mirror of https://gitlab.com/QEF/q-e.git
19642 lines
904 KiB
Plaintext
19642 lines
904 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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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.5.0.0 starts on 11Oct2018 at 14:46: 1
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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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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 1 processors
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MPI processes distributed on 1 nodes
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Reading data from directory:
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./diam.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 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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file C_3.98148.UPF: wavefunction(s) 3d renormalized
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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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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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Possibly too few bands at point 8 0.33333 1.00000 0.33333
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Possibly too few bands at point 9 0.00000 1.33333 0.00000
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Possibly too few bands at point 10 -0.33333 -0.33333 0.33333
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Possibly too few bands at point 11 -0.66667 0.00000 0.00000
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Possibly too few bands at point 12 -1.00000 0.33333 -0.33333
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Possibly too few bands at point 13 0.00000 0.00000 0.66667
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Possibly too few bands at point 14 -0.33333 0.33333 0.33333
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Possibly too few bands at point 15 -0.66667 0.66667 -0.00000
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Possibly too few bands at point 16 0.33333 0.33333 1.00000
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Possibly too few bands at point 17 0.00000 0.66667 0.66667
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Possibly too few bands at point 18 -0.33333 1.00000 0.33333
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Possibly too few bands at point 19 -0.66667 -0.66667 0.66667
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Possibly too few bands at point 20 -1.00000 -0.33333 0.33333
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Possibly too few bands at point 21 -1.33333 0.00000 0.00000
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Possibly too few bands at point 22 -0.33333 -0.33333 1.00000
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Possibly too few bands at point 23 -0.66667 -0.00000 0.66667
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Possibly too few bands at point 24 -1.00000 0.33333 0.33333
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Possibly too few bands at point 25 0.00000 0.00000 1.33333
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Possibly too few bands at point 26 -0.33333 0.33333 1.00000
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Possibly too few bands at point 27 -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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( -0.65823 -0.00000 )
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( 0.14068 0.00000 )
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( -0.21666 -0.00000 )
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( 0.65823 0.00000 )
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( -0.14068 -0.00000 )
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( 0.21666 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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( -0.24387 -0.00000 )
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( -0.53400 -0.00000 )
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( 0.39417 -0.00000 )
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( 0.24387 -0.00000 )
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( 0.53400 -0.00000 )
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( -0.39417 -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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( -0.08520 -0.00000 )
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( 0.44165 -0.00000 )
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( 0.54561 -0.00000 )
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( 0.08520 -0.00000 )
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( -0.44165 0.00000 )
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( -0.54561 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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( -0.38671 -0.00000 )
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( -0.40071 -0.00000 )
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( -0.43576 -0.00000 )
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( -0.38671 -0.00000 )
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( -0.40071 -0.00000 )
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( -0.43576 -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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( -0.23043 -0.00000 )
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( 0.58133 0.00000 )
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( -0.33009 -0.00000 )
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( -0.23043 -0.00000 )
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( 0.58133 0.00000 )
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( -0.33009 -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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( -0.54531 -0.00000 )
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( 0.03852 0.00000 )
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( 0.44850 -0.00000 )
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( -0.54531 -0.00000 )
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( 0.03852 0.00000 )
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( 0.44850 -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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convergence threshold = 0.0E+00
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beta = 0.0000
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number of iterations used = 0
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Exchange-correlation = PZ ( 1 1 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 12.0118 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0118 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 )
|
|
( -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 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:
|
|
./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 : 0.06s CPU 0.06s WALL
|
|
|
|
EPW : 0.10s CPU 0.11s WALL
|
|
|
|
No wavefunction gauge setting applied
|
|
-------------------------------------------------------------------
|
|
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 1 pools
|
|
1 of 27 on ionode
|
|
2 of 27 on ionode
|
|
3 of 27 on ionode
|
|
4 of 27 on ionode
|
|
5 of 27 on ionode
|
|
6 of 27 on ionode
|
|
7 of 27 on ionode
|
|
8 of 27 on ionode
|
|
9 of 27 on ionode
|
|
10 of 27 on ionode
|
|
11 of 27 on ionode
|
|
12 of 27 on ionode
|
|
13 of 27 on ionode
|
|
14 of 27 on ionode
|
|
15 of 27 on ionode
|
|
16 of 27 on ionode
|
|
17 of 27 on ionode
|
|
18 of 27 on ionode
|
|
19 of 27 on ionode
|
|
20 of 27 on ionode
|
|
21 of 27 on ionode
|
|
22 of 27 on ionode
|
|
23 of 27 on ionode
|
|
24 of 27 on ionode
|
|
25 of 27 on ionode
|
|
26 of 27 on ionode
|
|
27 of 27 on ionode
|
|
|
|
AMN calculated
|
|
|
|
MMN
|
|
k points = 27 in 1 pools
|
|
1 of 27 on ionode
|
|
2 of 27 on ionode
|
|
3 of 27 on ionode
|
|
4 of 27 on ionode
|
|
5 of 27 on ionode
|
|
6 of 27 on ionode
|
|
7 of 27 on ionode
|
|
8 of 27 on ionode
|
|
9 of 27 on ionode
|
|
10 of 27 on ionode
|
|
11 of 27 on ionode
|
|
12 of 27 on ionode
|
|
13 of 27 on ionode
|
|
14 of 27 on ionode
|
|
15 of 27 on ionode
|
|
16 of 27 on ionode
|
|
17 of 27 on ionode
|
|
18 of 27 on ionode
|
|
19 of 27 on ionode
|
|
20 of 27 on ionode
|
|
21 of 27 on ionode
|
|
22 of 27 on ionode
|
|
23 of 27 on ionode
|
|
24 of 27 on ionode
|
|
25 of 27 on ionode
|
|
26 of 27 on ionode
|
|
27 of 27 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 : 2.47s CPU 2.57s WALL ( 1 calls)
|
|
-------------------------------------------------------------------
|
|
|
|
Dipole matrix elements calculated
|
|
|
|
|
|
Calculating kmap and kgmap
|
|
Progress kmap: ###########################
|
|
Progress kgmap: ########################################
|
|
kmaps : 0.42s CPU 0.42s WALL ( 1 calls)
|
|
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
|
|
-0.00000 -0.00000 -0.00000 931.99472 931.99472 931.99472
|
|
|
|
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, symmo
|
|
1 1 1 T T
|
|
1 2 2 T T
|
|
1 3 3 T F
|
|
1 4 4 T F
|
|
1 5 5 T T
|
|
1 6 6 T F
|
|
1 7 7 T F
|
|
1 8 8 T T
|
|
1 9 9 T F
|
|
1 10 10 T F
|
|
1 11 11 T T
|
|
1 12 12 T T
|
|
1 13 13 T F
|
|
1 14 14 T F
|
|
1 15 15 T F
|
|
1 16 16 T F
|
|
1 17 17 T T
|
|
1 18 18 T T
|
|
1 19 19 T T
|
|
1 20 20 T T
|
|
1 21 21 T T
|
|
1 22 22 T T
|
|
1 23 23 T T
|
|
1 24 24 T T
|
|
1 25 25 T F
|
|
1 26 26 T T
|
|
1 27 27 T F
|
|
1 28 28 T F
|
|
1 29 29 T T
|
|
1 30 30 T T
|
|
1 31 31 T T
|
|
1 32 32 T T
|
|
1 33 33 T F
|
|
1 34 34 T F
|
|
1 35 35 T T
|
|
1 36 36 T T
|
|
1 37 37 T F
|
|
1 38 38 T T
|
|
1 39 39 T T
|
|
1 40 40 T T
|
|
1 41 41 T F
|
|
1 42 42 T F
|
|
1 43 43 T F
|
|
1 44 44 T F
|
|
1 45 45 T F
|
|
1 46 46 T F
|
|
1 47 47 T F
|
|
1 48 48 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
-0.00000 -0.00000 -0.00000 931.99472 931.99472 931.99472
|
|
-0.00000 -0.00000 -0.00000 115.54871 115.54871 115.54871
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
0.00000 0.00000 0.00000 931.99472 931.99472 931.99472
|
|
|
|
|
|
===================================================================
|
|
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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
Frequencies of the matrix for the current q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
Frequencies of the matrix for the current q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
Frequencies of the matrix for the current q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
Frequencies of the matrix for the current q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
Frequencies of the matrix for the current q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
Frequencies of the matrix for the current q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
Frequencies of the matrix for the current q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
|
|
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, symmo
|
|
1 1 1 T T
|
|
1 2 2 T T
|
|
1 3 3 T T
|
|
1 4 4 T T
|
|
1 5 5 T T
|
|
1 6 6 T T
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
61.59885 61.59885 109.65739 139.04389 139.04389 155.06769
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
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, symmo
|
|
2 1 7 T F
|
|
2 2 14 T F
|
|
2 3 27 T F
|
|
2 4 28 T F
|
|
2 5 42 T F
|
|
2 6 45 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
61.59885 61.59885 109.65739 139.04389 139.04389 155.06769
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
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, symmo
|
|
3 1 8 T T
|
|
3 2 19 T T
|
|
3 3 22 T T
|
|
3 4 23 T T
|
|
3 5 32 T T
|
|
3 6 39 T T
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
61.59885 61.59885 109.65739 139.04389 139.04389 155.06769
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
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, symmo
|
|
4 1 9 T F
|
|
4 2 16 T F
|
|
4 3 26 T F
|
|
4 4 37 T F
|
|
4 5 41 T F
|
|
4 6 48 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
61.59885 61.59885 109.65739 139.04389 139.04389 155.06769
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
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, symmo
|
|
5 1 10 T F
|
|
5 2 13 T F
|
|
5 3 25 T F
|
|
5 4 34 T F
|
|
5 5 44 T F
|
|
5 6 46 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
61.59885 61.59885 109.65739 139.04389 139.04389 155.06769
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
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, symmo
|
|
6 1 11 T F
|
|
6 2 12 T F
|
|
6 3 15 T F
|
|
6 4 33 T F
|
|
6 5 43 T F
|
|
6 6 47 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
61.59885 61.59885 109.65739 139.04389 139.04389 155.06769
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
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, symmo
|
|
7 1 17 T T
|
|
7 2 20 T T
|
|
7 3 24 T T
|
|
7 4 30 T T
|
|
7 5 35 T T
|
|
7 6 40 T T
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
61.59885 61.59885 109.65739 139.04389 139.04389 155.06769
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
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, symmo
|
|
8 1 18 T T
|
|
8 2 21 T T
|
|
8 3 29 T T
|
|
8 4 31 T T
|
|
8 5 36 T T
|
|
8 6 38 T T
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
61.59885 61.59885 109.65739 139.04389 139.04389 155.06769
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
496.84508 496.84508 884.47644 1121.50257 1121.50257 1250.74765
|
|
|
|
|
|
===================================================================
|
|
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
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
Frequencies of the matrix for the current q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
Frequencies of the matrix for the current q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
Frequencies of the matrix for the current q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
Frequencies of the matrix for the current q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
Frequencies of the matrix for the current q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
|
|
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, symmo
|
|
1 1 1 T T
|
|
1 2 2 T T
|
|
1 3 3 T F
|
|
1 4 4 T T
|
|
1 5 5 T F
|
|
1 6 6 T T
|
|
1 7 7 T F
|
|
1 8 8 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
83.55394 83.55394 118.21163 143.69673 143.69673 163.26552
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
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, symmo
|
|
2 1 9 T T
|
|
2 2 18 T T
|
|
2 3 27 T T
|
|
2 4 31 T T
|
|
2 5 33 T F
|
|
2 6 37 T F
|
|
2 7 41 T F
|
|
2 8 43 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
83.55394 83.55394 118.21163 143.69673 143.69673 163.26552
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
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, symmo
|
|
3 1 10 T F
|
|
3 2 11 T F
|
|
3 3 12 T F
|
|
3 4 20 T T
|
|
3 5 25 T F
|
|
3 6 29 T T
|
|
3 7 35 T T
|
|
3 8 36 T T
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
83.55394 83.55394 118.21163 143.69673 143.69673 163.26552
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-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
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
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, symmo
|
|
4 1 13 T F
|
|
4 2 16 T F
|
|
4 3 21 T T
|
|
4 4 23 T T
|
|
4 5 38 T T
|
|
4 6 39 T T
|
|
4 7 46 T F
|
|
4 8 48 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
83.55394 83.55394 118.21163 143.69673 143.69673 163.26552
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
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, symmo
|
|
5 1 14 T F
|
|
5 2 15 T F
|
|
5 3 22 T T
|
|
5 4 24 T T
|
|
5 5 26 T T
|
|
5 6 40 T T
|
|
5 7 45 T F
|
|
5 8 47 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
83.55394 83.55394 118.21163 143.69673 143.69673 163.26552
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
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, symmo
|
|
6 1 17 T T
|
|
6 2 19 T T
|
|
6 3 28 T F
|
|
6 4 30 T T
|
|
6 5 32 T T
|
|
6 6 34 T F
|
|
6 7 42 T F
|
|
6 8 44 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
83.55394 83.55394 118.21163 143.69673 143.69673 163.26552
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
673.93076 673.93076 953.47339 1159.03155 1159.03155 1316.86984
|
|
|
|
|
|
===================================================================
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
Frequencies of the matrix for the current q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
|
|
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, symmo
|
|
1 1 1 T T
|
|
1 2 2 T T
|
|
1 3 3 T F
|
|
1 4 4 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
2 1 5 T F
|
|
2 2 7 T F
|
|
2 3 29 T T
|
|
2 4 36 T T
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
3 1 6 T T
|
|
3 2 10 T F
|
|
3 3 12 T T
|
|
3 4 25 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
4 1 8 T F
|
|
4 2 11 T F
|
|
4 3 20 T T
|
|
4 4 35 T T
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
5 1 9 T T
|
|
5 2 27 T T
|
|
5 3 28 T F
|
|
5 4 42 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
6 1 13 T F
|
|
6 2 24 T T
|
|
6 3 40 T T
|
|
6 4 46 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
7 1 14 T F
|
|
7 2 23 T T
|
|
7 3 39 T T
|
|
7 4 45 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
8 1 15 T F
|
|
8 2 21 T T
|
|
8 3 38 T T
|
|
8 4 47 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
9 1 16 T F
|
|
9 2 22 T T
|
|
9 3 26 T T
|
|
9 4 48 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
10 1 17 T T
|
|
10 2 30 T T
|
|
10 3 33 T F
|
|
10 4 43 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
11 1 18 T T
|
|
11 2 31 T T
|
|
11 3 34 T F
|
|
11 4 44 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
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, symmo
|
|
12 1 19 T T
|
|
12 2 32 T T
|
|
12 3 37 T F
|
|
12 4 41 T F
|
|
Estimated size of gmap: ngxx = 858
|
|
Frequencies of the matrix for the first q in the star
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
90.71435 122.53701 122.98758 134.84386 139.27574 154.84743
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000
|
|
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
|
|
731.68535 988.36112 991.99536 1087.62587 1123.37267 1248.97107
|
|
|
|
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
|
|
Results may improve by using use_ws == .true.
