sigma]= 134.098689 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528730 meV Im[Sigma]= 142.415287 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 115 coord.: 0.5000000 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.222958 meV Im[Sigma]= 63.285411 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336981 meV Im[Sigma]= 65.620719 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103935 meV Im[Sigma]= 135.508115 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247040 meV Im[Sigma]= 140.527181 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 116 coord.: 0.5000000 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622079 meV Im[Sigma]= 68.210207 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103324 meV Im[Sigma]= 57.852827 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340395 meV Im[Sigma]= 120.236491 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264085 meV Im[Sigma]= 163.895602 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 117 coord.: 0.5000000 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836109 meV Im[Sigma]= 72.504962 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613439 meV Im[Sigma]= 50.529911 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879583 meV Im[Sigma]= 87.562904 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626076 meV Im[Sigma]= 143.146779 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 118 coord.: 0.5000000 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507230 meV Im[Sigma]= 56.052787 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769489 meV Im[Sigma]= 57.167965 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406406 meV Im[Sigma]= 84.736377 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762741 meV Im[Sigma]= 78.309381 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 119 coord.: 0.5000000 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871175 meV Im[Sigma]= 79.955099 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492632 meV Im[Sigma]= 75.574457 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339317 meV Im[Sigma]= 41.486580 meV Z= 0.992729 lam= 0.007324
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462631 meV Im[Sigma]= 78.067325 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 120 coord.: 0.5000000 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865601 meV Im[Sigma]= 61.528864 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501819 meV Im[Sigma]= 67.452510 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378258 meV Im[Sigma]= 76.057054 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810827 meV Im[Sigma]= 109.182624 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 121 coord.: 0.5000000 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507232 meV Im[Sigma]= 56.052856 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769474 meV Im[Sigma]= 57.167914 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406427 meV Im[Sigma]= 84.736494 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762714 meV Im[Sigma]= 78.309344 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 122 coord.: 0.5000000 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836122 meV Im[Sigma]= 72.504921 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613443 meV Im[Sigma]= 50.529922 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879589 meV Im[Sigma]= 87.562965 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626071 meV Im[Sigma]= 143.146724 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 123 coord.: 0.5000000 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622021 meV Im[Sigma]= 68.210111 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103289 meV Im[Sigma]= 57.852803 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340413 meV Im[Sigma]= 120.236537 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264121 meV Im[Sigma]= 163.895543 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 124 coord.: 0.5000000 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.222897 meV Im[Sigma]= 63.285314 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336960 meV Im[Sigma]= 65.620670 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103933 meV Im[Sigma]= 135.508290 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247065 meV Im[Sigma]= 140.527074 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 125 coord.: 0.5000000 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865575 meV Im[Sigma]= 61.528908 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501820 meV Im[Sigma]= 67.452399 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378310 meV Im[Sigma]= 76.057002 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810851 meV Im[Sigma]= 109.182684 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 126 coord.: 0.5000000 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871139 meV Im[Sigma]= 79.955062 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492592 meV Im[Sigma]= 75.574433 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339346 meV Im[Sigma]= 41.486574 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462618 meV Im[Sigma]= 78.067433 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 127 coord.: 0.5000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.8708 eV Re[Sigma]= -28.997301 meV Im[Sigma]= 63.141158 meV Z= 1.000478 lam= -0.000478
|
|
E( 2 )= -11.9934 eV Re[Sigma]= -20.805287 meV Im[Sigma]= 78.314583 meV Z= 1.012449 lam= -0.012296
|
|
E( 3 )= -6.9896 eV Re[Sigma]= -4.186624 meV Im[Sigma]= 70.000997 meV Z= 1.014673 lam= -0.014460
|
|
E( 4 )= -6.9896 eV Re[Sigma]= -4.186624 meV Im[Sigma]= 70.000997 meV Z= 1.014673 lam= -0.014460
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 128 coord.: 0.5000000 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305743 meV Im[Sigma]= 56.075837 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714483 meV Im[Sigma]= 56.832920 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546309 meV Im[Sigma]= 82.756036 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241587 meV Im[Sigma]= 80.025210 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 129 coord.: 0.5000000 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205813 meV Im[Sigma]= 62.539621 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484174 meV Im[Sigma]= 65.234611 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755347 meV Im[Sigma]= 134.098688 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528729 meV Im[Sigma]= 142.415285 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 130 coord.: 0.5000000 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.6077 eV Re[Sigma]= -40.964989 meV Im[Sigma]= 59.573007 meV Z= 1.004764 lam= -0.004742
|
|
E( 2 )= -14.0678 eV Re[Sigma]= -10.055373 meV Im[Sigma]= 62.457849 meV Z= 1.003648 lam= -0.003634
|
|
E( 3 )= -2.9614 eV Re[Sigma]= 54.147737 meV Im[Sigma]= 173.017426 meV Z= 1.045793 lam= -0.043788
|
|
E( 4 )= -2.9614 eV Re[Sigma]= 54.147737 meV Im[Sigma]= 173.017426 meV Z= 1.045793 lam= -0.043788
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 131 coord.: 0.5000000 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205821 meV Im[Sigma]= 62.539759 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484194 meV Im[Sigma]= 65.234488 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755340 meV Im[Sigma]= 134.098686 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528746 meV Im[Sigma]= 142.415381 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 132 coord.: 0.5000000 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305747 meV Im[Sigma]= 56.075861 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714470 meV Im[Sigma]= 56.832868 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546320 meV Im[Sigma]= 82.755980 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241574 meV Im[Sigma]= 80.025267 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 133 coord.: 0.5000000 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507230 meV Im[Sigma]= 56.052789 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769490 meV Im[Sigma]= 57.167968 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406407 meV Im[Sigma]= 84.736377 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762740 meV Im[Sigma]= 78.309384 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 134 coord.: 0.5000000 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871178 meV Im[Sigma]= 79.955100 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492634 meV Im[Sigma]= 75.574459 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339314 meV Im[Sigma]= 41.486579 meV Z= 0.992729 lam= 0.007324
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462628 meV Im[Sigma]= 78.067325 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 135 coord.: 0.5000000 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865603 meV Im[Sigma]= 61.528862 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501821 meV Im[Sigma]= 67.452512 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378259 meV Im[Sigma]= 76.057056 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810826 meV Im[Sigma]= 109.182618 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 136 coord.: 0.5000000 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.222959 meV Im[Sigma]= 63.285417 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336980 meV Im[Sigma]= 65.620714 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103934 meV Im[Sigma]= 135.508120 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247041 meV Im[Sigma]= 140.527185 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 137 coord.: 0.5000000 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622081 meV Im[Sigma]= 68.210209 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103323 meV Im[Sigma]= 57.852826 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340393 meV Im[Sigma]= 120.236497 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264084 meV Im[Sigma]= 163.895603 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 138 coord.: 0.5000000 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836108 meV Im[Sigma]= 72.504964 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613442 meV Im[Sigma]= 50.529912 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879584 meV Im[Sigma]= 87.562909 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626075 meV Im[Sigma]= 143.146782 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 139 coord.: 0.5000000 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.222897 meV Im[Sigma]= 63.285311 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336962 meV Im[Sigma]= 65.620674 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103929 meV Im[Sigma]= 135.508278 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247067 meV Im[Sigma]= 140.527078 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 140 coord.: 0.5000000 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865577 meV Im[Sigma]= 61.528910 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501822 meV Im[Sigma]= 67.452399 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378309 meV Im[Sigma]= 76.056993 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810856 meV Im[Sigma]= 109.182679 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 141 coord.: 0.5000000 