|
|
|
|
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
|
|
|
|
|
|
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
|
|
|
|
|
|
Finished reading Wann rep data from file
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 36Mb
|
|
VmPeak = 304Mb
|
|
===================================================================
|
|
|
|
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: 432
|
|
|
|
Fermi energy coarse grid = 14.009584 eV
|
|
|
|
Fermi energy is calculated from the fine k-mesh: Ef = 13.576273 eV
|
|
|
|
Warning: check if difference with Fermi level fine grid makes sense
|
|
|
|
===================================================================
|
|
|
|
ibndmin = 1 ebndmin = -0.074
|
|
ibndmax = 4 ebndmax = 1.021
|
|
|
|
|
|
Number of ep-matrix elements per pool : 20736 ~= 162.00 Kb (@ 8 bytes/ DP)
|
|
|
|
===================================================================
|
|
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) = 50/ 216
|
|
Progression iq (fine) = 100/ 216
|
|
Progression iq (fine) = 150/ 216
|
|
Progression iq (fine) = 200/ 216
|
|
Average over degenerate eigenstates is performed
|
|
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]= -64.672882 meV Im[Sigma]= 6.812005 meV Z= 0.993360 lam= 0.006685
|
|
E( 2 )= 0.3145 eV Re[Sigma]= 144.079723 meV Im[Sigma]= 42.024685 meV Z= 0.982766 lam= 0.017536
|
|
E( 3 )= 0.3145 eV Re[Sigma]= 144.079723 meV Im[Sigma]= 42.024685 meV Z= 0.982766 lam= 0.017536
|
|
E( 4 )= 0.3145 eV Re[Sigma]= 144.079723 meV Im[Sigma]= 42.024685 meV Z= 0.982766 lam= 0.017536
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 2 coord.: 0.0000000 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522930 meV Im[Sigma]= 15.299221 meV Z= 0.997611 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317246 meV Im[Sigma]= 184.015620 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.606362 meV Im[Sigma]= 76.854929 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.606362 meV Im[Sigma]= 76.854929 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 3 coord.: 0.0000000 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.338043 meV Im[Sigma]= 40.533546 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643058 meV Im[Sigma]= 49.627598 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623765 meV Im[Sigma]= 145.976783 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623765 meV Im[Sigma]= 145.976783 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 4 coord.: 0.0000000 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.6077 eV Re[Sigma]= -40.965135 meV Im[Sigma]= 59.573434 meV Z= 1.004764 lam= -0.004742
|
|
E( 2 )= -14.0678 eV Re[Sigma]= -10.055275 meV Im[Sigma]= 62.457986 meV Z= 1.003648 lam= -0.003634
|
|
E( 3 )= -2.9614 eV Re[Sigma]= 54.148046 meV Im[Sigma]= 173.017855 meV Z= 1.045793 lam= -0.043788
|
|
E( 4 )= -2.9614 eV Re[Sigma]= 54.148046 meV Im[Sigma]= 173.017855 meV Z= 1.045793 lam= -0.043788
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 5 coord.: 0.0000000 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337948 meV Im[Sigma]= 40.533583 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643115 meV Im[Sigma]= 49.627616 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623757 meV Im[Sigma]= 145.976655 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623757 meV Im[Sigma]= 145.976655 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 6 coord.: 0.0000000 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522918 meV Im[Sigma]= 15.299266 meV Z= 0.997612 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317265 meV Im[Sigma]= 184.016034 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.606295 meV Im[Sigma]= 76.854874 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.606295 meV Im[Sigma]= 76.854874 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 7 coord.: 0.0000000 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.484918 meV Im[Sigma]= 15.407181 meV Z= 0.997690 lam= 0.002315
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 90.770665 meV Im[Sigma]= 187.314582 meV Z= 1.047554 lam= -0.045395
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 131.286232 meV Im[Sigma]= 74.632365 meV Z= 1.001742 lam= -0.001739
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 131.286232 meV Im[Sigma]= 74.632365 meV Z= 1.001742 lam= -0.001739
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 8 coord.: 0.0000000 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353917 meV Im[Sigma]= 17.272170 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918933 meV Im[Sigma]= 132.881825 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246252 meV Im[Sigma]= 113.309902 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246252 meV Im[Sigma]= 113.309902 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 9 coord.: 0.0000000 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005484 meV Im[Sigma]= 43.008687 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493022 meV Im[Sigma]= 103.624442 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.957021 meV Im[Sigma]= 163.846241 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524730 meV Im[Sigma]= 170.824182 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 10 coord.: 0.0000000 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.223122 meV Im[Sigma]= 63.285723 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336944 meV Im[Sigma]= 65.620868 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103959 meV Im[Sigma]= 135.508469 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247101 meV Im[Sigma]= 140.527518 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 11 coord.: 0.0000000 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565383 meV Im[Sigma]= 68.248265 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255592 meV Im[Sigma]= 57.760626 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487773 meV Im[Sigma]= 121.320665 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741243 meV Im[Sigma]= 161.648196 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 12 coord.: 0.0000000 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084158 meV Im[Sigma]= 34.876563 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541180 meV Im[Sigma]= 135.932792 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612041 meV Im[Sigma]= 170.382960 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.503140 meV Im[Sigma]= 85.834273 meV Z= 1.005285 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 13 coord.: 0.0000000 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.579958 meV Im[Sigma]= 40.553054 meV Z= 1.002291 lam= -0.002286
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -14.127207 meV Im[Sigma]= 49.377594 meV Z= 0.997140 lam= 0.002868
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 95.272424 meV Im[Sigma]= 142.849377 meV Z= 1.021382 lam= -0.020935
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 95.272424 meV Im[Sigma]= 142.849377 meV Z= 1.021382 lam= -0.020935
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 14 coord.: 0.0000000 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103756 meV Im[Sigma]= 43.283103 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692549 meV Im[Sigma]= 102.512714 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488289 meV Im[Sigma]= 163.652756 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229637 meV Im[Sigma]= 166.719977 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 15 coord.: 0.0000000 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.929172 meV Im[Sigma]= 42.126920 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655805 meV Im[Sigma]= 108.548030 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860272 meV Im[Sigma]= 106.352866 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860272 meV Im[Sigma]= 106.352866 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 16 coord.: 0.0000000 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507433 meV Im[Sigma]= 56.053017 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769508 meV Im[Sigma]= 57.168070 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406474 meV Im[Sigma]= 84.736957 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762656 meV Im[Sigma]= 78.309543 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 17 coord.: 0.0000000 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525400 meV Im[Sigma]= 60.328419 meV Z= 1.003539 lam= -0.003527
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928413 meV Im[Sigma]= 64.847497 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042401 meV Im[Sigma]= 40.766941 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675457 meV Im[Sigma]= 121.276136 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 18 coord.: 0.0000000 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.636144 meV Im[Sigma]= 68.663703 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174086 meV Im[Sigma]= 57.646427 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807863 meV Im[Sigma]= 119.640537 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840457 meV Im[Sigma]= 161.383653 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 19 coord.: 0.0000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.6077 eV Re[Sigma]= -40.454098 meV Im[Sigma]= 58.936949 meV Z= 1.004205 lam= -0.004187
|
|
E( 2 )= -14.0678 eV Re[Sigma]= -10.779290 meV Im[Sigma]= 63.222695 meV Z= 1.004142 lam= -0.004125
|
|
E( 3 )= -2.9614 eV Re[Sigma]= 53.176242 meV Im[Sigma]= 169.694642 meV Z= 1.045157 lam= -0.043206
|
|
E( 4 )= -2.9614 eV Re[Sigma]= 53.176242 meV Im[Sigma]= 169.694642 meV Z= 1.045157 lam= -0.043206
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 20 coord.: 0.0000000 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865815 meV Im[Sigma]= 63.144025 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545121 meV Im[Sigma]= 65.716937 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060253 meV Im[Sigma]= 133.532762 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408455 meV Im[Sigma]= 139.503624 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 21 coord.: 0.0000000 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220804 meV Im[Sigma]= 56.067111 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333197 meV Im[Sigma]= 57.067704 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004964 meV Im[Sigma]= 83.964288 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.795985 meV Im[Sigma]= 78.112053 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 22 coord.: 0.0000000 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.8708 eV Re[Sigma]= -28.997468 meV Im[Sigma]= 63.141364 meV Z= 1.000478 lam= -0.000478
|
|
E( 2 )= -11.9934 eV Re[Sigma]= -20.805402 meV Im[Sigma]= 78.314760 meV Z= 1.012449 lam= -0.012296
|
|
E( 3 )= -6.9896 eV Re[Sigma]= -4.186554 meV Im[Sigma]= 70.001564 meV Z= 1.014673 lam= -0.014461
|
|
E( 4 )= -6.9896 eV Re[Sigma]= -4.186554 meV Im[Sigma]= 70.001564 meV Z= 1.014673 lam= -0.014461
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 23 coord.: 0.0000000 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220814 meV Im[Sigma]= 56.067253 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333221 meV Im[Sigma]= 57.067656 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004947 meV Im[Sigma]= 83.964434 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796011 meV Im[Sigma]= 78.112132 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 24 coord.: 0.0000000 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865836 meV Im[Sigma]= 63.143959 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545059 meV Im[Sigma]= 65.716995 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060199 meV Im[Sigma]= 133.532780 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408524 meV Im[Sigma]= 139.503532 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 25 coord.: 0.0000000 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.579920 meV Im[Sigma]= 40.553022 meV Z= 1.002291 lam= -0.002286
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -14.127196 meV Im[Sigma]= 49.377612 meV Z= 0.997140 lam= 0.002868
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 95.272425 meV Im[Sigma]= 142.849188 meV Z= 1.021382 lam= -0.020935
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 95.272425 meV Im[Sigma]= 142.849188 meV Z= 1.021382 lam= -0.020935
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 26 coord.: 0.0000000 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.636144 meV Im[Sigma]= 68.663613 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174042 meV Im[Sigma]= 57.646361 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807908 meV Im[Sigma]= 119.640412 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840518 meV Im[Sigma]= 161.383594 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 27 coord.: 0.0000000 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525388 meV Im[Sigma]= 60.328375 meV Z= 1.003539 lam= -0.003526
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928460 meV Im[Sigma]= 64.847488 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042397 meV Im[Sigma]= 40.766906 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675489 meV Im[Sigma]= 121.276141 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 28 coord.: 0.0000000 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507413 meV Im[Sigma]= 56.052966 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769557 meV Im[Sigma]= 57.168126 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406488 meV Im[Sigma]= 84.736814 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762712 meV Im[Sigma]= 78.309619 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 29 coord.: 0.0000000 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.929183 meV Im[Sigma]= 42.126936 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655911 meV Im[Sigma]= 108.547983 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860228 meV Im[Sigma]= 106.352868 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860228 meV Im[Sigma]= 106.352868 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 30 coord.: 0.0000000 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103776 meV Im[Sigma]= 43.283044 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692588 meV Im[Sigma]= 102.512840 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488221 meV Im[Sigma]= 163.652655 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229749 meV Im[Sigma]= 166.719860 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 31 coord.: 0.0000000 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.484931 meV Im[Sigma]= 15.407106 meV Z= 0.997690 lam= 0.002315
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 90.770690 meV Im[Sigma]= 187.314424 meV Z= 1.047554 lam= -0.045395
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 131.286153 meV Im[Sigma]= 74.632332 meV Z= 1.001742 lam= -0.001739
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 131.286153 meV Im[Sigma]= 74.632332 meV Z= 1.001742 lam= -0.001739