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871137 meV Im[Sigma]= 79.955057 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492599 meV Im[Sigma]= 75.574435 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339343 meV Im[Sigma]= 41.486569 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462617 meV Im[Sigma]= 78.067433 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 142 coord.: 0.5000000 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507232 meV Im[Sigma]= 56.052856 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769476 meV Im[Sigma]= 57.167911 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406427 meV Im[Sigma]= 84.736487 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762716 meV Im[Sigma]= 78.309351 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 143 coord.: 0.5000000 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836123 meV Im[Sigma]= 72.504923 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613448 meV Im[Sigma]= 50.529921 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879588 meV Im[Sigma]= 87.562956 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626069 meV Im[Sigma]= 143.146728 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 144 coord.: 0.5000000 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622022 meV Im[Sigma]= 68.210113 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103294 meV Im[Sigma]= 57.852801 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340414 meV Im[Sigma]= 120.236532 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264120 meV Im[Sigma]= 163.895548 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 145 coord.: 0.6666667 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337790 meV Im[Sigma]= 40.533426 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643093 meV Im[Sigma]= 49.627511 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623401 meV Im[Sigma]= 145.976128 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623401 meV Im[Sigma]= 145.976128 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 146 coord.: 0.6666667 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622024 meV Im[Sigma]= 68.210109 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103291 meV Im[Sigma]= 57.852803 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340414 meV Im[Sigma]= 120.236534 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264112 meV Im[Sigma]= 163.895526 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 147 coord.: 0.6666667 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580420 meV Im[Sigma]= 60.621287 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301402 meV Im[Sigma]= 65.093959 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604444 meV Im[Sigma]= 39.545423 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355383 meV Im[Sigma]= 124.563516 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 148 coord.: 0.6666667 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305743 meV Im[Sigma]= 56.075839 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714486 meV Im[Sigma]= 56.832918 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546310 meV Im[Sigma]= 82.756043 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241588 meV Im[Sigma]= 80.025218 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 149 coord.: 0.6666667 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.928970 meV Im[Sigma]= 42.126810 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655728 meV Im[Sigma]= 108.547780 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860156 meV Im[Sigma]= 106.352641 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860156 meV Im[Sigma]= 106.352641 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 150 coord.: 0.6666667 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014032 meV Im[Sigma]= 43.223076 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958316 meV Im[Sigma]= 102.188765 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271852 meV Im[Sigma]= 167.530538 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473649 meV Im[Sigma]= 167.235119 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 151 coord.: 0.6666667 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565199 meV Im[Sigma]= 68.248081 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255566 meV Im[Sigma]= 57.760474 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487846 meV Im[Sigma]= 121.320275 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741120 meV Im[Sigma]= 161.647730 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 152 coord.: 0.6666667 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205814 meV Im[Sigma]= 62.539623 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484173 meV Im[Sigma]= 65.234609 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755344 meV Im[Sigma]= 134.098678 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528731 meV Im[Sigma]= 142.415290 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 153 coord.: 0.6666667 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809282 meV Im[Sigma]= 61.803763 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747661 meV Im[Sigma]= 66.398994 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527581 meV Im[Sigma]= 76.767394 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744197 meV Im[Sigma]= 111.081719 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 154 coord.: 0.6666667 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871177 meV Im[Sigma]= 79.955096 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492633 meV Im[Sigma]= 75.574460 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339318 meV Im[Sigma]= 41.486582 meV Z= 0.992729 lam= 0.007324
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462629 meV Im[Sigma]= 78.067330 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 155 coord.: 0.6666667 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220654 meV Im[Sigma]= 56.066949 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333159 meV Im[Sigma]= 57.067500 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004877 meV Im[Sigma]= 83.964036 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796066 meV Im[Sigma]= 78.111857 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 156 coord.: 0.6666667 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721347 meV Im[Sigma]= 72.550037 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814279 meV Im[Sigma]= 49.833496 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489422 meV Im[Sigma]= 87.637854 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725189 meV Im[Sigma]= 142.113766 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 157 coord.: 0.6666667 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525237 meV Im[Sigma]= 60.328266 meV Z= 1.003539 lam= -0.003527
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928319 meV Im[Sigma]= 64.847299 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042310 meV Im[Sigma]= 40.766770 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675329 meV Im[Sigma]= 121.275827 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 158 coord.: 0.6666667 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865600 meV Im[Sigma]= 61.528864 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501819 meV Im[Sigma]= 67.452513 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378259 meV Im[Sigma]= 76.057054 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810826 meV Im[Sigma]= 109.182621 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 159 coord.: 0.6666667 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580412 meV Im[Sigma]= 60.621286 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301401 meV Im[Sigma]= 65.093960 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604441 meV Im[Sigma]= 39.545423 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355384 meV Im[Sigma]= 124.563520 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 160 coord.: 0.6666667 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865574 meV Im[Sigma]= 61.528910 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501821 meV Im[Sigma]= 67.452395 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378312 meV Im[Sigma]= 76.057003 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810853 meV Im[Sigma]= 109.182681 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 161 coord.: 0.6666667 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525222 meV Im[Sigma]= 60.328216 meV Z= 1.003539 lam= -0.003526
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928371 meV Im[Sigma]= 64.847294 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042294 meV Im[Sigma]= 40.766747 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675364 meV Im[Sigma]= 121.275827 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 162 coord.: 0.6666667 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541190 meV Im[Sigma]= 61.499987 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454905 meV Im[Sigma]= 66.905537 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849571 meV Im[Sigma]= 76.189068 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263532 meV Im[Sigma]= 108.409021 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 163 coord.: 0.6666667 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220663 meV Im[Sigma]= 56.067082 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333132 meV Im[Sigma]= 57.067426 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004838 meV Im[Sigma]= 83.964192 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796059 meV Im[Sigma]= 78.111899 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 164 coord.: 0.6666667 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871138 meV Im[Sigma]= 79.955063 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492594 meV Im[Sigma]= 75.574435 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339345 meV Im[Sigma]= 41.486575 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462619 meV Im[Sigma]= 78.067435 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 165 coord.: 0.6666667 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809281 meV Im[Sigma]= 61.803761 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747661 meV Im[Sigma]= 66.398992 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527583 meV Im[Sigma]= 76.767396 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744198 meV Im[Sigma]= 111.081717 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 166 coord.: 0.6666667 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205821 meV Im[Sigma]= 62.539760 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484194 meV Im[Sigma]= 65.234482 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755342 meV Im[Sigma]= 134.098691 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528746 meV Im[Sigma]= 142.415378 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 167 coord.: 0.6666667 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565194 meV Im[Sigma]= 68.248137 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255545 meV Im[Sigma]= 57.760430 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487829 meV Im[Sigma]= 121.320323 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741081 meV Im[Sigma]= 161.647685 