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 32 coord.: 0.0000000 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084209 meV Im[Sigma]= 34.876577 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541089 meV Im[Sigma]= 135.932626 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612066 meV Im[Sigma]= 170.382890 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.503114 meV Im[Sigma]= 85.834284 meV Z= 1.005285 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 33 coord.: 0.0000000 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565379 meV Im[Sigma]= 68.248317 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255563 meV Im[Sigma]= 57.760584 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487755 meV Im[Sigma]= 121.320692 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741219 meV Im[Sigma]= 161.648135 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 34 coord.: 0.0000000 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.223054 meV Im[Sigma]= 63.285642 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336938 meV Im[Sigma]= 65.620819 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103937 meV Im[Sigma]= 135.508621 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247145 meV Im[Sigma]= 140.527464 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 35 coord.: 0.0000000 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005417 meV Im[Sigma]= 43.008841 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493159 meV Im[Sigma]= 103.624386 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956992 meV Im[Sigma]= 163.846186 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524865 meV Im[Sigma]= 170.824133 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 36 coord.: 0.0000000 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353945 meV Im[Sigma]= 17.272116 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918907 meV Im[Sigma]= 132.881773 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246258 meV Im[Sigma]= 113.309904 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246258 meV Im[Sigma]= 113.309904 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 37 coord.: 0.1666667 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522929 meV Im[Sigma]= 15.299220 meV Z= 0.997611 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317258 meV Im[Sigma]= 184.015644 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.606354 meV Im[Sigma]= 76.854922 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.606354 meV Im[Sigma]= 76.854922 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 38 coord.: 0.1666667 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353953 meV Im[Sigma]= 17.272125 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918888 meV Im[Sigma]= 132.881761 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246242 meV Im[Sigma]= 113.309880 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246242 meV Im[Sigma]= 113.309880 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 39 coord.: 0.1666667 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014244 meV Im[Sigma]= 43.223321 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958250 meV Im[Sigma]= 102.188873 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272103 meV Im[Sigma]= 167.531203 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473717 meV Im[Sigma]= 167.235526 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 40 coord.: 0.1666667 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.206000 meV Im[Sigma]= 62.539924 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484177 meV Im[Sigma]= 65.234653 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755387 meV Im[Sigma]= 134.098993 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528974 meV Im[Sigma]= 142.415736 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 41 coord.: 0.1666667 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622222 meV Im[Sigma]= 68.210298 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103317 meV Im[Sigma]= 57.852930 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340433 meV Im[Sigma]= 120.236853 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264476 meV Im[Sigma]= 163.895917 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 42 coord.: 0.1666667 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034774 meV Im[Sigma]= 34.912362 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131647 meV Im[Sigma]= 135.236531 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454274 meV Im[Sigma]= 173.778357 meV Z= 1.035223 lam= -0.034025
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887917 meV Im[Sigma]= 86.616927 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 43 coord.: 0.1666667 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353917 meV Im[Sigma]= 17.272169 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918916 meV Im[Sigma]= 132.881808 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246260 meV Im[Sigma]= 113.309907 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246260 meV Im[Sigma]= 113.309907 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 44 coord.: 0.1666667 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522921 meV Im[Sigma]= 15.299267 meV Z= 0.997612 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317293 meV Im[Sigma]= 184.016141 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.606280 meV Im[Sigma]= 76.854867 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.606280 meV Im[Sigma]= 76.854867 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 45 coord.: 0.1666667 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034780 meV Im[Sigma]= 34.912365 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131650 meV Im[Sigma]= 135.236512 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454272 meV Im[Sigma]= 173.778343 meV Z= 1.035223 lam= -0.034025
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887918 meV Im[Sigma]= 86.616925 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 46 coord.: 0.1666667 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622277 meV Im[Sigma]= 68.210376 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103332 meV Im[Sigma]= 57.852956 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340416 meV Im[Sigma]= 120.236781 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264452 meV Im[Sigma]= 163.895969 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 47 coord.: 0.1666667 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205987 meV Im[Sigma]= 62.539802 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484163 meV Im[Sigma]= 65.234755 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755390 meV Im[Sigma]= 134.098977 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528959 meV Im[Sigma]= 142.415678 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 48 coord.: 0.1666667 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014210 meV Im[Sigma]= 43.223251 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958342 meV Im[Sigma]= 102.188956 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272071 meV Im[Sigma]= 167.531097 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473782 meV Im[Sigma]= 167.235447 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 49 coord.: 0.1666667 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103756 meV Im[Sigma]= 43.283105 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692546 meV Im[Sigma]= 102.512711 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488288 meV Im[Sigma]= 163.652759 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229630 meV Im[Sigma]= 166.719962 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 50 coord.: 0.1666667 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084163 meV Im[Sigma]= 34.876564 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541182 meV Im[Sigma]= 135.932794 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612049 meV Im[Sigma]= 170.382952 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.503146 meV Im[Sigma]= 85.834281 meV Z= 1.005285 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 51 coord.: 0.1666667 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014213 meV Im[Sigma]= 43.223250 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958348 meV Im[Sigma]= 102.188975 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272073 meV Im[Sigma]= 167.531090 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473803 meV Im[Sigma]= 167.235467 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 52 coord.: 0.1666667 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836312 meV Im[Sigma]= 72.505124 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613504 meV Im[Sigma]= 50.530054 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879594 meV Im[Sigma]= 87.563243 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626166 meV Im[Sigma]= 143.147065 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 53 coord.: 0.1666667 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865762 meV Im[Sigma]= 61.529026 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501824 meV Im[Sigma]= 67.452879 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378270 meV Im[Sigma]= 76.057310 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810826 meV Im[Sigma]= 109.182896 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 54 coord.: 0.1666667 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721513 meV Im[Sigma]= 72.550244 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814362 meV Im[Sigma]= 49.833623 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489395 meV Im[Sigma]= 87.638082 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725244 meV Im[Sigma]= 142.114122 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 55 coord.: 0.1666667 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865811 meV Im[Sigma]= 63.144029 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545115 meV Im[Sigma]= 65.716946 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060254 meV Im[Sigma]= 133.532747 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408456 meV Im[Sigma]= 139.503631 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 56 coord.: 0.1666667 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.636145 meV Im[Sigma]= 68.663705 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174088 meV Im[Sigma]= 57.646424 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807867 meV Im[Sigma]= 119.640521 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840457 meV Im[Sigma]= 161.383659 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 57 coord.: 0.1666667 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721518 meV Im[Sigma]= 72.550241 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814366 meV Im[Sigma]= 49.833626 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489392 meV Im[Sigma]= 87.638091 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725252 meV Im[Sigma]= 142.114132 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 58 coord.: 0.1666667 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305920 meV Im[Sigma]= 56.075992 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714522 meV Im[Sigma]= 56.833065 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546281 meV Im[Sigma]= 82.756273 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241431 meV Im[Sigma]= 80.025562 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 59 coord.: 0.1666667 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871279 meV Im[Sigma]= 79.955424 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492697 meV Im[Sigma]= 75.574685 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339330 meV Im[Sigma]= 41.486703 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462603 meV Im[Sigma]= 78.067723 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 60 coord.: 0.1666667 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541345 meV Im[Sigma]= 61.500133 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454925 meV Im[Sigma]= 66.905737 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849565 meV Im[Sigma]= 76.189315 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263621 meV Im[Sigma]= 108.409234 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 61 coord.: 0.1666667 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.636152 meV Im[Sigma]= 68.663616 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174043 meV Im[Sigma]= 57.646374 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807907 meV Im[Sigma]= 119.640438 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840515 meV Im[Sigma]= 161.383565 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 62 coord.: 0.1666667 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865834 meV Im[Sigma]= 63.143958 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545053 meV Im[Sigma]= 65.716996 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060207 meV Im[Sigma]= 133.532750 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408520 meV Im[Sigma]= 139.503500 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 63 coord.: 0.1666667 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541341 meV Im[Sigma]= 61.500135 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454929 meV Im[Sigma]= 66.905730 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849551 meV Im[Sigma]= 76.189312 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263622 meV Im[Sigma]= 108.409221 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 64 coord.: 0.1666667 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871311 meV Im[Sigma]= 79.955463 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492729 meV Im[Sigma]= 75.574702 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339313 meV Im[Sigma]= 41.486713 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462619 meV Im[Sigma]= 78.067609 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 65 coord.: 0.1666667 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305919 meV Im[Sigma]= 56.076024 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714546 meV Im[Sigma]= 56.833034 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546330 meV Im[Sigma]= 82.756221 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241449 meV Im[Sigma]= 80.025611 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 66 coord.: 0.1666667 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721526 meV Im[Sigma]= 72.550295 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814371 meV Im[Sigma]= 49.833580 meV Z= 0.996140 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489391 meV Im[Sigma]= 87.638115 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725293 meV Im[Sigma]= 142.114107 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 67 coord.: 0.1666667 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084211 meV Im[Sigma]= 34.876570 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541115 meV Im[Sigma]= 135.932670 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612073 meV Im[Sigma]= 170.382869 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.503106 meV Im[Sigma]= 85.834272 meV Z= 1.005285 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 68 coord.: 0.1666667 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103779 meV Im[Sigma]= 43.283061 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692545 meV Im[Sigma]= 102.512836 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488217 meV Im[Sigma]= 163.652545 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229745 meV Im[Sigma]= 166.719817 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 69 coord.: 0.1666667 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721519 meV Im[Sigma]= 72.550302 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814331 meV Im[Sigma]= 49.833565 meV Z= 0.996140 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489367 meV Im[Sigma]= 87.638111 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725312 meV Im[Sigma]= 142.114075 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 70 coord.: 0.1666667 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865743 meV Im[Sigma]= 61.529071 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501828 meV Im[Sigma]= 67.452776 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378329 meV Im[Sigma]= 76.057256 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810851 meV Im[Sigma]= 109.182957 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 71 coord.: 0.1666667 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836298 meV Im[Sigma]= 72.505161 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613529 meV Im[Sigma]= 50.530048 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879618 meV Im[Sigma]= 87.563205 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626129 meV Im[Sigma]= 143.147157 meV Z= 1.024969 lam= -0.024361
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 72 coord.: 0.1666667 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014239 meV Im[Sigma]= 43.223308 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958296 meV Im[Sigma]= 102.188887 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272085 meV Im[Sigma]= 167.531264 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473731 meV Im[Sigma]= 167.235608 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 73 coord.: 0.3333333 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.338042 meV Im[Sigma]= 40.533546 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643059 meV Im[Sigma]= 49.627599 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623758 meV Im[Sigma]= 145.976765 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623758 meV Im[Sigma]= 145.976765 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 74 coord.: 0.3333333 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014244 meV Im[Sigma]= 43.223320 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958255 meV Im[Sigma]= 102.188875 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272101 meV Im[Sigma]= 167.531190 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473716 meV Im[Sigma]= 167.235517 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 75 coord.: 0.3333333 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.929181 meV Im[Sigma]= 42.126948 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655825 meV Im[Sigma]= 108.547962 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860300 meV Im[Sigma]= 106.352820 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860300 meV Im[Sigma]= 106.352820 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 76 coord.: 0.3333333 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305925 meV Im[Sigma]= 56.076022 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714509 meV Im[Sigma]= 56.833021 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546295 meV Im[Sigma]= 82.756221 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241409 meV Im[Sigma]= 80.025573 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 77 coord.: 0.3333333 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580620 meV Im[Sigma]= 60.621543 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301478 meV Im[Sigma]= 65.094138 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604541 meV Im[Sigma]= 39.545516 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355643 meV Im[Sigma]= 124.564095 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 78 coord.: 0.3333333 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622277 meV Im[Sigma]= 68.210383 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103329 meV Im[Sigma]= 57.852959 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340417 meV Im[Sigma]= 120.236792 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264444 meV Im[Sigma]= 163.895957 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 79 coord.: 0.3333333 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005485 meV Im[Sigma]= 43.008685 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493023 meV Im[Sigma]= 103.624443 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.957017 meV Im[Sigma]= 163.846231 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524726 meV Im[Sigma]= 170.824156 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 80 coord.: 0.3333333 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034781 meV Im[Sigma]= 34.912364 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131651 meV Im[Sigma]= 135.236501 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454271 meV Im[Sigma]= 173.778357 meV Z= 1.035223 lam= -0.034025
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887902 meV Im[Sigma]= 86.616911 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 81 coord.: 0.3333333 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005425 meV Im[Sigma]= 43.008849 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493141 meV Im[Sigma]= 103.624382 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956985 meV Im[Sigma]= 163.846099 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524877 meV Im[Sigma]= 170.824045 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 82 coord.: 0.3333333 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836299 meV Im[Sigma]= 72.505170 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613498 meV Im[Sigma]= 50.530037 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879578 meV Im[Sigma]= 87.563198 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626167 meV Im[Sigma]= 143.147109 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 83 coord.: 0.3333333 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809456 meV Im[Sigma]= 61.804006 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747645 meV Im[Sigma]= 66.399208 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527527 meV Im[Sigma]= 76.767576 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744149 meV Im[Sigma]= 111.082209 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 84 coord.: 0.3333333 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836311 meV Im[Sigma]= 72.505127 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613502 meV Im[Sigma]= 50.530052 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879592 meV Im[Sigma]= 87.563234 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626164 meV Im[Sigma]= 143.147044 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 85 coord.: 0.3333333 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.929176 meV Im[Sigma]= 42.126919 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655805 meV Im[Sigma]= 108.548029 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860274 meV Im[Sigma]= 106.352858 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860274 meV Im[Sigma]= 106.352858 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 86 coord.: 0.3333333 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014217 meV Im[Sigma]= 43.223248 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958345 meV Im[Sigma]= 102.188971 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272077 meV Im[Sigma]= 167.531094 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473797 meV Im[Sigma]= 167.235453 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 87 coord.: 0.3333333 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337955 meV Im[Sigma]= 40.533583 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643116 meV Im[Sigma]= 49.627616 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623762 meV Im[Sigma]= 145.976655 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623762 meV Im[Sigma]= 145.976655 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 88 coord.: 0.3333333 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622225 meV Im[Sigma]= 68.210301 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103309 meV Im[Sigma]= 57.852938 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340440 meV Im[Sigma]= 120.236830 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264491 meV Im[Sigma]= 163.895931 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 89 coord.: 0.3333333 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580619 meV Im[Sigma]= 60.621541 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301478 meV Im[Sigma]= 65.094139 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604551 meV Im[Sigma]= 39.545516 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355640 meV Im[Sigma]= 124.564111 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 90 coord.: 0.3333333 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305910 meV Im[Sigma]= 56.075997 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714521 meV Im[Sigma]= 56.833060 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546277 meV Im[Sigma]= 82.756275 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241432 meV Im[Sigma]= 80.025541 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 91 coord.: 0.3333333 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220798 meV Im[Sigma]= 56.067110 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333192 meV Im[Sigma]= 57.067703 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004954 meV Im[Sigma]= 83.964265 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.795989 meV Im[Sigma]= 78.112055 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 92 coord.: 0.3333333 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721519 meV Im[Sigma]= 72.550244 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814363 meV Im[Sigma]= 49.833624 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489390 meV Im[Sigma]= 87.638088 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725254 meV Im[Sigma]= 142.114141 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 93 coord.: 0.3333333 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565389 meV Im[Sigma]= 68.248264 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255594 meV Im[Sigma]= 57.760629 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487788 meV Im[Sigma]= 121.320657 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741260 meV Im[Sigma]= 161.648214 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 94 coord.: 0.3333333 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205991 meV Im[Sigma]= 62.539808 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484168 meV Im[Sigma]= 65.234763 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755396 meV Im[Sigma]= 134.099017 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528964 meV Im[Sigma]= 142.415662 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 95 coord.: 0.3333333 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809456 meV Im[Sigma]= 61.804006 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747651 meV Im[Sigma]= 66.399207 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527530 meV Im[Sigma]= 76.767581 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744146 meV Im[Sigma]= 111.082211 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 96 coord.: 0.3333333 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871308 meV Im[Sigma]= 79.955450 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492725 meV Im[Sigma]= 75.574701 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339296 meV Im[Sigma]= 41.486709 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462611 meV Im[Sigma]= 78.067609 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 97 coord.: 0.3333333 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525392 meV Im[Sigma]= 60.328373 meV Z= 1.003539 lam= -0.003526
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928458 meV Im[Sigma]= 64.847491 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042409 meV Im[Sigma]= 40.766918 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675494 meV Im[Sigma]= 121.276131 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 98 coord.: 0.3333333 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541346 meV Im[Sigma]= 61.500134 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454918 meV Im[Sigma]= 66.905739 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849551 meV Im[Sigma]= 76.189315 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263623 meV Im[Sigma]= 108.409235 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 99 coord.: 0.3333333 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525400 meV Im[Sigma]= 60.328419 meV Z= 1.003539 lam= -0.003527
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928411 meV Im[Sigma]= 64.847496 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042415 meV Im[Sigma]= 40.766942 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675462 meV Im[Sigma]= 121.276139 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 100 coord.: 0.3333333 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865767 meV Im[Sigma]= 61.529030 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501825 meV Im[Sigma]= 67.452882 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378270 meV Im[Sigma]= 76.057314 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810830 meV Im[Sigma]= 109.182902 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 101 coord.: 0.3333333 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580619 meV Im[Sigma]= 60.621543 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301477 meV Im[Sigma]= 65.094139 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604540 meV Im[Sigma]= 39.545514 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355637 meV Im[Sigma]= 124.564105 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 102 coord.: 0.3333333 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865750 meV Im[Sigma]= 61.529073 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501819 meV Im[Sigma]= 67.452771 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378328 meV Im[Sigma]= 76.057258 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810853 meV Im[Sigma]= 109.182953 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 103 coord.: 0.3333333 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565387 meV Im[Sigma]= 68.248308 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255575 meV Im[Sigma]= 57.760590 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487763 meV Im[Sigma]= 121.320702 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741217 meV Im[Sigma]= 161.648109 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 104 coord.: 0.3333333 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721525 meV Im[Sigma]= 72.550297 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814337 meV Im[Sigma]= 49.833571 meV Z= 0.996140 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489363 meV Im[Sigma]= 87.638117 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725317 meV Im[Sigma]= 142.114067 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 105 coord.: 0.3333333 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220821 meV Im[Sigma]= 56.067248 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333179 meV Im[Sigma]= 57.067639 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004911 meV Im[Sigma]= 83.964420 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.795981 meV Im[Sigma]= 78.112114 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 106 coord.: 0.3333333 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871280 meV Im[Sigma]= 79.955421 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492690 meV Im[Sigma]= 75.574685 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339324 meV Im[Sigma]= 41.486703 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462597 meV Im[Sigma]= 78.067710 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 107 coord.: 0.3333333 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809465 meV Im[Sigma]= 61.804012 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747644 meV Im[Sigma]= 66.399209 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527555 meV Im[Sigma]= 76.767592 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744141 meV Im[Sigma]= 111.082214 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 108 coord.: 0.3333333 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.206000 meV Im[Sigma]= 62.539924 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484184 meV Im[Sigma]= 65.234652 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755380 meV Im[Sigma]= 134.098997 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528970 meV Im[Sigma]= 142.415763 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 109 coord.: 0.5000000 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.6077 eV Re[Sigma]= -40.965134 meV Im[Sigma]= 59.573427 meV Z= 1.004764 lam= -0.004742