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 168 coord.: 0.6666667 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721343 meV Im[Sigma]= 72.550094 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814237 meV Im[Sigma]= 49.833427 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489398 meV Im[Sigma]= 87.637881 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725256 meV Im[Sigma]= 142.113709 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 169 coord.: 0.6666667 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.928969 meV Im[Sigma]= 42.126838 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655741 meV Im[Sigma]= 108.547710 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860183 meV Im[Sigma]= 106.352599 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860183 meV Im[Sigma]= 106.352599 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 170 coord.: 0.6666667 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305749 meV Im[Sigma]= 56.075861 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714471 meV Im[Sigma]= 56.832870 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546319 meV Im[Sigma]= 82.755985 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241573 meV Im[Sigma]= 80.025265 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 171 coord.: 0.6666667 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580421 meV Im[Sigma]= 60.621288 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301401 meV Im[Sigma]= 65.093958 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604445 meV Im[Sigma]= 39.545424 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355385 meV Im[Sigma]= 124.563521 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 172 coord.: 0.6666667 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622083 meV Im[Sigma]= 68.210208 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103322 meV Im[Sigma]= 57.852824 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340393 meV Im[Sigma]= 120.236497 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264087 meV Im[Sigma]= 163.895607 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 173 coord.: 0.6666667 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337891 meV Im[Sigma]= 40.533388 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643038 meV Im[Sigma]= 49.627495 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623415 meV Im[Sigma]= 145.976282 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623415 meV Im[Sigma]= 145.976282 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 174 coord.: 0.6666667 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014061 meV Im[Sigma]= 43.223151 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958217 meV Im[Sigma]= 102.188668 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271887 meV Im[Sigma]= 167.530660 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473573 meV Im[Sigma]= 167.235224 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 175 coord.: 0.6666667 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005234 meV Im[Sigma]= 43.008662 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493094 meV Im[Sigma]= 103.624152 meV Z= 1.018620 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956874 meV Im[Sigma]= 163.845831 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524723 meV Im[Sigma]= 170.823477 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 176 coord.: 0.6666667 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836111 meV Im[Sigma]= 72.504961 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613440 meV Im[Sigma]= 50.529913 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879583 meV Im[Sigma]= 87.562911 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626074 meV Im[Sigma]= 143.146765 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 177 coord.: 0.6666667 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809285 meV Im[Sigma]= 61.803765 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747662 meV Im[Sigma]= 66.398992 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527580 meV Im[Sigma]= 76.767393 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744198 meV Im[Sigma]= 111.081713 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 178 coord.: 0.6666667 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836126 meV Im[Sigma]= 72.504925 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613445 meV Im[Sigma]= 50.529921 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879591 meV Im[Sigma]= 87.562956 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626072 meV Im[Sigma]= 143.146734 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 179 coord.: 0.6666667 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005302 meV Im[Sigma]= 43.008504 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.492975 meV Im[Sigma]= 103.624223 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956930 meV Im[Sigma]= 163.845981 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524572 meV Im[Sigma]= 170.823625 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 180 coord.: 0.6666667 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034566 meV Im[Sigma]= 34.912210 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131622 meV Im[Sigma]= 135.236271 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454202 meV Im[Sigma]= 173.777692 meV Z= 1.035223 lam= -0.034024
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887538 meV Im[Sigma]= 86.616772 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 181 coord.: 0.8333333 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522698 meV Im[Sigma]= 15.299168 meV Z= 0.997612 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317249 meV Im[Sigma]= 184.015671 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.605886 meV Im[Sigma]= 76.854460 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.605886 meV Im[Sigma]= 76.854460 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 182 coord.: 0.8333333 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034567 meV Im[Sigma]= 34.912208 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131617 meV Im[Sigma]= 135.236270 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454203 meV Im[Sigma]= 173.777705 meV Z= 1.035223 lam= -0.034024
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887520 meV Im[Sigma]= 86.616751 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 183 coord.: 0.8333333 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622083 meV Im[Sigma]= 68.210206 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103322 meV Im[Sigma]= 57.852826 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340396 meV Im[Sigma]= 120.236498 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264082 meV Im[Sigma]= 163.895592 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 184 coord.: 0.8333333 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205815 meV Im[Sigma]= 62.539625 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484173 meV Im[Sigma]= 65.234609 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755350 meV Im[Sigma]= 134.098695 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528733 meV Im[Sigma]= 142.415293 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 185 coord.: 0.8333333 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014034 meV Im[Sigma]= 43.223077 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958315 meV Im[Sigma]= 102.188761 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271853 meV Im[Sigma]= 167.530551 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473657 meV Im[Sigma]= 167.235124 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 186 coord.: 0.8333333 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353701 meV Im[Sigma]= 17.272072 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918787 meV Im[Sigma]= 132.881465 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246053 meV Im[Sigma]= 113.309551 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246053 meV Im[Sigma]= 113.309551 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 187 coord.: 0.8333333 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.083961 meV Im[Sigma]= 34.876417 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541110 meV Im[Sigma]= 135.932545 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612003 meV Im[Sigma]= 170.382698 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.503009 meV Im[Sigma]= 85.833966 meV Z= 1.005284 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 188 coord.: 0.8333333 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014034 meV Im[Sigma]= 43.223077 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958312 meV Im[Sigma]= 102.188765 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271851 meV Im[Sigma]= 167.530551 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473641 meV Im[Sigma]= 167.235114 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 189 coord.: 0.8333333 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836127 meV Im[Sigma]= 72.504924 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613445 meV Im[Sigma]= 50.529924 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879593 meV Im[Sigma]= 87.562968 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626071 meV Im[Sigma]= 143.146717 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 190 coord.: 0.8333333 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865604 meV Im[Sigma]= 61.528862 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501819 meV Im[Sigma]= 67.452511 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378256 meV Im[Sigma]= 76.057058 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810828 meV Im[Sigma]= 109.182624 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 191 coord.: 0.8333333 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721348 meV Im[Sigma]= 72.550037 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814279 meV Im[Sigma]= 49.833495 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489422 meV Im[Sigma]= 87.637862 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725192 meV Im[Sigma]= 142.113764 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 192 coord.: 0.8333333 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103583 meV Im[Sigma]= 43.282927 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692466 meV Im[Sigma]= 102.512515 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488174 meV Im[Sigma]= 163.652563 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229544 meV Im[Sigma]= 166.719636 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 193 coord.: 0.8333333 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.635973 meV Im[Sigma]= 68.663527 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174065 meV Im[Sigma]= 57.646292 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807840 meV Im[Sigma]= 119.640289 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840255 meV Im[Sigma]= 161.383402 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 194 coord.: 0.8333333 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721350 meV Im[Sigma]= 72.550040 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814280 meV Im[Sigma]= 49.833499 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489420 meV Im[Sigma]= 87.637849 