|
|
E( 2 )= -14.0678 eV Re[Sigma]= -10.055277 meV Im[Sigma]= 62.457981 meV Z= 1.003648 lam= -0.003634
|
|
E( 3 )= -2.9614 eV Re[Sigma]= 54.148042 meV Im[Sigma]= 173.017835 meV Z= 1.045793 lam= -0.043788
|
|
E( 4 )= -2.9614 eV Re[Sigma]= 54.148042 meV Im[Sigma]= 173.017835 meV Z= 1.045793 lam= -0.043788
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 110 coord.: 0.5000000 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.206003 meV Im[Sigma]= 62.539922 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484180 meV Im[Sigma]= 65.234648 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755391 meV Im[Sigma]= 134.098968 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528970 meV Im[Sigma]= 142.415734 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 111 coord.: 0.5000000 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305926 meV Im[Sigma]= 56.076021 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714508 meV Im[Sigma]= 56.833014 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546303 meV Im[Sigma]= 82.756228 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241414 meV Im[Sigma]= 80.025573 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 112 coord.: 0.5000000 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.8708 eV Re[Sigma]= -28.997461 meV Im[Sigma]= 63.141363 meV Z= 1.000478 lam= -0.000478
|
|
E( 2 )= -11.9934 eV Re[Sigma]= -20.805390 meV Im[Sigma]= 78.314764 meV Z= 1.012449 lam= -0.012296
|
|
E( 3 )= -6.9896 eV Re[Sigma]= -4.186544 meV Im[Sigma]= 70.001538 meV Z= 1.014673 lam= -0.014461
|
|
E( 4 )= -6.9896 eV Re[Sigma]= -4.186544 meV Im[Sigma]= 70.001538 meV Z= 1.014673 lam= -0.014461
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 113 coord.: 0.5000000 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305907 meV Im[Sigma]= 56.075998 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714547 meV Im[Sigma]= 56.833084 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546309 meV Im[Sigma]= 82.756290 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241431 meV Im[Sigma]= 80.025538 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 114 coord.: 0.5000000 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205991 meV Im[Sigma]= 62.539809 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484176 meV Im[Sigma]= 65.234768 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755385 meV Im[Sigma]= 134.099003 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528962 meV Im[Sigma]= 142.415657 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 115 coord.: 0.5000000 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.223121 meV Im[Sigma]= 63.285719 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336939 meV Im[Sigma]= 65.620874 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103967 meV Im[Sigma]= 135.508436 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247098 meV Im[Sigma]= 140.527509 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 116 coord.: 0.5000000 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622277 meV Im[Sigma]= 68.210383 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103329 meV Im[Sigma]= 57.852955 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340413 meV Im[Sigma]= 120.236769 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264438 meV Im[Sigma]= 163.895946 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 117 coord.: 0.5000000 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836299 meV Im[Sigma]= 72.505172 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613501 meV Im[Sigma]= 50.530034 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879583 meV Im[Sigma]= 87.563186 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626164 meV Im[Sigma]= 143.147094 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 118 coord.: 0.5000000 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507419 meV Im[Sigma]= 56.052956 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769521 meV Im[Sigma]= 57.168106 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406441 meV Im[Sigma]= 84.736821 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762679 meV Im[Sigma]= 78.309587 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 119 coord.: 0.5000000 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871308 meV Im[Sigma]= 79.955458 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492727 meV Im[Sigma]= 75.574705 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339295 meV Im[Sigma]= 41.486712 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462606 meV Im[Sigma]= 78.067612 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 120 coord.: 0.5000000 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865766 meV Im[Sigma]= 61.529032 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501824 meV Im[Sigma]= 67.452883 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378274 meV Im[Sigma]= 76.057317 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810834 meV Im[Sigma]= 109.182887 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 121 coord.: 0.5000000 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507427 meV Im[Sigma]= 56.053015 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769505 meV Im[Sigma]= 57.168068 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406465 meV Im[Sigma]= 84.736945 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762655 meV Im[Sigma]= 78.309539 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 122 coord.: 0.5000000 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836316 meV Im[Sigma]= 72.505125 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613502 meV Im[Sigma]= 50.530052 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879593 meV Im[Sigma]= 87.563228 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626167 meV Im[Sigma]= 143.147047 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 123 coord.: 0.5000000 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622227 meV Im[Sigma]= 68.210300 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103311 meV Im[Sigma]= 57.852937 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340437 meV Im[Sigma]= 120.236824 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264482 meV Im[Sigma]= 163.895905 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 124 coord.: 0.5000000 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.223063 meV Im[Sigma]= 63.285632 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336934 meV Im[Sigma]= 65.620821 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103954 meV Im[Sigma]= 135.508620 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247147 meV Im[Sigma]= 140.527425 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 125 coord.: 0.5000000 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865748 meV Im[Sigma]= 61.529073 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501827 meV Im[Sigma]= 67.452774 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378317 meV Im[Sigma]= 76.057259 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810858 meV Im[Sigma]= 109.182954 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 126 coord.: 0.5000000 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871276 meV Im[Sigma]= 79.955415 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492692 meV Im[Sigma]= 75.574684 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339320 meV Im[Sigma]= 41.486703 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462598 meV Im[Sigma]= 78.067715 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 127 coord.: 0.5000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.8708 eV Re[Sigma]= -28.997456 meV Im[Sigma]= 63.141360 meV Z= 1.000478 lam= -0.000478
|
|
E( 2 )= -11.9934 eV Re[Sigma]= -20.805395 meV Im[Sigma]= 78.314761 meV Z= 1.012449 lam= -0.012296
|
|
E( 3 )= -6.9896 eV Re[Sigma]= -4.186544 meV Im[Sigma]= 70.001535 meV Z= 1.014673 lam= -0.014461
|
|
E( 4 )= -6.9896 eV Re[Sigma]= -4.186544 meV Im[Sigma]= 70.001535 meV Z= 1.014673 lam= -0.014461
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 128 coord.: 0.5000000 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305920 meV Im[Sigma]= 56.075995 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714522 meV Im[Sigma]= 56.833058 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546288 meV Im[Sigma]= 82.756278 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241428 meV Im[Sigma]= 80.025531 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 129 coord.: 0.5000000 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205996 meV Im[Sigma]= 62.539810 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484167 meV Im[Sigma]= 65.234754 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755393 meV Im[Sigma]= 134.099007 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528966 meV Im[Sigma]= 142.415655 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 130 coord.: 0.5000000 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.6077 eV Re[Sigma]= -40.965134 meV Im[Sigma]= 59.573430 meV Z= 1.004764 lam= -0.004742
|
|
E( 2 )= -14.0678 eV Re[Sigma]= -10.055283 meV Im[Sigma]= 62.457976 meV Z= 1.003648 lam= -0.003634
|
|
E( 3 )= -2.9614 eV Re[Sigma]= 54.148053 meV Im[Sigma]= 173.017860 meV Z= 1.045793 lam= -0.043788
|
|
E( 4 )= -2.9614 eV Re[Sigma]= 54.148053 meV Im[Sigma]= 173.017860 meV Z= 1.045793 lam= -0.043788
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 131 coord.: 0.5000000 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205997 meV Im[Sigma]= 62.539924 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484194 meV Im[Sigma]= 65.234649 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755389 meV Im[Sigma]= 134.098995 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528973 meV Im[Sigma]= 142.415763 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 132 coord.: 0.5000000 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305917 meV Im[Sigma]= 56.076022 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714536 meV Im[Sigma]= 56.833037 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546316 meV Im[Sigma]= 82.756230 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241421 meV Im[Sigma]= 80.025582 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 133 coord.: 0.5000000 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507414 meV Im[Sigma]= 56.052961 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769546 meV Im[Sigma]= 57.168111 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406445 meV Im[Sigma]= 84.736799 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762715 meV Im[Sigma]= 78.309617 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 134 coord.: 0.5000000 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871308 meV Im[Sigma]= 79.955456 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492726 meV Im[Sigma]= 75.574705 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339302 meV Im[Sigma]= 41.486714 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462616 meV Im[Sigma]= 78.067605 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 135 coord.: 0.5000000 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865768 meV Im[Sigma]= 61.529031 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501830 meV Im[Sigma]= 67.452874 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378262 meV Im[Sigma]= 76.057311 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810831 meV Im[Sigma]= 109.182910 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 136 coord.: 0.5000000 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.223121 meV Im[Sigma]= 63.285711 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336954 meV Im[Sigma]= 65.620866 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103965 meV Im[Sigma]= 135.508425 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247108 meV Im[Sigma]= 140.527578 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 137 coord.: 0.5000000 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622275 meV Im[Sigma]= 68.210379 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103346 meV Im[Sigma]= 57.852953 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340412 meV Im[Sigma]= 120.236803 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264431 meV Im[Sigma]= 163.895958 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 138 coord.: 0.5000000 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836300 meV Im[Sigma]= 72.505168 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613528 meV Im[Sigma]= 50.530046 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879598 meV Im[Sigma]= 87.563192 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626142 meV Im[Sigma]= 143.147114 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 139 coord.: 0.5000000 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.223061 meV Im[Sigma]= 63.285633 meV Z= 1.004601 lam= -0.004580
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.336939 meV Im[Sigma]= 65.620816 meV Z= 1.008719 lam= -0.008644
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.103950 meV Im[Sigma]= 135.508609 meV Z= 1.018357 lam= -0.018026
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.247148 meV Im[Sigma]= 140.527453 meV Z= 1.024754 lam= -0.024156