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725187 meV Im[Sigma]= 142.113770 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 195 coord.: 0.8333333 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305746 meV Im[Sigma]= 56.075838 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714483 meV Im[Sigma]= 56.832922 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546312 meV Im[Sigma]= 82.756040 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241590 meV Im[Sigma]= 80.025218 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 196 coord.: 0.8333333 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871139 meV Im[Sigma]= 79.955060 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492594 meV Im[Sigma]= 75.574437 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339344 meV Im[Sigma]= 41.486571 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462616 meV Im[Sigma]= 78.067431 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 197 coord.: 0.8333333 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541189 meV Im[Sigma]= 61.499988 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454908 meV Im[Sigma]= 66.905537 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849571 meV Im[Sigma]= 76.189063 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263537 meV Im[Sigma]= 108.409020 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 198 coord.: 0.8333333 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865678 meV Im[Sigma]= 63.143839 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545096 meV Im[Sigma]= 65.716796 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060176 meV Im[Sigma]= 133.532498 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408334 meV Im[Sigma]= 139.503407 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 199 coord.: 0.8333333 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865700 meV Im[Sigma]= 63.143755 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545005 meV Im[Sigma]= 65.716859 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060135 meV Im[Sigma]= 133.532507 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408389 meV Im[Sigma]= 139.503256 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 200 coord.: 0.8333333 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541192 meV Im[Sigma]= 61.499985 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454905 meV Im[Sigma]= 66.905539 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849568 meV Im[Sigma]= 76.189068 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263534 meV Im[Sigma]= 108.409023 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 201 coord.: 0.8333333 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871182 meV Im[Sigma]= 79.955101 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492632 meV Im[Sigma]= 75.574459 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339317 meV Im[Sigma]= 41.486583 meV Z= 0.992729 lam= 0.007324
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462631 meV Im[Sigma]= 78.067327 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 202 coord.: 0.8333333 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305747 meV Im[Sigma]= 56.075860 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714470 meV Im[Sigma]= 56.832862 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546321 meV Im[Sigma]= 82.755990 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241573 meV Im[Sigma]= 80.025263 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 203 coord.: 0.8333333 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721343 meV Im[Sigma]= 72.550095 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814237 meV Im[Sigma]= 49.833423 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489399 meV Im[Sigma]= 87.637886 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725259 meV Im[Sigma]= 142.113708 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 204 coord.: 0.8333333 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.635965 meV Im[Sigma]= 68.663430 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.173986 meV Im[Sigma]= 57.646234 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807878 meV Im[Sigma]= 119.640165 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840325 meV Im[Sigma]= 161.383300 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 205 coord.: 0.8333333 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103596 meV Im[Sigma]= 43.282908 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692436 meV Im[Sigma]= 102.512624 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488097 meV Im[Sigma]= 163.652336 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229653 meV Im[Sigma]= 166.719459 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 206 coord.: 0.8333333 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721345 meV Im[Sigma]= 72.550098 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814237 meV Im[Sigma]= 49.833427 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489398 meV Im[Sigma]= 87.637893 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725260 meV Im[Sigma]= 142.113711 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 207 coord.: 0.8333333 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865576 meV Im[Sigma]= 61.528911 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501820 meV Im[Sigma]= 67.452401 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378311 meV Im[Sigma]= 76.057006 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810854 meV Im[Sigma]= 109.182687 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 208 coord.: 0.8333333 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836110 meV Im[Sigma]= 72.504962 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613440 meV Im[Sigma]= 50.529908 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879584 meV Im[Sigma]= 87.562914 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626080 meV Im[Sigma]= 143.146788 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 209 coord.: 0.8333333 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014063 meV Im[Sigma]= 43.223151 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958218 meV Im[Sigma]= 102.188668 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271884 meV Im[Sigma]= 167.530657 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473583 meV Im[Sigma]= 167.235227 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 210 coord.: 0.8333333 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084014 meV Im[Sigma]= 34.876449 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.540993 meV Im[Sigma]= 135.932358 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612038 meV Im[Sigma]= 170.382630 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.502968 meV Im[Sigma]= 85.833976 meV Z= 1.005284 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 211 coord.: 0.8333333 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353736 meV Im[Sigma]= 17.272030 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918741 meV Im[Sigma]= 132.881386 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246041 meV Im[Sigma]= 113.309535 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246041 meV Im[Sigma]= 113.309535 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 212 coord.: 0.8333333 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014063 meV Im[Sigma]= 43.223152 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958219 meV Im[Sigma]= 102.188674 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.271888 meV Im[Sigma]= 167.530653 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473574 meV Im[Sigma]= 167.235213 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 213 coord.: 0.8333333 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205822 meV Im[Sigma]= 62.539762 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484194 meV Im[Sigma]= 65.234488 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755342 meV Im[Sigma]= 134.098685 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528748 meV Im[Sigma]= 142.415381 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 214 coord.: 0.8333333 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622025 meV Im[Sigma]= 68.210114 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103288 meV Im[Sigma]= 57.852802 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340412 meV Im[Sigma]= 120.236534 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264126 meV Im[Sigma]= 163.895555 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 215 coord.: 0.8333333 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034569 meV Im[Sigma]= 34.912210 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131622 meV Im[Sigma]= 135.236266 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454199 meV Im[Sigma]= 173.777699 meV Z= 1.035223 lam= -0.034024
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887545 meV Im[Sigma]= 86.616773 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 216 coord.: 0.8333333 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522710 meV Im[Sigma]= 15.299121 meV Z= 0.997611 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317216 meV Im[Sigma]= 184.015220 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.605957 meV Im[Sigma]= 76.854515 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.605957 meV Im[Sigma]= 76.854515 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
1 1 -21.5330 -64.6727 6.8120 0.9934 0.0067
|
|
2 1 -20.7958 -65.5227 15.2991 0.9976 0.0024
|
|
3 1 -18.3978 -56.3379 40.5334 1.0023 -0.0023
|
|
4 1 -15.6077 -40.9650 59.5730 1.0048 -0.0047
|
|
5 1 -18.3978 -56.3378 40.5334 1.0023 -0.0023
|
|
6 1 -20.7958 -65.5227 15.2992 0.9976 0.0024
|
|
7 1 -20.7958 -65.4847 15.4071 0.9977 0.0023
|
|
8 1 -20.5714 -65.3537 17.2721 0.9969 0.0031
|
|
9 1 -18.6527 -59.0053 43.0085 1.0075 -0.0075
|
|
10 1 -15.5565 -40.2230 63.2854 1.0046 -0.0046
|
|
11 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149
|
|
12 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009
|
|
13 1 -18.3978 -56.5798 40.5529 1.0023 -0.0023
|
|
14 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076
|
|
15 1 -17.3646 -58.9290 42.1268 0.9947 0.0053
|
|
16 1 -14.5793 -37.5072 56.0529 1.0002 -0.0002
|
|
17 1 -13.7489 -39.5252 60.3283 1.0035 -0.0035
|
|
18 1 -16.6105 -54.6360 68.6635 1.0152 -0.0150
|
|
19 1 -15.6077 -40.4540 58.9367 1.0042 -0.0042
|
|
20 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043
|
|
21 1 -14.5793 -37.2207 56.0669 1.0002 -0.0002
|
|
22 1 -12.8708 -28.9973 63.1412 1.0005 -0.0005
|
|
23 1 -14.5793 -37.2207 56.0671 1.0002 -0.0002
|
|
24 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043
|
|
25 1 -18.3978 -56.5798 40.5529 1.0023 -0.0023
|
|
26 1 -16.6105 -54.6360 68.6634 1.0152 -0.0150
|
|
27 1 -13.7489 -39.5252 60.3282 1.0035 -0.0035
|
|
28 1 -14.5793 -37.5072 56.0528 1.0002 -0.0002
|
|
29 1 -17.3646 -58.9290 42.1268 0.9947 0.0053
|
|
30 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076
|
|
31 1 -20.7958 -65.4847 15.4070 0.9977 0.0023
|
|
32 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009
|
|
33 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149
|
|
34 1 -15.5565 -40.2229 63.2853 1.0046 -0.0046
|
|
35 1 -18.6527 -59.0052 43.0087 1.0075 -0.0075
|
|
36 1 -20.5714 -65.3537 17.2720 0.9969 0.0031