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 140 coord.: 0.5000000 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865749 meV Im[Sigma]= 61.529072 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501828 meV Im[Sigma]= 67.452769 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378307 meV Im[Sigma]= 76.057250 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810854 meV Im[Sigma]= 109.182969 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 141 coord.: 0.5000000 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871275 meV Im[Sigma]= 79.955421 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492691 meV Im[Sigma]= 75.574688 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339326 meV Im[Sigma]= 41.486709 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462606 meV Im[Sigma]= 78.067712 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 142 coord.: 0.5000000 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.507419 meV Im[Sigma]= 56.053019 meV Z= 1.000150 lam= -0.000150
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.769529 meV Im[Sigma]= 57.168080 meV Z= 1.000424 lam= -0.000424
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.406464 meV Im[Sigma]= 84.736931 meV Z= 1.018885 lam= -0.018535
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.762689 meV Im[Sigma]= 78.309576 meV Z= 1.002730 lam= -0.002723
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 143 coord.: 0.5000000 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836316 meV Im[Sigma]= 72.505121 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613532 meV Im[Sigma]= 50.530069 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879606 meV Im[Sigma]= 87.563235 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626153 meV Im[Sigma]= 143.147070 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 144 coord.: 0.5000000 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622226 meV Im[Sigma]= 68.210296 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103317 meV Im[Sigma]= 57.852937 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340437 meV Im[Sigma]= 120.236853 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264476 meV Im[Sigma]= 163.895911 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 145 coord.: 0.6666667 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.337951 meV Im[Sigma]= 40.533570 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643126 meV Im[Sigma]= 49.627610 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623754 meV Im[Sigma]= 145.976642 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623754 meV Im[Sigma]= 145.976642 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 146 coord.: 0.6666667 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622221 meV Im[Sigma]= 68.210292 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103321 meV Im[Sigma]= 57.852927 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340443 meV Im[Sigma]= 120.236809 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264481 meV Im[Sigma]= 163.895931 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 147 coord.: 0.6666667 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580616 meV Im[Sigma]= 60.621544 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301481 meV Im[Sigma]= 65.094138 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604544 meV Im[Sigma]= 39.545508 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355636 meV Im[Sigma]= 124.564108 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 148 coord.: 0.6666667 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305909 meV Im[Sigma]= 56.076002 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714531 meV Im[Sigma]= 56.833078 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546324 meV Im[Sigma]= 82.756282 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241437 meV Im[Sigma]= 80.025543 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 149 coord.: 0.6666667 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.929180 meV Im[Sigma]= 42.126914 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655842 meV Im[Sigma]= 108.548033 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860232 meV Im[Sigma]= 106.352890 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860232 meV Im[Sigma]= 106.352890 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 150 coord.: 0.6666667 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014218 meV Im[Sigma]= 43.223232 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958385 meV Im[Sigma]= 102.188970 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272070 meV Im[Sigma]= 167.531102 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473796 meV Im[Sigma]= 167.235470 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 151 coord.: 0.6666667 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565386 meV Im[Sigma]= 68.248265 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255597 meV Im[Sigma]= 57.760631 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487782 meV Im[Sigma]= 121.320662 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741232 meV Im[Sigma]= 161.648168 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 152 coord.: 0.6666667 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205986 meV Im[Sigma]= 62.539804 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484168 meV Im[Sigma]= 65.234757 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755387 meV Im[Sigma]= 134.098950 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528960 meV Im[Sigma]= 142.415668 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 153 coord.: 0.6666667 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809453 meV Im[Sigma]= 61.804008 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747647 meV Im[Sigma]= 66.399202 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527525 meV Im[Sigma]= 76.767571 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744142 meV Im[Sigma]= 111.082205 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 154 coord.: 0.6666667 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871308 meV Im[Sigma]= 79.955457 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492725 meV Im[Sigma]= 75.574703 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339304 meV Im[Sigma]= 41.486711 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462616 meV Im[Sigma]= 78.067602 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 155 coord.: 0.6666667 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220796 meV Im[Sigma]= 56.067109 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333211 meV Im[Sigma]= 57.067715 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004953 meV Im[Sigma]= 83.964251 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796022 meV Im[Sigma]= 78.112081 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 156 coord.: 0.6666667 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721519 meV Im[Sigma]= 72.550241 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814386 meV Im[Sigma]= 49.833634 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489405 meV Im[Sigma]= 87.638095 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725239 meV Im[Sigma]= 142.114131 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 157 coord.: 0.6666667 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525400 meV Im[Sigma]= 60.328419 meV Z= 1.003539 lam= -0.003527
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928411 meV Im[Sigma]= 64.847495 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042415 meV Im[Sigma]= 40.766942 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675464 meV Im[Sigma]= 121.276129 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 158 coord.: 0.6666667 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865764 meV Im[Sigma]= 61.529028 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501817 meV Im[Sigma]= 67.452883 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378268 meV Im[Sigma]= 76.057316 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810832 meV Im[Sigma]= 109.182892 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 159 coord.: 0.6666667 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580620 meV Im[Sigma]= 60.621542 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301479 meV Im[Sigma]= 65.094138 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604555 meV Im[Sigma]= 39.545517 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355641 meV Im[Sigma]= 124.564108 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 160 coord.: 0.6666667 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865750 meV Im[Sigma]= 61.529072 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501825 meV Im[Sigma]= 67.452770 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378317 meV Im[Sigma]= 76.057259 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810853 meV Im[Sigma]= 109.182949 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 161 coord.: 0.6666667 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.525392 meV Im[Sigma]= 60.328373 meV Z= 1.003539 lam= -0.003526
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -14.928460 meV Im[Sigma]= 64.847491 meV Z= 1.006733 lam= -0.006688
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.042398 meV Im[Sigma]= 40.766915 meV Z= 0.996246 lam= 0.003769
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 11.675498 meV Im[Sigma]= 121.276128 meV Z= 1.015918 lam= -0.015669
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 162 coord.: 0.6666667 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541348 meV Im[Sigma]= 61.500131 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454915 meV Im[Sigma]= 66.905733 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849560 meV Im[Sigma]= 76.189314 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263627 meV Im[Sigma]= 108.409241 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 163 coord.: 0.6666667 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.220817 meV Im[Sigma]= 56.067251 meV Z= 1.000168 lam= -0.000168
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.333203 meV Im[Sigma]= 57.067641 meV Z= 1.000464 lam= -0.000464
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -11.004914 meV Im[Sigma]= 83.964401 meV Z= 1.018399 lam= -0.018067
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -4.796015 meV Im[Sigma]= 78.112128 meV Z= 1.002530 lam= -0.002523
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 164 coord.: 0.6666667 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871276 meV Im[Sigma]= 79.955422 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492694 meV Im[Sigma]= 75.574684 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339325 meV Im[Sigma]= 41.486698 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462604 meV Im[Sigma]= 78.067704 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 165 coord.: 0.6666667 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809457 meV Im[Sigma]= 61.804009 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747653 meV Im[Sigma]= 66.399200 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527528 meV Im[Sigma]= 76.767579 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744142 meV Im[Sigma]= 111.082204 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 166 coord.: 0.6666667 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205998 meV Im[Sigma]= 62.539924 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484191 meV Im[Sigma]= 65.234640 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755386 meV Im[Sigma]= 134.098985 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528968 meV Im[Sigma]= 142.415770 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 167 coord.: 0.6666667 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.565381 meV Im[Sigma]= 68.248309 meV Z= 1.015117 lam= -0.014892
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.255583 meV Im[Sigma]= 57.760583 meV Z= 1.005393 lam= -0.005364
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 0.487752 meV Im[Sigma]= 121.320720 meV Z= 1.022859 lam= -0.022348
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.741212 meV Im[Sigma]= 161.648113 meV Z= 1.042872 lam= -0.041109
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 168 coord.: 0.6666667 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721519 meV Im[Sigma]= 72.550295 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814358 meV Im[Sigma]= 49.833573 meV Z= 0.996140 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489383 meV Im[Sigma]= 87.638112 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725306 meV Im[Sigma]= 142.114087 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 169 coord.: 0.6666667 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -17.3646 eV Re[Sigma]= -58.929186 meV Im[Sigma]= 42.126942 meV Z= 0.994716 lam= 0.005312
|
|
E( 2 )= -6.7590 eV Re[Sigma]= -15.655873 meV Im[Sigma]= 108.547975 meV Z= 1.011615 lam= -0.011482
|
|
E( 3 )= -5.2110 eV Re[Sigma]= 2.860255 meV Im[Sigma]= 106.352849 meV Z= 1.019113 lam= -0.018755
|
|
E( 4 )= -5.2110 eV Re[Sigma]= 2.860255 meV Im[Sigma]= 106.352849 meV Z= 1.019113 lam= -0.018755
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 170 coord.: 0.6666667 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305918 meV Im[Sigma]= 56.076024 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714519 meV Im[Sigma]= 56.833032 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546347 meV Im[Sigma]= 82.756225 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241420 meV Im[Sigma]= 80.025574 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 171 coord.: 0.6666667 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.7489 eV Re[Sigma]= -39.580616 meV Im[Sigma]= 60.621544 meV Z= 1.003810 lam= -0.003796
|
|
E( 2 )= -10.6632 eV Re[Sigma]= -15.301482 meV Im[Sigma]= 65.094138 meV Z= 1.006752 lam= -0.006706
|
|
E( 3 )= -9.4579 eV Re[Sigma]= 2.604542 meV Im[Sigma]= 39.545507 meV Z= 0.995881 lam= 0.004136
|
|
E( 4 )= -4.5555 eV Re[Sigma]= 12.355640 meV Im[Sigma]= 124.564097 meV Z= 1.016622 lam= -0.016350
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 172 coord.: 0.6666667 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622270 meV Im[Sigma]= 68.210373 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103344 meV Im[Sigma]= 57.852947 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340419 meV Im[Sigma]= 120.236785 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264445 meV Im[Sigma]= 163.895967 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 173 coord.: 0.6666667 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.3978 eV Re[Sigma]= -56.338035 meV Im[Sigma]= 40.533533 meV Z= 1.002330 lam= -0.002325
|
|
E( 2 )= -9.2191 eV Re[Sigma]= -13.643071 meV Im[Sigma]= 49.627597 meV Z= 0.997292 lam= 0.002716
|
|
E( 3 )= -2.0907 eV Re[Sigma]= 96.623761 meV Im[Sigma]= 145.976775 meV Z= 1.021935 lam= -0.021464
|
|
E( 4 )= -2.0907 eV Re[Sigma]= 96.623761 meV Im[Sigma]= 145.976775 meV Z= 1.021935 lam= -0.021464
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 174 coord.: 0.6666667 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014242 meV Im[Sigma]= 43.223305 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958295 meV Im[Sigma]= 102.188884 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272095 meV Im[Sigma]= 167.531218 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473722 meV Im[Sigma]= 167.235562 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 175 coord.: 0.6666667 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005419 meV Im[Sigma]= 43.008833 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493149 meV Im[Sigma]= 103.624402 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.956984 meV Im[Sigma]= 163.846176 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524874 meV Im[Sigma]= 170.824078 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 176 coord.: 0.6666667 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836298 meV Im[Sigma]= 72.505160 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613514 meV Im[Sigma]= 50.530046 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879597 meV Im[Sigma]= 87.563200 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626147 meV Im[Sigma]= 143.147157 meV Z= 1.024969 lam= -0.024361