|
|
37 1 -20.7958 -65.5227 15.2991 0.9976 0.0024
|
|
38 1 -20.5714 -65.3537 17.2720 0.9969 0.0031
|
|
39 1 -18.6527 -59.0141 43.2232 1.0076 -0.0076
|
|
40 1 -15.5565 -40.2058 62.5398 1.0041 -0.0041
|
|
41 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149
|
|
42 1 -19.4313 -66.0346 34.9122 1.0010 -0.0010
|
|
43 1 -20.5714 -65.3537 17.2721 0.9969 0.0031
|
|
44 1 -20.7958 -65.5227 15.2992 0.9976 0.0024
|
|
45 1 -19.4313 -66.0346 34.9122 1.0010 -0.0010
|
|
46 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149
|
|
47 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041
|
|
48 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076
|
|
49 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076
|
|
50 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009
|
|
51 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076
|
|
52 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142
|
|
53 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
54 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142
|
|
55 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043
|
|
56 1 -16.6105 -54.6360 68.6635 1.0152 -0.0150
|
|
57 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142
|
|
58 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002
|
|
59 1 -12.0052 -24.8711 79.9551 1.0159 -0.0157
|
|
60 1 -13.5072 -42.5412 61.5000 1.0011 -0.0011
|
|
61 1 -16.6105 -54.6360 68.6634 1.0152 -0.0150
|
|
62 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043
|
|
63 1 -13.5072 -42.5412 61.5000 1.0011 -0.0011
|
|
64 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157
|
|
65 1 -14.5793 -37.3057 56.0759 1.0002 -0.0002
|
|
66 1 -16.2688 -48.7213 72.5501 1.0144 -0.0142
|
|
67 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009
|
|
68 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076
|
|
69 1 -16.2688 -48.7213 72.5501 1.0144 -0.0142
|
|
70 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
71 1 -16.2688 -48.8361 72.5050 1.0144 -0.0142
|
|
72 1 -18.6527 -59.0141 43.2232 1.0076 -0.0076
|
|
73 1 -18.3978 -56.3379 40.5334 1.0023 -0.0023
|
|
74 1 -18.6527 -59.0141 43.2232 1.0076 -0.0076
|
|
75 1 -17.3646 -58.9290 42.1268 0.9947 0.0053
|
|
76 1 -14.5793 -37.3057 56.0759 1.0002 -0.0002
|
|
77 1 -13.7489 -39.5804 60.6213 1.0038 -0.0038
|
|
78 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149
|
|
79 1 -18.6527 -59.0053 43.0085 1.0075 -0.0075
|
|
80 1 -19.4313 -66.0346 34.9122 1.0010 -0.0010
|
|
81 1 -18.6527 -59.0052 43.0087 1.0075 -0.0075
|
|
82 1 -16.2688 -48.8361 72.5050 1.0144 -0.0142
|
|
83 1 -13.5072 -42.8093 61.8038 1.0014 -0.0014
|
|
84 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142
|
|
85 1 -17.3646 -58.9290 42.1268 0.9947 0.0053
|
|
86 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076
|
|
87 1 -18.3978 -56.3378 40.5334 1.0023 -0.0023
|
|
88 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149
|
|
89 1 -13.7489 -39.5804 60.6213 1.0038 -0.0038
|
|
90 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002
|
|
91 1 -14.5793 -37.2207 56.0669 1.0002 -0.0002
|
|
92 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142
|
|
93 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149
|
|
94 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041
|
|
95 1 -13.5072 -42.8093 61.8038 1.0014 -0.0014
|
|
96 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157
|
|
97 1 -13.7489 -39.5252 60.3282 1.0035 -0.0035
|
|
98 1 -13.5072 -42.5412 61.5000 1.0011 -0.0011
|
|
99 1 -13.7489 -39.5252 60.3283 1.0035 -0.0035
|
|
100 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
101 1 -13.7489 -39.5804 60.6213 1.0038 -0.0038
|
|
102 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
103 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149
|
|
104 1 -16.2688 -48.7213 72.5501 1.0144 -0.0142
|
|
105 1 -14.5793 -37.2207 56.0671 1.0002 -0.0002
|
|
106 1 -12.0052 -24.8711 79.9551 1.0159 -0.0157
|
|
107 1 -13.5072 -42.8093 61.8038 1.0014 -0.0014
|
|
108 1 -15.5565 -40.2058 62.5398 1.0041 -0.0041
|
|
109 1 -15.6077 -40.9650 59.5730 1.0048 -0.0047
|
|
110 1 -15.5565 -40.2058 62.5398 1.0041 -0.0041
|
|
111 1 -14.5793 -37.3057 56.0759 1.0002 -0.0002
|
|
112 1 -12.8708 -28.9973 63.1412 1.0005 -0.0005
|
|
113 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002
|
|
114 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041
|
|
115 1 -15.5565 -40.2230 63.2854 1.0046 -0.0046
|
|
116 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149
|
|
117 1 -16.2688 -48.8361 72.5050 1.0144 -0.0142
|
|
118 1 -14.5793 -37.5072 56.0528 1.0002 -0.0002
|
|
119 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157
|
|
120 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
121 1 -14.5793 -37.5072 56.0529 1.0002 -0.0002
|
|
122 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142
|
|
123 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149
|
|
124 1 -15.5565 -40.2229 63.2853 1.0046 -0.0046
|
|
125 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
126 1 -12.0052 -24.8711 79.9551 1.0159 -0.0157
|
|
127 1 -12.8708 -28.9973 63.1412 1.0005 -0.0005
|
|
128 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002
|
|
129 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041
|
|
130 1 -15.6077 -40.9650 59.5730 1.0048 -0.0047
|
|
131 1 -15.5565 -40.2058 62.5398 1.0041 -0.0041
|
|
132 1 -14.5793 -37.3057 56.0759 1.0002 -0.0002
|
|
133 1 -14.5793 -37.5072 56.0528 1.0002 -0.0002
|
|
134 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157
|
|
135 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
136 1 -15.5565 -40.2230 63.2854 1.0046 -0.0046
|
|
137 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149
|
|
138 1 -16.2688 -48.8361 72.5050 1.0144 -0.0142
|
|
139 1 -15.5565 -40.2229 63.2853 1.0046 -0.0046
|
|
140 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
141 1 -12.0052 -24.8711 79.9551 1.0159 -0.0157
|
|
142 1 -14.5793 -37.5072 56.0529 1.0002 -0.0002
|
|
143 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142
|
|
144 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149
|
|
145 1 -18.3978 -56.3378 40.5334 1.0023 -0.0023
|
|
146 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149
|
|
147 1 -13.7489 -39.5804 60.6213 1.0038 -0.0038
|
|
148 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002
|
|
149 1 -17.3646 -58.9290 42.1268 0.9947 0.0053
|
|
150 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076
|
|
151 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149
|
|
152 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041
|
|
153 1 -13.5072 -42.8093 61.8038 1.0014 -0.0014
|
|
154 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157
|
|
155 1 -14.5793 -37.2207 56.0669 1.0002 -0.0002
|
|
156 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142
|
|
157 1 -13.7489 -39.5252 60.3283 1.0035 -0.0035
|
|
158 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
159 1 -13.7489 -39.5804 60.6213 1.0038 -0.0038
|
|
160 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
161 1 -13.7489 -39.5252 60.3282 1.0035 -0.0035
|
|
162 1 -13.5072 -42.5412 61.5000 1.0011 -0.0011
|
|
163 1 -14.5793 -37.2207 56.0671 1.0002 -0.0002
|
|
164 1 -12.0052 -24.8711 79.9551 1.0159 -0.0157
|
|
165 1 -13.5072 -42.8093 61.8038 1.0014 -0.0014
|
|
166 1 -15.5565 -40.2058 62.5398 1.0041 -0.0041
|
|
167 1 -16.6105 -54.5652 68.2481 1.0151 -0.0149
|
|
168 1 -16.2688 -48.7213 72.5501 1.0144 -0.0142
|
|
169 1 -17.3646 -58.9290 42.1268 0.9947 0.0053
|
|
170 1 -14.5793 -37.3057 56.0759 1.0002 -0.0002
|
|
171 1 -13.7489 -39.5804 60.6213 1.0038 -0.0038
|
|
172 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149
|
|
173 1 -18.3978 -56.3379 40.5334 1.0023 -0.0023
|
|
174 1 -18.6527 -59.0141 43.2232 1.0076 -0.0076
|
|
175 1 -18.6527 -59.0052 43.0087 1.0075 -0.0075
|
|
176 1 -16.2688 -48.8361 72.5050 1.0144 -0.0142
|
|
177 1 -13.5072 -42.8093 61.8038 1.0014 -0.0014
|
|
178 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142
|
|
179 1 -18.6527 -59.0053 43.0085 1.0075 -0.0075
|
|
180 1 -19.4313 -66.0346 34.9122 1.0010 -0.0010
|
|
181 1 -20.7958 -65.5227 15.2992 0.9976 0.0024
|
|
182 1 -19.4313 -66.0346 34.9122 1.0010 -0.0010
|
|
183 1 -16.6105 -54.6221 68.2102 1.0151 -0.0149
|
|
184 1 -15.5565 -40.2058 62.5396 1.0041 -0.0041
|
|
185 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076
|
|
186 1 -20.5714 -65.3537 17.2721 0.9969 0.0031
|
|
187 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009
|
|
188 1 -18.6527 -59.0140 43.2231 1.0076 -0.0076
|
|
189 1 -16.2688 -48.8361 72.5049 1.0144 -0.0142
|
|
190 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
191 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142
|
|
192 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076
|
|
193 1 -16.6105 -54.6360 68.6635 1.0152 -0.0150
|
|
194 1 -16.2688 -48.7213 72.5500 1.0144 -0.0142
|
|
195 1 -14.5793 -37.3057 56.0758 1.0002 -0.0002
|
|
196 1 -12.0052 -24.8711 79.9551 1.0159 -0.0157
|
|
197 1 -13.5072 -42.5412 61.5000 1.0011 -0.0011
|
|
198 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043
|
|
199 1 -15.5565 -39.8657 63.1438 1.0043 -0.0043
|
|
200 1 -13.5072 -42.5412 61.5000 1.0011 -0.0011
|
|
201 1 -12.0052 -24.8712 79.9551 1.0159 -0.0157
|
|
202 1 -14.5793 -37.3057 56.0759 1.0002 -0.0002
|
|
203 1 -16.2688 -48.7213 72.5501 1.0144 -0.0142
|
|
204 1 -16.6105 -54.6360 68.6634 1.0152 -0.0150
|
|
205 1 -18.6527 -59.1036 43.2829 1.0076 -0.0076
|
|
206 1 -16.2688 -48.7213 72.5501 1.0144 -0.0142
|
|
207 1 -13.5072 -42.8656 61.5289 1.0011 -0.0011
|
|
208 1 -16.2688 -48.8361 72.5050 1.0144 -0.0142
|
|
209 1 -18.6527 -59.0141 43.2232 1.0076 -0.0076
|
|
210 1 -19.4313 -66.0840 34.8764 1.0009 -0.0009
|
|
211 1 -20.5714 -65.3537 17.2720 0.9969 0.0031
|
|
212 1 -18.6527 -59.0141 43.2232 1.0076 -0.0076
|
|
213 1 -15.5565 -40.2058 62.5398 1.0041 -0.0041
|
|
214 1 -16.6105 -54.6220 68.2101 1.0151 -0.0149
|
|
215 1 -19.4313 -66.0346 34.9122 1.0010 -0.0010
|
|
216 1 -20.7958 -65.5227 15.2991 0.9976 0.0024
|
|
|
|
1 2 0.3145 144.0793 42.0243 0.9828 0.0175
|
|
2 2 -2.5926 91.3172 184.0152 1.0462 -0.0441
|
|
3 2 -9.2191 -13.6430 49.6275 0.9973 0.0027
|
|
4 2 -14.0678 -10.0554 62.4579 1.0036 -0.0036
|
|
5 2 -9.2191 -13.6431 49.6275 0.9973 0.0027
|
|
6 2 -2.5926 91.3172 184.0157 1.0462 -0.0441
|
|
7 2 -2.5926 90.7707 187.3139 1.0476 -0.0454
|
|
8 2 -1.7294 116.9188 132.8815 1.0101 -0.0100
|
|
9 2 -6.9063 -10.4930 103.6242 1.0186 -0.0183
|
|
10 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086
|
|
11 2 -10.7517 -7.2556 57.7605 1.0054 -0.0054
|
|
12 2 -5.3692 -2.5411 135.9325 1.0278 -0.0271
|
|
13 2 -9.2191 -14.1272 49.3775 0.9971 0.0029
|
|
14 2 -6.9063 -11.6925 102.5125 1.0179 -0.0176
|
|
15 2 -6.7590 -15.6557 108.5478 1.0116 -0.0115
|
|
16 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004
|
|
17 2 -10.6632 -14.9283 64.8473 1.0067 -0.0067
|
|
18 2 -10.7517 -7.1741 57.6463 1.0053 -0.0052
|
|
19 2 -14.0678 -10.7793 63.2226 1.0041 -0.0041
|
|
20 2 -12.4383 -11.5451 65.7168 1.0088 -0.0088
|
|
21 2 -10.2664 -12.3332 57.0675 1.0005 -0.0005
|
|
22 2 -11.9934 -20.8053 78.3146 1.0124 -0.0123
|
|
23 2 -10.2664 -12.3331 57.0674 1.0005 -0.0005
|
|
24 2 -12.4383 -11.5450 65.7169 1.0088 -0.0088
|
|
25 2 -9.2191 -14.1271 49.3775 0.9971 0.0029
|
|
26 2 -10.7517 -7.1740 57.6462 1.0053 -0.0052
|
|
27 2 -10.6632 -14.9284 64.8473 1.0067 -0.0067
|
|
28 2 -10.2664 -12.7695 57.1680 1.0004 -0.0004
|
|
29 2 -6.7590 -15.6557 108.5477 1.0116 -0.0115
|
|
30 2 -6.9063 -11.6924 102.5126 1.0179 -0.0176
|
|
31 2 -2.5926 90.7707 187.3136 1.0476 -0.0454
|
|
32 2 -5.3692 -2.5410 135.9324 1.0278 -0.0271
|
|
33 2 -10.7517 -7.2555 57.7604 1.0054 -0.0054
|
|
34 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086
|
|
35 2 -6.9063 -10.4931 103.6241 1.0186 -0.0183
|
|
36 2 -1.7294 116.9187 132.8814 1.0101 -0.0100
|
|
37 2 -2.5926 91.3172 184.0152 1.0462 -0.0441
|
|
38 2 -1.7294 116.9187 132.8814 1.0101 -0.0100
|
|
39 2 -6.9063 -10.9582 102.1887 1.0180 -0.0177
|
|
40 2 -12.4383 -11.4842 65.2345 1.0087 -0.0086
|
|
41 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
42 2 -5.3692 -1.1316 135.2363 1.0275 -0.0268
|
|
43 2 -1.7294 116.9188 132.8815 1.0101 -0.0100
|
|
44 2 -2.5926 91.3172 184.0157 1.0462 -0.0441
|
|
45 2 -5.3692 -1.1316 135.2363 1.0275 -0.0268
|
|
46 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
47 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
48 2 -6.9063 -10.9583 102.1888 1.0180 -0.0177
|
|
49 2 -6.9063 -11.6925 102.5125 1.0179 -0.0176
|
|
50 2 -5.3692 -2.5411 135.9326 1.0278 -0.0271
|
|
51 2 -6.9063 -10.9583 102.1888 1.0180 -0.0177
|
|
52 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
53 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103
|
|
54 2 -8.9488 -18.8143 49.8335 0.9961 0.0039
|
|
55 2 -12.4383 -11.5451 65.7168 1.0088 -0.0088
|
|
56 2 -10.7517 -7.1741 57.6463 1.0053 -0.0052
|
|
57 2 -8.9488 -18.8143 49.8335 0.9961 0.0039
|
|
58 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
59 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067
|
|
60 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100
|
|
61 2 -10.7517 -7.1740 57.6462 1.0053 -0.0052
|
|
62 2 -12.4383 -11.5450 65.7169 1.0088 -0.0088
|
|
63 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100
|
|
64 2 -11.7636 -23.4926 75.5745 1.0068 -0.0067
|
|
65 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
66 2 -8.9488 -18.8142 49.8334 0.9961 0.0039
|
|
67 2 -5.3692 -2.5410 135.9324 1.0278 -0.0271
|
|
68 2 -6.9063 -11.6924 102.5126 1.0179 -0.0176
|
|
69 2 -8.9488 -18.8142 49.8334 0.9961 0.0039
|
|
70 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103
|
|
71 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
72 2 -6.9063 -10.9582 102.1887 1.0180 -0.0177
|
|
73 2 -9.2191 -13.6430 49.6275 0.9973 0.0027
|
|
74 2 -6.9063 -10.9582 102.1887 1.0180 -0.0177
|
|
75 2 -6.7590 -15.6557 108.5477 1.0116 -0.0115
|
|
76 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
77 2 -10.6632 -15.3014 65.0940 1.0068 -0.0067
|
|
78 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
79 2 -6.9063 -10.4930 103.6242 1.0186 -0.0183
|
|
80 2 -5.3692 -1.1316 135.2363 1.0275 -0.0268
|
|
81 2 -6.9063 -10.4931 103.6241 1.0186 -0.0183
|
|
82 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
83 2 -11.9153 -4.7477 66.3990 1.0097 -0.0096
|
|
84 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
85 2 -6.7590 -15.6557 108.5478 1.0116 -0.0115
|
|
86 2 -6.9063 -10.9583 102.1888 1.0180 -0.0177
|
|
87 2 -9.2191 -13.6431 49.6275 0.9973 0.0027
|
|
88 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
89 2 -10.6632 -15.3014 65.0940 1.0068 -0.0067
|
|
90 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
91 2 -10.2664 -12.3332 57.0675 1.0005 -0.0005
|
|
92 2 -8.9488 -18.8143 49.8335 0.9961 0.0039
|
|
93 2 -10.7517 -7.2556 57.7605 1.0054 -0.0054
|
|
94 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
95 2 -11.9153 -4.7477 66.3990 1.0097 -0.0096
|
|
96 2 -11.7636 -23.4926 75.5745 1.0068 -0.0067
|
|
97 2 -10.6632 -14.9284 64.8473 1.0067 -0.0067
|
|
98 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100
|
|
99 2 -10.6632 -14.9283 64.8473 1.0067 -0.0067
|
|
100 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103
|
|
101 2 -10.6632 -15.3014 65.0940 1.0068 -0.0067
|
|
102 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103
|
|
103 2 -10.7517 -7.2555 57.7604 1.0054 -0.0054
|
|
104 2 -8.9488 -18.8142 49.8334 0.9961 0.0039
|
|
105 2 -10.2664 -12.3331 57.0674 1.0005 -0.0005
|
|
106 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067
|
|
107 2 -11.9153 -4.7477 66.3990 1.0097 -0.0096
|
|
108 2 -12.4383 -11.4842 65.2345 1.0087 -0.0086
|
|
109 2 -14.0678 -10.0554 62.4578 1.0036 -0.0036
|
|
110 2 -12.4383 -11.4842 65.2345 1.0087 -0.0086
|
|
111 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
112 2 -11.9934 -20.8053 78.3146 1.0124 -0.0123
|
|
113 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
114 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
115 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086
|
|
116 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
117 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
118 2 -10.2664 -12.7695 57.1680 1.0004 -0.0004
|
|
119 2 -11.7636 -23.4926 75.5745 1.0068 -0.0067
|
|
120 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103
|
|
121 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004
|
|
122 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
123 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
124 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086
|
|
125 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103
|
|
126 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067
|
|
127 2 -11.9934 -20.8053 78.3146 1.0124 -0.0123
|
|
128 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
129 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
130 2 -14.0678 -10.0554 62.4578 1.0036 -0.0036
|
|
131 2 -12.4383 -11.4842 65.2345 1.0087 -0.0086
|
|
132 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
133 2 -10.2664 -12.7695 57.1680 1.0004 -0.0004
|
|
134 2 -11.7636 -23.4926 75.5745 1.0068 -0.0067
|
|
135 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103
|
|
136 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086
|
|
137 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
138 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
139 2 -12.4383 -11.3370 65.6207 1.0087 -0.0086
|
|
140 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103
|
|
141 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067
|
|
142 2 -10.2664 -12.7695 57.1679 1.0004 -0.0004
|
|
143 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
144 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
145 2 -9.2191 -13.6431 49.6275 0.9973 0.0027
|
|
146 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
147 2 -10.6632 -15.3014 65.0940 1.0068 -0.0067
|
|
148 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
149 2 -6.7590 -15.6557 108.5478 1.0116 -0.0115
|
|
150 2 -6.9063 -10.9583 102.1888 1.0180 -0.0177
|
|
151 2 -10.7517 -7.2556 57.7605 1.0054 -0.0054
|
|
152 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
153 2 -11.9153 -4.7477 66.3990 1.0097 -0.0096
|
|
154 2 -11.7636 -23.4926 75.5745 1.0068 -0.0067
|
|
155 2 -10.2664 -12.3332 57.0675 1.0005 -0.0005
|
|
156 2 -8.9488 -18.8143 49.8335 0.9961 0.0039
|
|
157 2 -10.6632 -14.9283 64.8473 1.0067 -0.0067
|
|
158 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103
|
|
159 2 -10.6632 -15.3014 65.0940 1.0068 -0.0067
|
|
160 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103
|
|
161 2 -10.6632 -14.9284 64.8473 1.0067 -0.0067
|
|
162 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100
|
|
163 2 -10.2664 -12.3331 57.0674 1.0005 -0.0005
|
|
164 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067
|
|
165 2 -11.9153 -4.7477 66.3990 1.0097 -0.0096
|
|
166 2 -12.4383 -11.4842 65.2345 1.0087 -0.0086
|
|
167 2 -10.7517 -7.2555 57.7604 1.0054 -0.0054
|
|
168 2 -8.9488 -18.8142 49.8334 0.9961 0.0039
|
|
169 2 -6.7590 -15.6557 108.5477 1.0116 -0.0115
|
|
170 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
171 2 -10.6632 -15.3014 65.0940 1.0068 -0.0067
|
|
172 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
173 2 -9.2191 -13.6430 49.6275 0.9973 0.0027
|
|
174 2 -6.9063 -10.9582 102.1887 1.0180 -0.0177
|
|
175 2 -6.9063 -10.4931 103.6242 1.0186 -0.0183
|
|
176 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
177 2 -11.9153 -4.7477 66.3990 1.0097 -0.0096
|
|
178 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
179 2 -6.9063 -10.4930 103.6242 1.0186 -0.0183
|
|
180 2 -5.3692 -1.1316 135.2363 1.0275 -0.0268
|
|
181 2 -2.5926 91.3172 184.0157 1.0462 -0.0441
|
|
182 2 -5.3692 -1.1316 135.2363 1.0275 -0.0268
|
|
183 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
184 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
185 2 -6.9063 -10.9583 102.1888 1.0180 -0.0177
|
|
186 2 -1.7294 116.9188 132.8815 1.0101 -0.0100
|
|
187 2 -5.3692 -2.5411 135.9325 1.0278 -0.0271
|
|
188 2 -6.9063 -10.9583 102.1888 1.0180 -0.0177
|
|
189 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
190 2 -11.9153 -4.5018 67.4525 1.0104 -0.0103
|
|
191 2 -8.9488 -18.8143 49.8335 0.9961 0.0039
|
|
192 2 -6.9063 -11.6925 102.5125 1.0179 -0.0176
|
|
193 2 -10.7517 -7.1741 57.6463 1.0053 -0.0052
|
|
194 2 -8.9488 -18.8143 49.8335 0.9961 0.0039
|
|
195 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
196 2 -11.7636 -23.4926 75.5744 1.0068 -0.0067
|
|
197 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100
|
|
198 2 -12.4383 -11.5451 65.7168 1.0088 -0.0088
|
|
199 2 -12.4383 -11.5450 65.7169 1.0088 -0.0088
|
|
200 2 -11.9153 -4.4549 66.9055 1.0101 -0.0100
|
|
201 2 -11.7636 -23.4926 75.5745 1.0068 -0.0067
|
|
202 2 -10.2664 -12.7145 56.8329 1.0004 -0.0004
|
|
203 2 -8.9488 -18.8142 49.8334 0.9961 0.0039
|
|
204 2 -10.7517 -7.1740 57.6462 1.0053 -0.0052
|
|
205 2 -6.9063 -11.6924 102.5126 1.0179 -0.0176
|
|
206 2 -8.9488 -18.8142 49.8334 0.9961 0.0039
|
|
207 2 -11.9153 -4.5018 67.4524 1.0104 -0.0103
|
|
208 2 -8.9488 -18.6134 50.5299 0.9964 0.0036
|
|
209 2 -6.9063 -10.9582 102.1887 1.0180 -0.0177
|
|
210 2 -5.3692 -2.5410 135.9324 1.0278 -0.0271
|
|
211 2 -1.7294 116.9187 132.8814 1.0101 -0.0100
|
|
212 2 -6.9063 -10.9582 102.1887 1.0180 -0.0177
|
|
213 2 -12.4383 -11.4842 65.2345 1.0087 -0.0086
|
|
214 2 -10.7517 -7.1033 57.8528 1.0054 -0.0053
|
|
215 2 -5.3692 -1.1316 135.2363 1.0275 -0.0268
|
|
216 2 -2.5926 91.3172 184.0152 1.0462 -0.0441
|
|
|
|
1 3 0.3145 144.0793 42.0243 0.9828 0.0175
|
|
2 3 -0.4527 133.6059 76.8545 1.0021 -0.0021
|
|
3 3 -2.0907 96.6234 145.9763 1.0219 -0.0215
|
|
4 3 -2.9614 54.1477 173.0174 1.0458 -0.0438
|
|
5 3 -2.0907 96.6234 145.9761 1.0219 -0.0215
|
|
6 3 -0.4527 133.6059 76.8545 1.0021 -0.0021
|
|
7 3 -0.4527 131.2861 74.6320 1.0017 -0.0017
|
|
8 3 -1.5590 114.2461 113.3096 1.0056 -0.0056
|
|
9 3 -3.2910 46.9569 163.8460 1.0344 -0.0332
|
|
10 3 -4.5379 12.1039 135.5081 1.0184 -0.0180
|
|
11 3 -5.2472 0.4878 121.3203 1.0229 -0.0223
|
|
12 3 -3.4193 47.6120 170.3827 1.0334 -0.0323
|
|
13 3 -2.0907 95.2722 142.8492 1.0214 -0.0209
|
|
14 3 -3.2910 46.4882 163.6526 1.0346 -0.0334
|
|
15 3 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
16 3 -7.2955 -11.4064 84.7365 1.0189 -0.0185
|
|
17 3 -9.4579 2.0423 40.7668 0.9962 0.0038
|
|
18 3 -5.2472 1.8078 119.6403 1.0225 -0.0220
|
|
19 3 -2.9614 53.1761 169.6944 1.0452 -0.0432
|
|
20 3 -4.5379 13.0602 133.5325 1.0181 -0.0178
|
|
21 3 -7.2955 -11.0049 83.9640 1.0184 -0.0181
|
|
22 3 -6.9896 -4.1866 70.0010 1.0147 -0.0145
|
|
23 3 -7.2955 -11.0048 83.9642 1.0184 -0.0181
|
|
24 3 -4.5379 13.0601 133.5325 1.0181 -0.0178
|
|