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 177 coord.: 0.6666667 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.809458 meV Im[Sigma]= 61.804010 meV Z= 1.001409 lam= -0.001407
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.747638 meV Im[Sigma]= 66.399210 meV Z= 1.009667 lam= -0.009575
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.527564 meV Im[Sigma]= 76.767613 meV Z= 1.006441 lam= -0.006400
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 1.744150 meV Im[Sigma]= 111.082203 meV Z= 1.020936 lam= -0.020507
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 178 coord.: 0.6666667 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836312 meV Im[Sigma]= 72.505117 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613516 meV Im[Sigma]= 50.530068 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879606 meV Im[Sigma]= 87.563249 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626147 meV Im[Sigma]= 143.147079 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 179 coord.: 0.6666667 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.005476 meV Im[Sigma]= 43.008669 meV Z= 1.007519 lam= -0.007463
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.493029 meV Im[Sigma]= 103.624491 meV Z= 1.018621 lam= -0.018280
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.957015 meV Im[Sigma]= 163.846311 meV Z= 1.034365 lam= -0.033223
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.524712 meV Im[Sigma]= 170.824158 meV Z= 1.043891 lam= -0.042045
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 180 coord.: 0.6666667 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034770 meV Im[Sigma]= 34.912351 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131659 meV Im[Sigma]= 135.236566 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454266 meV Im[Sigma]= 173.778324 meV Z= 1.035223 lam= -0.034025
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887896 meV Im[Sigma]= 86.616905 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 181 coord.: 0.8333333 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522916 meV Im[Sigma]= 15.299264 meV Z= 0.997612 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317271 meV Im[Sigma]= 184.016057 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.606291 meV Im[Sigma]= 76.854873 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.606291 meV Im[Sigma]= 76.854873 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 182 coord.: 0.8333333 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034774 meV Im[Sigma]= 34.912365 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131635 meV Im[Sigma]= 135.236493 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454269 meV Im[Sigma]= 173.778331 meV Z= 1.035223 lam= -0.034025
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887930 meV Im[Sigma]= 86.616939 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 183 coord.: 0.8333333 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622275 meV Im[Sigma]= 68.210385 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103325 meV Im[Sigma]= 57.852955 meV Z= 1.005376 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340430 meV Im[Sigma]= 120.236779 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264451 meV Im[Sigma]= 163.895981 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 184 coord.: 0.8333333 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205989 meV Im[Sigma]= 62.539811 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484164 meV Im[Sigma]= 65.234763 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755396 meV Im[Sigma]= 134.099016 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528956 meV Im[Sigma]= 142.415665 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 185 coord.: 0.8333333 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014209 meV Im[Sigma]= 43.223239 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958356 meV Im[Sigma]= 102.188960 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272065 meV Im[Sigma]= 167.531095 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473798 meV Im[Sigma]= 167.235512 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 186 coord.: 0.8333333 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353911 meV Im[Sigma]= 17.272161 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918933 meV Im[Sigma]= 132.881811 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246254 meV Im[Sigma]= 113.309911 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246254 meV Im[Sigma]= 113.309911 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 187 coord.: 0.8333333 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084159 meV Im[Sigma]= 34.876555 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541198 meV Im[Sigma]= 135.932801 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612047 meV Im[Sigma]= 170.382947 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.503135 meV Im[Sigma]= 85.834273 meV Z= 1.005285 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 188 coord.: 0.8333333 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014209 meV Im[Sigma]= 43.223247 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958348 meV Im[Sigma]= 102.188962 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272070 meV Im[Sigma]= 167.531082 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473780 meV Im[Sigma]= 167.235442 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 189 coord.: 0.8333333 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836309 meV Im[Sigma]= 72.505129 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613501 meV Im[Sigma]= 50.530053 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879593 meV Im[Sigma]= 87.563236 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626159 meV Im[Sigma]= 143.147053 meV Z= 1.024969 lam= -0.024360
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 190 coord.: 0.8333333 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865759 meV Im[Sigma]= 61.529029 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501829 meV Im[Sigma]= 67.452883 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378281 meV Im[Sigma]= 76.057318 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810830 meV Im[Sigma]= 109.182889 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 191 coord.: 0.8333333 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721519 meV Im[Sigma]= 72.550237 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814371 meV Im[Sigma]= 49.833630 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489410 meV Im[Sigma]= 87.638091 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725233 meV Im[Sigma]= 142.114153 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 192 coord.: 0.8333333 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103756 meV Im[Sigma]= 43.283091 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692559 meV Im[Sigma]= 102.512719 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488278 meV Im[Sigma]= 163.652838 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229630 meV Im[Sigma]= 166.719968 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 193 coord.: 0.8333333 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.636144 meV Im[Sigma]= 68.663700 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174093 meV Im[Sigma]= 57.646425 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807863 meV Im[Sigma]= 119.640540 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840459 meV Im[Sigma]= 161.383648 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 194 coord.: 0.8333333 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721515 meV Im[Sigma]= 72.550244 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814367 meV Im[Sigma]= 49.833625 meV Z= 0.996141 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489391 meV Im[Sigma]= 87.638094 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725248 meV Im[Sigma]= 142.114119 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 195 coord.: 0.8333333 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305913 meV Im[Sigma]= 56.075997 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714521 meV Im[Sigma]= 56.833060 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546278 meV Im[Sigma]= 82.756272 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241434 meV Im[Sigma]= 80.025563 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 196 coord.: 0.8333333 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871280 meV Im[Sigma]= 79.955424 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492694 meV Im[Sigma]= 75.574684 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339330 meV Im[Sigma]= 41.486704 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462605 meV Im[Sigma]= 78.067720 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 197 coord.: 0.8333333 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541349 meV Im[Sigma]= 61.500133 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454923 meV Im[Sigma]= 66.905738 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849569 meV Im[Sigma]= 76.189318 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263620 meV Im[Sigma]= 108.409244 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 198 coord.: 0.8333333 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865814 meV Im[Sigma]= 63.144024 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545116 meV Im[Sigma]= 65.716945 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060250 meV Im[Sigma]= 133.532762 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408464 meV Im[Sigma]= 139.503661 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 199 coord.: 0.8333333 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -39.865835 meV Im[Sigma]= 63.143948 meV Z= 1.004350 lam= -0.004331
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.545049 meV Im[Sigma]= 65.716984 meV Z= 1.008844 lam= -0.008767
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 13.060206 meV Im[Sigma]= 133.532757 meV Z= 1.018110 lam= -0.017788
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.408521 meV Im[Sigma]= 139.503535 meV Z= 1.024600 lam= -0.024009
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 200 coord.: 0.8333333 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.541345 meV Im[Sigma]= 61.500135 meV Z= 1.001086 lam= -0.001085
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.454927 meV Im[Sigma]= 66.905726 meV Z= 1.010113 lam= -0.010012
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -18.849548 meV Im[Sigma]= 76.189309 meV Z= 1.006297 lam= -0.006257
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 3.263620 meV Im[Sigma]= 108.409240 meV Z= 1.020209 lam= -0.019809
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 201 coord.: 0.8333333 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -12.0052 eV Re[Sigma]= -24.871310 meV Im[Sigma]= 79.955464 meV Z= 1.015946 lam= -0.015696
|
|
E( 2 )= -11.7636 eV Re[Sigma]= -23.492729 meV Im[Sigma]= 75.574702 meV Z= 1.006778 lam= -0.006733
|
|
E( 3 )= -8.4117 eV Re[Sigma]= -8.339310 meV Im[Sigma]= 41.486717 meV Z= 0.992729 lam= 0.007325
|
|
E( 4 )= -7.0563 eV Re[Sigma]= -3.462617 meV Im[Sigma]= 78.067608 meV Z= 1.016948 lam= -0.016665
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 202 coord.: 0.8333333 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -14.5793 eV Re[Sigma]= -37.305915 meV Im[Sigma]= 56.076024 meV Z= 1.000191 lam= -0.000191
|
|
E( 2 )= -10.2664 eV Re[Sigma]= -12.714548 meV Im[Sigma]= 56.833032 meV Z= 1.000355 lam= -0.000355
|
|
E( 3 )= -7.2955 eV Re[Sigma]= -10.546314 meV Im[Sigma]= 82.756213 meV Z= 1.018010 lam= -0.017692
|
|
E( 4 )= -5.9070 eV Re[Sigma]= -5.241450 meV Im[Sigma]= 80.025612 meV Z= 1.002837 lam= -0.002829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 203 coord.: 0.8333333 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721520 meV Im[Sigma]= 72.550292 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814370 meV Im[Sigma]= 49.833579 meV Z= 0.996140 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489395 meV Im[Sigma]= 87.638107 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725294 meV Im[Sigma]= 142.114110 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 204 coord.: 0.8333333 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.636143 meV Im[Sigma]= 68.663608 meV Z= 1.015239 lam= -0.015010
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.174045 meV Im[Sigma]= 57.646368 meV Z= 1.005261 lam= -0.005233
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.807899 meV Im[Sigma]= 119.640447 meV Z= 1.022489 lam= -0.021994
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 70.840526 meV Im[Sigma]= 161.383576 meV Z= 1.042851 lam= -0.041090
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 205 coord.: 0.8333333 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.103771 meV Im[Sigma]= 43.283045 meV Z= 1.007631 lam= -0.007573
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -11.692561 meV Im[Sigma]= 102.512838 meV Z= 1.017928 lam= -0.017613
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 46.488207 meV Im[Sigma]= 163.652636 meV Z= 1.034583 lam= -0.033427
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.229737 meV Im[Sigma]= 166.719831 meV Z= 1.042258 lam= -0.040545
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 206 coord.: 0.8333333 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.721518 meV Im[Sigma]= 72.550294 meV Z= 1.014355 lam= -0.014152
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.814340 meV Im[Sigma]= 49.833566 meV Z= 0.996140 lam= 0.003874
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.489385 meV Im[Sigma]= 87.638108 meV Z= 1.015650 lam= -0.015409
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.725291 meV Im[Sigma]= 142.114113 meV Z= 1.024786 lam= -0.024187
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 207 coord.: 0.8333333 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -13.5072 eV Re[Sigma]= -42.865743 meV Im[Sigma]= 61.529076 meV Z= 1.001109 lam= -0.001108
|
|
E( 2 )= -11.9153 eV Re[Sigma]= -4.501819 meV Im[Sigma]= 67.452776 meV Z= 1.010418 lam= -0.010310
|
|
E( 3 )= -7.7465 eV Re[Sigma]= -19.378345 meV Im[Sigma]= 76.057260 meV Z= 1.006225 lam= -0.006186
|
|
E( 4 )= -5.2565 eV Re[Sigma]= 2.810849 meV Im[Sigma]= 109.182942 meV Z= 1.020288 lam= -0.019885
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 208 coord.: 0.8333333 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.2688 eV Re[Sigma]= -48.836295 meV Im[Sigma]= 72.505164 meV Z= 1.014393 lam= -0.014189
|
|
E( 2 )= -8.9488 eV Re[Sigma]= -18.613524 meV Im[Sigma]= 50.530046 meV Z= 0.996385 lam= 0.003628
|
|
E( 3 )= -6.9060 eV Re[Sigma]= -4.879611 meV Im[Sigma]= 87.563189 meV Z= 1.015486 lam= -0.015250
|
|