25 3 -2.0907 95.2722 142.8489 1.0214 -0.0209
|
|
26 3 -5.2472 1.8079 119.6402 1.0225 -0.0220
|
|
27 3 -9.4579 2.0423 40.7667 0.9962 0.0038
|
|
28 3 -7.2955 -11.4064 84.7364 1.0189 -0.0185
|
|
29 3 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
30 3 -3.2910 46.4881 163.6523 1.0346 -0.0334
|
|
31 3 -0.4527 131.2860 74.6320 1.0017 -0.0017
|
|
32 3 -3.4193 47.6120 170.3826 1.0334 -0.0323
|
|
33 3 -5.2472 0.4878 121.3203 1.0229 -0.0223
|
|
34 3 -4.5379 12.1039 135.5083 1.0184 -0.0180
|
|
35 3 -3.2910 46.9569 163.8458 1.0344 -0.0332
|
|
36 3 -1.5590 114.2460 113.3095 1.0056 -0.0056
|
|
37 3 -0.4527 133.6060 76.8545 1.0021 -0.0021
|
|
38 3 -1.5590 114.2460 113.3095 1.0056 -0.0056
|
|
39 3 -3.2910 47.2719 167.5307 1.0359 -0.0346
|
|
40 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
41 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
42 3 -3.4193 47.4542 173.7777 1.0352 -0.0340
|
|
43 3 -1.5590 114.2460 113.3095 1.0056 -0.0056
|
|
44 3 -0.4527 133.6059 76.8545 1.0021 -0.0021
|
|
45 3 -3.4193 47.4542 173.7777 1.0352 -0.0340
|
|
46 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
47 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
48 3 -3.2910 47.2719 167.5305 1.0359 -0.0346
|
|
49 3 -3.2910 46.4882 163.6526 1.0346 -0.0334
|
|
50 3 -3.4193 47.6120 170.3827 1.0334 -0.0323
|
|
51 3 -3.2910 47.2719 167.5306 1.0359 -0.0346
|
|
52 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153
|
|
53 3 -7.7465 -19.3783 76.0571 1.0062 -0.0062
|
|
54 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
55 3 -4.5379 13.0602 133.5325 1.0181 -0.0178
|
|
56 3 -5.2472 1.8078 119.6403 1.0225 -0.0220
|
|
57 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
58 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
59 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
60 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063
|
|
61 3 -5.2472 1.8079 119.6402 1.0225 -0.0220
|
|
62 3 -4.5379 13.0601 133.5325 1.0181 -0.0178
|
|
63 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063
|
|
64 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
65 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
66 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
67 3 -3.4193 47.6120 170.3826 1.0334 -0.0323
|
|
68 3 -3.2910 46.4881 163.6523 1.0346 -0.0334
|
|
69 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
70 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062
|
|
71 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153
|
|
72 3 -3.2910 47.2719 167.5307 1.0359 -0.0346
|
|
73 3 -2.0907 96.6234 145.9763 1.0219 -0.0215
|
|
74 3 -3.2910 47.2719 167.5307 1.0359 -0.0346
|
|
75 3 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
76 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
77 3 -9.4579 2.6044 39.5454 0.9959 0.0041
|
|
78 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
79 3 -3.2910 46.9569 163.8460 1.0344 -0.0332
|
|
80 3 -3.4193 47.4542 173.7777 1.0352 -0.0340
|
|
81 3 -3.2910 46.9569 163.8458 1.0344 -0.0332
|
|
82 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153
|
|
83 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064
|
|
84 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153
|
|
85 3 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
86 3 -3.2910 47.2719 167.5305 1.0359 -0.0346
|
|
87 3 -2.0907 96.6234 145.9761 1.0219 -0.0215
|
|
88 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
89 3 -9.4579 2.6044 39.5454 0.9959 0.0041
|
|
90 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
91 3 -7.2955 -11.0049 83.9640 1.0184 -0.0181
|
|
92 3 -6.9060 -4.4894 87.6378 1.0157 -0.0154
|
|
93 3 -5.2472 0.4878 121.3203 1.0229 -0.0223
|
|
94 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
95 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064
|
|
96 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
97 3 -9.4579 2.0423 40.7667 0.9962 0.0038
|
|
98 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063
|
|
99 3 -9.4579 2.0423 40.7668 0.9962 0.0038
|
|
100 3 -7.7465 -19.3783 76.0571 1.0062 -0.0062
|
|
101 3 -9.4579 2.6044 39.5454 0.9959 0.0041
|
|
102 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062
|
|
103 3 -5.2472 0.4878 121.3203 1.0229 -0.0223
|
|
104 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
105 3 -7.2955 -11.0048 83.9642 1.0184 -0.0181
|
|
106 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
107 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064
|
|
108 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
109 3 -2.9614 54.1477 173.0174 1.0458 -0.0438
|
|
110 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
111 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
112 3 -6.9896 -4.1866 70.0010 1.0147 -0.0145
|
|
113 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
114 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
115 3 -4.5379 12.1039 135.5081 1.0184 -0.0180
|
|
116 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
117 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153
|
|
118 3 -7.2955 -11.4064 84.7364 1.0189 -0.0185
|
|
119 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
120 3 -7.7465 -19.3783 76.0571 1.0062 -0.0062
|
|
121 3 -7.2955 -11.4064 84.7365 1.0189 -0.0185
|
|
122 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153
|
|
123 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
124 3 -4.5379 12.1039 135.5083 1.0184 -0.0180
|
|
125 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062
|
|
126 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
127 3 -6.9896 -4.1866 70.0010 1.0147 -0.0145
|
|
128 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
129 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
130 3 -2.9614 54.1477 173.0174 1.0458 -0.0438
|
|
131 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
132 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
133 3 -7.2955 -11.4064 84.7364 1.0189 -0.0185
|
|
134 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
135 3 -7.7465 -19.3783 76.0571 1.0062 -0.0062
|
|
136 3 -4.5379 12.1039 135.5081 1.0184 -0.0180
|
|
137 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
138 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153
|
|
139 3 -4.5379 12.1039 135.5083 1.0184 -0.0180
|
|
140 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062
|
|
141 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
142 3 -7.2955 -11.4064 84.7365 1.0189 -0.0185
|
|
143 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153
|
|
144 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
145 3 -2.0907 96.6234 145.9761 1.0219 -0.0215
|
|
146 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
147 3 -9.4579 2.6044 39.5454 0.9959 0.0041
|
|
148 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
149 3 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
150 3 -3.2910 47.2719 167.5305 1.0359 -0.0346
|
|
151 3 -5.2472 0.4878 121.3203 1.0229 -0.0223
|
|
152 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
153 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064
|
|
154 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
155 3 -7.2955 -11.0049 83.9640 1.0184 -0.0181
|
|
156 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
157 3 -9.4579 2.0423 40.7668 0.9962 0.0038
|
|
158 3 -7.7465 -19.3783 76.0571 1.0062 -0.0062
|
|
159 3 -9.4579 2.6044 39.5454 0.9959 0.0041
|
|
160 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062
|
|
161 3 -9.4579 2.0423 40.7667 0.9962 0.0038
|
|
162 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063
|
|
163 3 -7.2955 -11.0048 83.9642 1.0184 -0.0181
|
|
164 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
165 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064
|
|
166 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
167 3 -5.2472 0.4878 121.3203 1.0229 -0.0223
|
|
168 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
169 3 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
170 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
171 3 -9.4579 2.6044 39.5454 0.9959 0.0041
|
|
172 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
173 3 -2.0907 96.6234 145.9763 1.0219 -0.0215
|
|
174 3 -3.2910 47.2719 167.5307 1.0359 -0.0346
|
|
175 3 -3.2910 46.9569 163.8458 1.0344 -0.0332
|
|
176 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153
|
|
177 3 -7.7465 -18.5276 76.7674 1.0064 -0.0064
|
|
178 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153
|
|
179 3 -3.2910 46.9569 163.8460 1.0344 -0.0332
|
|
180 3 -3.4193 47.4542 173.7777 1.0352 -0.0340
|
|
181 3 -0.4527 133.6059 76.8545 1.0021 -0.0021
|
|
182 3 -3.4193 47.4542 173.7777 1.0352 -0.0340
|
|
183 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
184 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
185 3 -3.2910 47.2719 167.5306 1.0359 -0.0346
|
|
186 3 -1.5590 114.2461 113.3096 1.0056 -0.0056
|
|
187 3 -3.4193 47.6120 170.3827 1.0334 -0.0323
|
|
188 3 -3.2910 47.2719 167.5306 1.0359 -0.0346
|
|
189 3 -6.9060 -4.8796 87.5630 1.0155 -0.0153
|
|
190 3 -7.7465 -19.3783 76.0571 1.0062 -0.0062
|
|
191 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
192 3 -3.2910 46.4882 163.6526 1.0346 -0.0334
|
|
193 3 -5.2472 1.8078 119.6403 1.0225 -0.0220
|
|
194 3 -6.9060 -4.4894 87.6378 1.0157 -0.0154
|
|
195 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
196 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
197 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063
|
|
198 3 -4.5379 13.0602 133.5325 1.0181 -0.0178
|
|
199 3 -4.5379 13.0601 133.5325 1.0181 -0.0178
|
|
200 3 -7.7465 -18.8496 76.1891 1.0063 -0.0063
|
|
201 3 -8.4117 -8.3393 41.4866 0.9927 0.0073
|
|
202 3 -7.2955 -10.5463 82.7560 1.0180 -0.0177
|
|
203 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
204 3 -5.2472 1.8079 119.6402 1.0225 -0.0220
|
|
205 3 -3.2910 46.4881 163.6523 1.0346 -0.0334
|
|
206 3 -6.9060 -4.4894 87.6379 1.0157 -0.0154
|
|
207 3 -7.7465 -19.3783 76.0570 1.0062 -0.0062
|
|
208 3 -6.9060 -4.8796 87.5629 1.0155 -0.0153
|
|
209 3 -3.2910 47.2719 167.5307 1.0359 -0.0346
|
|
210 3 -3.4193 47.6120 170.3826 1.0334 -0.0323
|
|
211 3 -1.5590 114.2460 113.3095 1.0056 -0.0056
|
|
212 3 -3.2910 47.2719 167.5307 1.0359 -0.0346
|
|
213 3 -4.5379 12.7553 134.0987 1.0181 -0.0178
|
|
214 3 -5.2472 1.3404 120.2365 1.0224 -0.0219
|
|
215 3 -3.4193 47.4542 173.7777 1.0352 -0.0340
|
|
216 3 -0.4527 133.6060 76.8545 1.0021 -0.0021
|
|
|
|
1 4 0.3145 144.0793 42.0243 0.9828 0.0175
|
|
2 4 -0.4527 133.6059 76.8545 1.0021 -0.0021
|
|
3 4 -2.0907 96.6234 145.9763 1.0219 -0.0215
|
|
4 4 -2.9614 54.1477 173.0174 1.0458 -0.0438
|
|
5 4 -2.0907 96.6234 145.9761 1.0219 -0.0215
|
|
6 4 -0.4527 133.6059 76.8545 1.0021 -0.0021
|
|
7 4 -0.4527 131.2861 74.6320 1.0017 -0.0017
|
|
8 4 -1.5590 114.2461 113.3096 1.0056 -0.0056
|
|
9 4 -2.6027 80.5246 170.8236 1.0439 -0.0420
|
|
10 4 -3.8929 24.2470 140.5272 1.0248 -0.0242
|
|
11 4 -2.6593 70.7411 161.6477 1.0429 -0.0411
|
|
12 4 -0.9512 114.5030 85.8340 1.0053 -0.0053
|
|
13 4 -2.0907 95.2722 142.8492 1.0214 -0.0209
|
|
14 4 -2.6027 80.2295 166.7196 1.0423 -0.0405
|
|
15 4 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
16 4 -5.9070 -5.7627 78.3094 1.0027 -0.0027
|
|
17 4 -4.5555 11.6753 121.2758 1.0159 -0.0157
|
|
18 4 -2.6593 70.8403 161.3834 1.0429 -0.0411
|
|
19 4 -2.9614 53.1761 169.6944 1.0452 -0.0432
|
|
20 4 -3.8929 24.4083 139.5034 1.0246 -0.0240
|
|
21 4 -5.9070 -4.7961 78.1119 1.0025 -0.0025
|
|
22 4 -6.9896 -4.1866 70.0010 1.0147 -0.0145
|
|
23 4 -5.9070 -4.7961 78.1119 1.0025 -0.0025
|
|
24 4 -3.8929 24.4084 139.5033 1.0246 -0.0240
|
|
25 4 -2.0907 95.2722 142.8489 1.0214 -0.0209
|
|
26 4 -2.6593 70.8403 161.3833 1.0429 -0.0411
|
|
27 4 -4.5555 11.6754 121.2758 1.0159 -0.0157
|
|
28 4 -5.9070 -5.7627 78.3094 1.0027 -0.0027
|
|
29 4 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
30 4 -2.6027 80.2296 166.7195 1.0423 -0.0405
|
|
31 4 -0.4527 131.2860 74.6320 1.0017 -0.0017
|
|
32 4 -0.9512 114.5030 85.8340 1.0053 -0.0053
|
|
33 4 -2.6593 70.7411 161.6477 1.0429 -0.0411
|
|
34 4 -3.8929 24.2471 140.5271 1.0248 -0.0242
|
|
35 4 -2.6027 80.5247 170.8235 1.0439 -0.0420
|
|
36 4 -1.5590 114.2460 113.3095 1.0056 -0.0056
|
|
37 4 -0.4527 133.6060 76.8545 1.0021 -0.0021
|
|
38 4 -1.5590 114.2460 113.3095 1.0056 -0.0056
|
|
39 4 -2.6027 80.4736 167.2352 1.0424 -0.0407
|
|
40 4 -3.8929 24.5288 142.4154 1.0250 -0.0244
|
|
41 4 -2.6593 72.2641 163.8956 1.0433 -0.0415
|
|
42 4 -0.9512 116.8875 86.6168 1.0048 -0.0048
|
|
43 4 -1.5590 114.2460 113.3095 1.0056 -0.0056
|
|
44 4 -0.4527 133.6059 76.8545 1.0021 -0.0021
|
|
45 4 -0.9512 116.8875 86.6168 1.0048 -0.0048
|
|
46 4 -2.6593 72.2641 163.8956 1.0433 -0.0415
|
|
47 4 -3.8929 24.5287 142.4153 1.0250 -0.0244
|
|
48 4 -2.6027 80.4737 167.2351 1.0424 -0.0407
|
|
49 4 -2.6027 80.2295 166.7196 1.0423 -0.0405
|
|
50 4 -0.9512 114.5030 85.8339 1.0053 -0.0053
|
|
51 4 -2.6027 80.4736 167.2351 1.0424 -0.0407
|
|
52 4 -3.9563 26.6261 143.1467 1.0250 -0.0244
|
|
53 4 -5.2565 2.8108 109.1826 1.0203 -0.0199
|
|
54 4 -3.9563 26.7252 142.1138 1.0248 -0.0242
|
|
55 4 -3.8929 24.4083 139.5034 1.0246 -0.0240
|
|
56 4 -2.6593 70.8403 161.3834 1.0429 -0.0411
|
|
57 4 -3.9563 26.7252 142.1137 1.0248 -0.0242
|
|
58 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028
|
|
59 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167
|
|
60 4 -5.2565 3.2635 108.4090 1.0202 -0.0198
|
|
61 4 -2.6593 70.8403 161.3833 1.0429 -0.0411
|
|
62 4 -3.8929 24.4084 139.5033 1.0246 -0.0240
|
|
63 4 -5.2565 3.2635 108.4090 1.0202 -0.0198
|
|
64 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167
|
|
65 4 -5.9070 -5.2416 80.0253 1.0028 -0.0028
|
|
66 4 -3.9563 26.7253 142.1137 1.0248 -0.0242
|
|
67 4 -0.9512 114.5030 85.8340 1.0053 -0.0053
|
|
68 4 -2.6027 80.2297 166.7195 1.0423 -0.0405
|
|
69 4 -3.9563 26.7253 142.1137 1.0248 -0.0242
|
|
70 4 -5.2565 2.8109 109.1827 1.0203 -0.0199
|
|
71 4 -3.9563 26.6261 143.1468 1.0250 -0.0244
|
|
72 4 -2.6027 80.4736 167.2352 1.0424 -0.0407
|
|
73 4 -2.0907 96.6234 145.9763 1.0219 -0.0215
|
|
74 4 -2.6027 80.4736 167.2352 1.0424 -0.0407
|
|
75 4 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
76 4 -5.9070 -5.2416 80.0253 1.0028 -0.0028
|
|
77 4 -4.5555 12.3554 124.5635 1.0166 -0.0163
|
|
78 4 -2.6593 72.2641 163.8956 1.0433 -0.0415
|
|
79 4 -2.6027 80.5246 170.8236 1.0439 -0.0420
|
|
80 4 -0.9512 116.8875 86.6168 1.0048 -0.0048
|
|
81 4 -2.6027 80.5247 170.8235 1.0439 -0.0420
|
|
82 4 -3.9563 26.6261 143.1468 1.0250 -0.0244
|
|
83 4 -5.2565 1.7442 111.0817 1.0209 -0.0205
|
|
84 4 -3.9563 26.6261 143.1467 1.0250 -0.0244
|
|
85 4 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
86 4 -2.6027 80.4736 167.2351 1.0424 -0.0407
|
|
87 4 -2.0907 96.6234 145.9761 1.0219 -0.0215
|
|
88 4 -2.6593 72.2641 163.8955 1.0433 -0.0415
|
|
89 4 -4.5555 12.3554 124.5635 1.0166 -0.0163
|
|
90 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028
|
|
91 4 -5.9070 -4.7961 78.1119 1.0025 -0.0025
|
|
92 4 -3.9563 26.7252 142.1137 1.0248 -0.0242
|
|
93 4 -2.6593 70.7411 161.6477 1.0429 -0.0411
|
|
94 4 -3.8929 24.5287 142.4153 1.0250 -0.0244
|
|
95 4 -5.2565 1.7442 111.0817 1.0209 -0.0205
|
|
96 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167
|
|
97 4 -4.5555 11.6754 121.2758 1.0159 -0.0157
|
|
98 4 -5.2565 3.2635 108.4090 1.0202 -0.0198
|
|
99 4 -4.5555 11.6753 121.2758 1.0159 -0.0157
|
|
100 4 -5.2565 2.8108 109.1826 1.0203 -0.0199
|
|
101 4 -4.5555 12.3554 124.5635 1.0166 -0.0163
|
|
102 4 -5.2565 2.8109 109.1827 1.0203 -0.0199
|
|
103 4 -2.6593 70.7411 161.6477 1.0429 -0.0411
|
|
104 4 -3.9563 26.7253 142.1137 1.0248 -0.0242
|
|
105 4 -5.9070 -4.7961 78.1119 1.0025 -0.0025
|
|
106 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167
|
|
107 4 -5.2565 1.7442 111.0817 1.0209 -0.0205
|
|
108 4 -3.8929 24.5287 142.4154 1.0250 -0.0244
|
|
109 4 -2.9614 54.1477 173.0174 1.0458 -0.0438
|
|
110 4 -3.8929 24.5287 142.4154 1.0250 -0.0244
|
|
111 4 -5.9070 -5.2416 80.0253 1.0028 -0.0028
|
|
112 4 -6.9896 -4.1866 70.0010 1.0147 -0.0145
|
|
113 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028
|
|
114 4 -3.8929 24.5287 142.4153 1.0250 -0.0244
|
|
115 4 -3.8929 24.2470 140.5272 1.0248 -0.0242
|
|
116 4 -2.6593 72.2641 163.8956 1.0433 -0.0415
|
|
117 4 -3.9563 26.6261 143.1468 1.0250 -0.0244
|
|
118 4 -5.9070 -5.7627 78.3094 1.0027 -0.0027
|
|
119 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167
|
|
120 4 -5.2565 2.8108 109.1826 1.0203 -0.0199
|
|
121 4 -5.9070 -5.7627 78.3093 1.0027 -0.0027
|
|
122 4 -3.9563 26.6261 143.1467 1.0250 -0.0244
|
|
123 4 -2.6593 72.2641 163.8955 1.0433 -0.0415
|
|
124 4 -3.8929 24.2471 140.5271 1.0248 -0.0242
|
|
125 4 -5.2565 2.8109 109.1827 1.0203 -0.0199
|
|
126 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167
|
|
127 4 -6.9896 -4.1866 70.0010 1.0147 -0.0145
|
|
128 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028
|
|
129 4 -3.8929 24.5287 142.4153 1.0250 -0.0244
|
|
130 4 -2.9614 54.1477 173.0174 1.0458 -0.0438
|
|
131 4 -3.8929 24.5287 142.4154 1.0250 -0.0244
|
|
132 4 -5.9070 -5.2416 80.0253 1.0028 -0.0028
|
|
133 4 -5.9070 -5.7627 78.3094 1.0027 -0.0027
|
|
134 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167
|
|
135 4 -5.2565 2.8108 109.1826 1.0203 -0.0199
|
|
136 4 -3.8929 24.2470 140.5272 1.0248 -0.0242
|
|
137 4 -2.6593 72.2641 163.8956 1.0433 -0.0415
|
|
138 4 -3.9563 26.6261 143.1468 1.0250 -0.0244
|
|
139 4 -3.8929 24.2471 140.5271 1.0248 -0.0242
|
|
140 4 -5.2565 2.8109 109.1827 1.0203 -0.0199
|
|
141 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167
|
|
142 4 -5.9070 -5.7627 78.3094 1.0027 -0.0027
|
|
143 4 -3.9563 26.6261 143.1467 1.0250 -0.0244
|
|
144 4 -2.6593 72.2641 163.8955 1.0433 -0.0415
|
|
145 4 -2.0907 96.6234 145.9761 1.0219 -0.0215
|
|
146 4 -2.6593 72.2641 163.8955 1.0433 -0.0415
|
|
147 4 -4.5555 12.3554 124.5635 1.0166 -0.0163
|
|
148 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028
|
|
149 4 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
150 4 -2.6027 80.4736 167.2351 1.0424 -0.0407
|
|
151 4 -2.6593 70.7411 161.6477 1.0429 -0.0411
|
|
152 4 -3.8929 24.5287 142.4153 1.0250 -0.0244
|
|
153 4 -5.2565 1.7442 111.0817 1.0209 -0.0205
|
|
154 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167
|
|
155 4 -5.9070 -4.7961 78.1119 1.0025 -0.0025
|
|
156 4 -3.9563 26.7252 142.1138 1.0248 -0.0242
|
|
157 4 -4.5555 11.6753 121.2758 1.0159 -0.0157
|
|
158 4 -5.2565 2.8108 109.1826 1.0203 -0.0199
|
|
159 4 -4.5555 12.3554 124.5635 1.0166 -0.0163
|
|
160 4 -5.2565 2.8109 109.1827 1.0203 -0.0199
|
|
161 4 -4.5555 11.6754 121.2758 1.0159 -0.0157
|
|
162 4 -5.2565 3.2635 108.4090 1.0202 -0.0198
|
|
163 4 -5.9070 -4.7961 78.1119 1.0025 -0.0025
|
|
164 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167
|
|
165 4 -5.2565 1.7442 111.0817 1.0209 -0.0205
|
|
166 4 -3.8929 24.5287 142.4154 1.0250 -0.0244
|
|
167 4 -2.6593 70.7411 161.6477 1.0429 -0.0411
|
|
168 4 -3.9563 26.7253 142.1137 1.0248 -0.0242
|
|
169 4 -5.2110 2.8602 106.3526 1.0191 -0.0188
|
|
170 4 -5.9070 -5.2416 80.0253 1.0028 -0.0028
|
|
171 4 -4.5555 12.3554 124.5635 1.0166 -0.0163
|
|
172 4 -2.6593 72.2641 163.8956 1.0433 -0.0415
|
|
173 4 -2.0907 96.6234 145.9763 1.0219 -0.0215
|
|
174 4 -2.6027 80.4736 167.2352 1.0424 -0.0407
|
|
175 4 -2.6027 80.5247 170.8235 1.0439 -0.0420
|
|
176 4 -3.9563 26.6261 143.1468 1.0250 -0.0244
|
|
177 4 -5.2565 1.7442 111.0817 1.0209 -0.0205
|
|
178 4 -3.9563 26.6261 143.1467 1.0250 -0.0244
|
|
179 4 -2.6027 80.5246 170.8236 1.0439 -0.0420
|
|
180 4 -0.9512 116.8875 86.6168 1.0048 -0.0048
|
|
181 4 -0.4527 133.6059 76.8545 1.0021 -0.0021
|
|
182 4 -0.9512 116.8875 86.6168 1.0048 -0.0048
|
|
183 4 -2.6593 72.2641 163.8956 1.0433 -0.0415
|
|
184 4 -3.8929 24.5287 142.4153 1.0250 -0.0244
|
|
185 4 -2.6027 80.4737 167.2351 1.0424 -0.0407
|
|
186 4 -1.5590 114.2461 113.3096 1.0056 -0.0056
|
|
187 4 -0.9512 114.5030 85.8340 1.0053 -0.0053
|
|
188 4 -2.6027 80.4736 167.2351 1.0424 -0.0407
|
|
189 4 -3.9563 26.6261 143.1467 1.0250 -0.0244
|
|
190 4 -5.2565 2.8108 109.1826 1.0203 -0.0199
|
|
191 4 -3.9563 26.7252 142.1138 1.0248 -0.0242
|
|
192 4 -2.6027 80.2295 166.7196 1.0423 -0.0405
|
|
193 4 -2.6593 70.8403 161.3834 1.0429 -0.0411
|
|
194 4 -3.9563 26.7252 142.1138 1.0248 -0.0242
|
|
195 4 -5.9070 -5.2416 80.0252 1.0028 -0.0028
|
|
196 4 -7.0563 -3.4626 78.0674 1.0169 -0.0167
|
|
197 4 -5.2565 3.2635 108.4090 1.0202 -0.0198
|
|
198 4 -3.8929 24.4083 139.5034 1.0246 -0.0240
|
|
199 4 -3.8929 24.4084 139.5033 1.0246 -0.0240
|
|
200 4 -5.2565 3.2635 108.4090 1.0202 -0.0198
|
|
201 4 -7.0563 -3.4626 78.0673 1.0169 -0.0167
|
|
202 4 -5.9070 -5.2416 80.0253 1.0028 -0.0028
|
|
203 4 -3.9563 26.7253 142.1137 1.0248 -0.0242
|
|
204 4 -2.6593 70.8403 161.3833 1.0429 -0.0411
|
|
205 4 -2.6027 80.2297 166.7195 1.0423 -0.0405
|
|
206 4 -3.9563 26.7253 142.1137 1.0248 -0.0242
|
|
207 4 -5.2565 2.8109 109.1827 1.0203 -0.0199
|
|
208 4 -3.9563 26.6261 143.1468 1.0250 -0.0244
|
|
209 4 -2.6027 80.4736 167.2352 1.0424 -0.0407
|
|
210 4 -0.9512 114.5030 85.8340 1.0053 -0.0053
|
|
211 4 -1.5590 114.2460 113.3095 1.0056 -0.0056
|
|
212 4 -2.6027 80.4736 167.2352 1.0424 -0.0407
|
|
213 4 -3.8929 24.5287 142.4154 1.0250 -0.0244
|
|
214 4 -2.6593 72.2641 163.8956 1.0433 -0.0415
|
|
215 4 -0.9512 116.8875 86.6168 1.0048 -0.0048
|
|
216 4 -0.4527 133.6060 76.8545 1.0021 -0.0021
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 68Mb
|
|
VmPeak = 3770Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 3.06s CPU 3.17s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
init_vloc : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.96s CPU 1.03s WALL ( 1 calls)
|
|
ep-interp : 0.86s CPU 0.92s WALL ( 216 calls)
|
|
|
|
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
Ham: step 2 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
ep: step 1 : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
ep: step 2 : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 216 calls)
|
|
HamW2B : 0.18s CPU 0.20s WALL ( 23490 calls)
|
|
ephW2Bp : 0.06s CPU 0.07s WALL ( 216 calls)
|
|
ephW2B : 0.10s CPU 0.11s WALL ( 11664 calls)
|
|
vmewan2bloch : 0.29s CPU 0.32s WALL ( 23328 calls)
|
|
vmewan2bloch : 0.29s CPU 0.32s WALL ( 23328 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 4.93s CPU 5.17s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
|
|
|
===============================================================================
|
|
Please consider citing the following papers.
|
|
|
|
% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
|
|
|
% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
|
|
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
|
|
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|