E( 4 )= -3.9563 eV Re[Sigma]= 26.626125 meV Im[Sigma]= 143.147140 meV Z= 1.024969 lam= -0.024361
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 209 coord.: 0.8333333 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014232 meV Im[Sigma]= 43.223305 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958296 meV Im[Sigma]= 102.188877 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272075 meV Im[Sigma]= 167.531262 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473719 meV Im[Sigma]= 167.235592 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 210 coord.: 0.8333333 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.084201 meV Im[Sigma]= 34.876566 meV Z= 1.000936 lam= -0.000935
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -2.541119 meV Im[Sigma]= 135.932685 meV Z= 1.027848 lam= -0.027093
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.612066 meV Im[Sigma]= 170.382895 meV Z= 1.033358 lam= -0.032281
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 114.503095 meV Im[Sigma]= 85.834264 meV Z= 1.005285 lam= -0.005257
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 211 coord.: 0.8333333 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.5714 eV Re[Sigma]= -65.353944 meV Im[Sigma]= 17.272119 meV Z= 0.996894 lam= 0.003115
|
|
E( 2 )= -1.7294 eV Re[Sigma]= 116.918887 meV Im[Sigma]= 132.881738 meV Z= 1.010075 lam= -0.009975
|
|
E( 3 )= -1.5590 eV Re[Sigma]= 114.246260 meV Im[Sigma]= 113.309903 meV Z= 1.005604 lam= -0.005573
|
|
E( 4 )= -1.5590 eV Re[Sigma]= 114.246260 meV Im[Sigma]= 113.309903 meV Z= 1.005604 lam= -0.005573
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 212 coord.: 0.8333333 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -18.6527 eV Re[Sigma]= -59.014239 meV Im[Sigma]= 43.223311 meV Z= 1.007620 lam= -0.007562
|
|
E( 2 )= -6.9063 eV Re[Sigma]= -10.958264 meV Im[Sigma]= 102.188864 meV Z= 1.018021 lam= -0.017702
|
|
E( 3 )= -3.2910 eV Re[Sigma]= 47.272100 meV Im[Sigma]= 167.531213 meV Z= 1.035891 lam= -0.034648
|
|
E( 4 )= -2.6027 eV Re[Sigma]= 80.473738 meV Im[Sigma]= 167.235628 meV Z= 1.042446 lam= -0.040718
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 213 coord.: 0.8333333 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -15.5565 eV Re[Sigma]= -40.205994 meV Im[Sigma]= 62.539925 meV Z= 1.004137 lam= -0.004120
|
|
E( 2 )= -12.4383 eV Re[Sigma]= -11.484174 meV Im[Sigma]= 65.234652 meV Z= 1.008652 lam= -0.008578
|
|
E( 3 )= -4.5379 eV Re[Sigma]= 12.755390 meV Im[Sigma]= 134.099010 meV Z= 1.018132 lam= -0.017809
|
|
E( 4 )= -3.8929 eV Re[Sigma]= 24.528972 meV Im[Sigma]= 142.415748 meV Z= 1.025045 lam= -0.024433
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 214 coord.: 0.8333333 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -16.6105 eV Re[Sigma]= -54.622220 meV Im[Sigma]= 68.210306 meV Z= 1.015079 lam= -0.014855
|
|
E( 2 )= -10.7517 eV Re[Sigma]= -7.103305 meV Im[Sigma]= 57.852934 meV Z= 1.005375 lam= -0.005347
|
|
E( 3 )= -5.2472 eV Re[Sigma]= 1.340446 meV Im[Sigma]= 120.236839 meV Z= 1.022394 lam= -0.021904
|
|
E( 4 )= -2.6593 eV Re[Sigma]= 72.264480 meV Im[Sigma]= 163.895930 meV Z= 1.043274 lam= -0.041479
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 215 coord.: 0.8333333 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -19.4313 eV Re[Sigma]= -66.034771 meV Im[Sigma]= 34.912364 meV Z= 1.000969 lam= -0.000968
|
|
E( 2 )= -5.3692 eV Re[Sigma]= -1.131631 meV Im[Sigma]= 135.236547 meV Z= 1.027486 lam= -0.026751
|
|
E( 3 )= -3.4193 eV Re[Sigma]= 47.454265 meV Im[Sigma]= 173.778308 meV Z= 1.035223 lam= -0.034025
|
|
E( 4 )= -0.9512 eV Re[Sigma]= 116.887913 meV Im[Sigma]= 86.616922 meV Z= 1.004789 lam= -0.004766
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 216 coord.: 0.8333333 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 1 )= -20.7958 eV Re[Sigma]= -65.522922 meV Im[Sigma]= 15.299219 meV Z= 0.997611 lam= 0.002394
|
|
E( 2 )= -2.5926 eV Re[Sigma]= 91.317283 meV Im[Sigma]= 184.015666 meV Z= 1.046154 lam= -0.044118
|
|
E( 3 )= -0.4527 eV Re[Sigma]= 133.606329 meV Im[Sigma]= 76.854903 meV Z= 1.002107 lam= -0.002102
|
|
E( 4 )= -0.4527 eV Re[Sigma]= 133.606329 meV Im[Sigma]= 76.854903 meV Z= 1.002107 lam= -0.002102
|
|
-------------------------------------------------------------------
|
|
|
|
1 1 -21.5330 -64.6729 6.8120 0.9934 0.0067
|
|
2 1 -20.7958 -65.5229 15.2992 0.9976 0.0024
|
|
3 1 -18.3978 -56.3380 40.5335 1.0023 -0.0023
|
|
4 1 -15.6077 -40.9651 59.5734 1.0048 -0.0047
|
|
5 1 -18.3978 -56.3379 40.5336 1.0023 -0.0023
|
|
6 1 -20.7958 -65.5229 15.2993 0.9976 0.0024
|
|
7 1 -20.7958 -65.4849 15.4072 0.9977 0.0023
|
|
8 1 -20.5714 -65.3539 17.2722 0.9969 0.0031
|
|
9 1 -18.6527 -59.0055 43.0087 1.0075 -0.0075
|
|
10 1 -15.5565 -40.2231 63.2857 1.0046 -0.0046
|
|
11 1 -16.6105 -54.5654 68.2483 1.0151 -0.0149
|
|
12 1 -19.4313 -66.0842 34.8766 1.0009 -0.0009
|
|
13 1 -18.3978 -56.5800 40.5531 1.0023 -0.0023
|
|
14 1 -18.6527 -59.1038 43.2831 1.0076 -0.0076
|
|
15 1 -17.3646 -58.9292 42.1269 0.9947 0.0053
|
|
16 1 -14.5793 -37.5074 56.0530 1.0002 -0.0002
|
|
17 1 -13.7489 -39.5254 60.3284 1.0035 -0.0035
|
|
18 1 -16.6105 -54.6361 68.6637 1.0152 -0.0150
|
|
19 1 -15.6077 -40.4541 58.9369 1.0042 -0.0042
|
|
20 1 -15.5565 -39.8658 63.1440 1.0043 -0.0043
|
|
21 1 -14.5793 -37.2208 56.0671 1.0002 -0.0002
|
|
22 1 -12.8708 -28.9975 63.1414 1.0005 -0.0005
|
|
23 1 -14.5793 -37.2208 56.0673 1.0002 -0.0002
|
|
24 1 -15.5565 -39.8658 63.1440 1.0043 -0.0043
|
|
25 1 -18.3978 -56.5799 40.5530 1.0023 -0.0023
|
|
26 1 -16.6105 -54.6361 68.6636 1.0152 -0.0150
|
|
27 1 -13.7489 -39.5254 60.3284 1.0035 -0.0035
|
|
28 1 -14.5793 -37.5074 56.0530 1.0002 -0.0002
|
|
29 1 -17.3646 -58.9292 42.1269 0.9947 0.0053
|
|
30 1 -18.6527 -59.1038 43.2830 1.0076 -0.0076
|
|
31 1 -20.7958 -65.4849 15.4071 0.9977 0.0023
|
|
32 1 -19.4313 -66.0842 34.8766 1.0009 -0.0009
|
|
33 1 -16.6105 -54.5654 68.2483 1.0151 -0.0149
|
|
34 1 -15.5565 -40.2231 63.2856 1.0046 -0.0046
|
|
35 1 -18.6527 -59.0054 43.0088 1.0075 -0.0075
|
|
36 1 -20.5714 -65.3539 17.2721 0.9969 0.0031
|
|
37 1 -20.7958 -65.5229 15.2992 0.9976 0.0024
|
|
38 1 -20.5714 -65.3540 17.2721 0.9969 0.0031
|
|
39 1 -18.6527 -59.0142 43.2233 1.0076 -0.0076
|
|
40 1 -15.5565 -40.2060 62.5399 1.0041 -0.0041
|
|
41 1 -16.6105 -54.6222 68.2103 1.0151 -0.0149
|
|
42 1 -19.4313 -66.0348 34.9124 1.0010 -0.0010
|
|
43 1 -20.5714 -65.3539 17.2722 0.9969 0.0031
|
|
44 1 -20.7958 -65.5229 15.2993 0.9976 0.0024
|
|
45 1 -19.4313 -66.0348 34.9124 1.0010 -0.0010
|
|
46 1 -16.6105 -54.6223 68.2104 1.0151 -0.0149
|
|
47 1 -15.5565 -40.2060 62.5398 1.0041 -0.0041
|
|
48 1 -18.6527 -59.0142 43.2233 1.0076 -0.0076
|
|
49 1 -18.6527 -59.1038 43.2831 1.0076 -0.0076
|
|
50 1 -19.4313 -66.0842 34.8766 1.0009 -0.0009
|
|
51 1 -18.6527 -59.0142 43.2232 1.0076 -0.0076
|
|
52 1 -16.2688 -48.8363 72.5051 1.0144 -0.0142
|
|
53 1 -13.5072 -42.8658 61.5290 1.0011 -0.0011
|
|
54 1 -16.2688 -48.7215 72.5502 1.0144 -0.0142
|
|
55 1 -15.5565 -39.8658 63.1440 1.0043 -0.0043
|
|
56 1 -16.6105 -54.6361 68.6637 1.0152 -0.0150
|
|
57 1 -16.2688 -48.7215 72.5502 1.0144 -0.0142
|
|
58 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
59 1 -12.0052 -24.8713 79.9554 1.0159 -0.0157
|
|
60 1 -13.5072 -42.5413 61.5001 1.0011 -0.0011
|
|
61 1 -16.6105 -54.6362 68.6636 1.0152 -0.0150
|
|
62 1 -15.5565 -39.8658 63.1440 1.0043 -0.0043
|
|
63 1 -13.5072 -42.5413 61.5001 1.0011 -0.0011
|
|
64 1 -12.0052 -24.8713 79.9555 1.0159 -0.0157
|
|
65 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
66 1 -16.2688 -48.7215 72.5503 1.0144 -0.0142
|
|
67 1 -19.4313 -66.0842 34.8766 1.0009 -0.0009
|
|
68 1 -18.6527 -59.1038 43.2831 1.0076 -0.0076
|
|
69 1 -16.2688 -48.7215 72.5503 1.0144 -0.0142
|
|
70 1 -13.5072 -42.8657 61.5291 1.0011 -0.0011
|
|
71 1 -16.2688 -48.8363 72.5052 1.0144 -0.0142
|
|
72 1 -18.6527 -59.0142 43.2233 1.0076 -0.0076
|
|
73 1 -18.3978 -56.3380 40.5335 1.0023 -0.0023
|
|
74 1 -18.6527 -59.0142 43.2233 1.0076 -0.0076
|
|
75 1 -17.3646 -58.9292 42.1269 0.9947 0.0053
|
|
76 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
77 1 -13.7489 -39.5806 60.6215 1.0038 -0.0038
|
|
78 1 -16.6105 -54.6223 68.2104 1.0151 -0.0149
|
|
79 1 -18.6527 -59.0055 43.0087 1.0075 -0.0075
|
|
80 1 -19.4313 -66.0348 34.9124 1.0010 -0.0010
|
|
81 1 -18.6527 -59.0054 43.0088 1.0075 -0.0075
|
|
82 1 -16.2688 -48.8363 72.5052 1.0144 -0.0142
|
|
83 1 -13.5072 -42.8095 61.8040 1.0014 -0.0014
|
|
84 1 -16.2688 -48.8363 72.5051 1.0144 -0.0142
|
|
85 1 -17.3646 -58.9292 42.1269 0.9947 0.0053
|
|
86 1 -18.6527 -59.0142 43.2232 1.0076 -0.0076
|
|
87 1 -18.3978 -56.3380 40.5336 1.0023 -0.0023
|
|
88 1 -16.6105 -54.6222 68.2103 1.0151 -0.0149
|
|
89 1 -13.7489 -39.5806 60.6215 1.0038 -0.0038
|
|
90 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
91 1 -14.5793 -37.2208 56.0671 1.0002 -0.0002
|
|
92 1 -16.2688 -48.7215 72.5502 1.0144 -0.0142
|
|
93 1 -16.6105 -54.5654 68.2483 1.0151 -0.0149
|
|
94 1 -15.5565 -40.2060 62.5398 1.0041 -0.0041
|
|
95 1 -13.5072 -42.8095 61.8040 1.0014 -0.0014
|
|
96 1 -12.0052 -24.8713 79.9555 1.0159 -0.0157
|
|
97 1 -13.7489 -39.5254 60.3284 1.0035 -0.0035
|
|
98 1 -13.5072 -42.5413 61.5001 1.0011 -0.0011
|
|
99 1 -13.7489 -39.5254 60.3284 1.0035 -0.0035
|
|
100 1 -13.5072 -42.8658 61.5290 1.0011 -0.0011
|
|
101 1 -13.7489 -39.5806 60.6215 1.0038 -0.0038
|
|
102 1 -13.5072 -42.8658 61.5291 1.0011 -0.0011
|
|
103 1 -16.6105 -54.5654 68.2483 1.0151 -0.0149
|
|
104 1 -16.2688 -48.7215 72.5503 1.0144 -0.0142
|
|
105 1 -14.5793 -37.2208 56.0672 1.0002 -0.0002
|
|
106 1 -12.0052 -24.8713 79.9554 1.0159 -0.0157
|
|
107 1 -13.5072 -42.8095 61.8040 1.0014 -0.0014
|
|
108 1 -15.5565 -40.2060 62.5399 1.0041 -0.0041
|
|
109 1 -15.6077 -40.9651 59.5734 1.0048 -0.0047
|
|
110 1 -15.5565 -40.2060 62.5399 1.0041 -0.0041
|
|
111 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
112 1 -12.8708 -28.9975 63.1414 1.0005 -0.0005
|
|
113 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
114 1 -15.5565 -40.2060 62.5398 1.0041 -0.0041
|
|
115 1 -15.5565 -40.2231 63.2857 1.0046 -0.0046
|
|
116 1 -16.6105 -54.6223 68.2104 1.0151 -0.0149
|
|
117 1 -16.2688 -48.8363 72.5052 1.0144 -0.0142
|
|
118 1 -14.5793 -37.5074 56.0530 1.0002 -0.0002
|
|
119 1 -12.0052 -24.8713 79.9555 1.0159 -0.0157
|
|
120 1 -13.5072 -42.8658 61.5290 1.0011 -0.0011
|
|
121 1 -14.5793 -37.5074 56.0530 1.0002 -0.0002
|
|
122 1 -16.2688 -48.8363 72.5051 1.0144 -0.0142
|
|
123 1 -16.6105 -54.6222 68.2103 1.0151 -0.0149
|
|
124 1 -15.5565 -40.2231 63.2856 1.0046 -0.0046
|
|
125 1 -13.5072 -42.8657 61.5291 1.0011 -0.0011
|
|
126 1 -12.0052 -24.8713 79.9554 1.0159 -0.0157
|
|
127 1 -12.8708 -28.9975 63.1414 1.0005 -0.0005
|
|
128 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
129 1 -15.5565 -40.2060 62.5398 1.0041 -0.0041
|
|
130 1 -15.6077 -40.9651 59.5734 1.0048 -0.0047
|
|
131 1 -15.5565 -40.2060 62.5399 1.0041 -0.0041
|
|
132 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
133 1 -14.5793 -37.5074 56.0530 1.0002 -0.0002
|
|
134 1 -12.0052 -24.8713 79.9555 1.0159 -0.0157
|
|
135 1 -13.5072 -42.8658 61.5290 1.0011 -0.0011
|
|
136 1 -15.5565 -40.2231 63.2857 1.0046 -0.0046
|
|
137 1 -16.6105 -54.6223 68.2104 1.0151 -0.0149
|
|
138 1 -16.2688 -48.8363 72.5052 1.0144 -0.0142
|
|
139 1 -15.5565 -40.2231 63.2856 1.0046 -0.0046
|
|
140 1 -13.5072 -42.8657 61.5291 1.0011 -0.0011
|
|
141 1 -12.0052 -24.8713 79.9554 1.0159 -0.0157
|
|
142 1 -14.5793 -37.5074 56.0530 1.0002 -0.0002
|
|
143 1 -16.2688 -48.8363 72.5051 1.0144 -0.0142
|
|
144 1 -16.6105 -54.6222 68.2103 1.0151 -0.0149
|
|
145 1 -18.3978 -56.3380 40.5336 1.0023 -0.0023
|
|
146 1 -16.6105 -54.6222 68.2103 1.0151 -0.0149
|
|
147 1 -13.7489 -39.5806 60.6215 1.0038 -0.0038
|
|
148 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
149 1 -17.3646 -58.9292 42.1269 0.9947 0.0053
|
|
150 1 -18.6527 -59.0142 43.2232 1.0076 -0.0076
|
|
151 1 -16.6105 -54.5654 68.2483 1.0151 -0.0149
|
|
152 1 -15.5565 -40.2060 62.5398 1.0041 -0.0041
|
|
153 1 -13.5072 -42.8095 61.8040 1.0014 -0.0014
|
|
154 1 -12.0052 -24.8713 79.9555 1.0159 -0.0157
|
|
155 1 -14.5793 -37.2208 56.0671 1.0002 -0.0002
|
|
156 1 -16.2688 -48.7215 72.5502 1.0144 -0.0142
|
|
157 1 -13.7489 -39.5254 60.3284 1.0035 -0.0035
|
|
158 1 -13.5072 -42.8658 61.5290 1.0011 -0.0011
|
|
159 1 -13.7489 -39.5806 60.6215 1.0038 -0.0038
|
|
160 1 -13.5072 -42.8658 61.5291 1.0011 -0.0011
|
|
161 1 -13.7489 -39.5254 60.3284 1.0035 -0.0035
|
|
162 1 -13.5072 -42.5413 61.5001 1.0011 -0.0011
|
|
163 1 -14.5793 -37.2208 56.0673 1.0002 -0.0002
|
|
164 1 -12.0052 -24.8713 79.9554 1.0159 -0.0157
|
|
165 1 -13.5072 -42.8095 61.8040 1.0014 -0.0014
|
|
166 1 -15.5565 -40.2060 62.5399 1.0041 -0.0041
|
|
167 1 -16.6105 -54.5654 68.2483 1.0151 -0.0149
|
|
168 1 -16.2688 -48.7215 72.5503 1.0144 -0.0142
|
|
169 1 -17.3646 -58.9292 42.1269 0.9947 0.0053
|
|
170 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
171 1 -13.7489 -39.5806 60.6215 1.0038 -0.0038
|
|
172 1 -16.6105 -54.6223 68.2104 1.0151 -0.0149
|
|
173 1 -18.3978 -56.3380 40.5335 1.0023 -0.0023
|
|
174 1 -18.6527 -59.0142 43.2233 1.0076 -0.0076
|
|
175 1 -18.6527 -59.0054 43.0088 1.0075 -0.0075
|
|
176 1 -16.2688 -48.8363 72.5052 1.0144 -0.0142
|
|
177 1 -13.5072 -42.8095 61.8040 1.0014 -0.0014
|
|
178 1 -16.2688 -48.8363 72.5051 1.0144 -0.0142
|
|
179 1 -18.6527 -59.0055 43.0087 1.0075 -0.0075
|
|
180 1 -19.4313 -66.0348 34.9124 1.0010 -0.0010
|
|
181 1 -20.7958 -65.5229 15.2993 0.9976 0.0024
|
|
182 1 -19.4313 -66.0348 34.9124 1.0010 -0.0010
|
|
183 1 -16.6105 -54.6223 68.2104 1.0151 -0.0149
|
|
184 1 -15.5565 -40.2060 62.5398 1.0041 -0.0041
|
|
185 1 -18.6527 -59.0142 43.2232 1.0076 -0.0076
|
|
186 1 -20.5714 -65.3539 17.2722 0.9969 0.0031
|
|
187 1 -19.4313 -66.0842 34.8766 1.0009 -0.0009
|
|
188 1 -18.6527 -59.0142 43.2232 1.0076 -0.0076
|
|
189 1 -16.2688 -48.8363 72.5051 1.0144 -0.0142
|
|
190 1 -13.5072 -42.8658 61.5290 1.0011 -0.0011
|
|
191 1 -16.2688 -48.7215 72.5502 1.0144 -0.0142
|
|
192 1 -18.6527 -59.1038 43.2831 1.0076 -0.0076
|
|
193 1 -16.6105 -54.6361 68.6637 1.0152 -0.0150
|
|
194 1 -16.2688 -48.7215 72.5502 1.0144 -0.0142
|
|
195 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
196 1 -12.0052 -24.8713 79.9554 1.0159 -0.0157
|
|
197 1 -13.5072 -42.5413 61.5001 1.0011 -0.0011
|
|
198 1 -15.5565 -39.8658 63.1440 1.0043 -0.0043
|
|
199 1 -15.5565 -39.8658 63.1439 1.0043 -0.0043
|
|
200 1 -13.5072 -42.5413 61.5001 1.0011 -0.0011
|
|
201 1 -12.0052 -24.8713 79.9555 1.0159 -0.0157
|
|
202 1 -14.5793 -37.3059 56.0760 1.0002 -0.0002
|
|
203 1 -16.2688 -48.7215 72.5503 1.0144 -0.0142
|
|
204 1 -16.6105 -54.6361 68.6636 1.0152 -0.0150
|
|
205 1 -18.6527 -59.1038 43.2830 1.0076 -0.0076
|
|
206 1 -16.2688 -48.7215 72.5503 1.0144 -0.0142
|
|
207 1 -13.5072 -42.8657 61.5291 1.0011 -0.0011
|
|
208 1 -16.2688 -48.8363 72.5052 1.0144 -0.0142
|
|
209 1 -18.6527 -59.0142 43.2233 1.0076 -0.0076
|
|
210 1 -19.4313 -66.0842 34.8766 1.0009 -0.0009
|
|
211 1 -20.5714 -65.3539 17.2721 0.9969 0.0031
|
|
212 1 -18.6527 -59.0142 43.2233 1.0076 -0.0076
|
|
213 1 -15.5565 -40.2060 62.5399 1.0041 -0.0041
|
|
214 1 -16.6105 -54.6222 68.2103 1.0151 -0.0149
|
|
215 1 -19.4313 -66.0348 34.9124 1.0010 -0.0010
|
|
216 1 -20.7958 -65.5229 15.2992 0.9976 0.0024
|
|
|
|
1 2 0.3145 144.0797 42.0247 0.9828 0.0175
|
|
2 2 -2.5926 91.3172 184.0156 1.0462 -0.0441
|
|
3 2 -9.2191 -13.6431 49.6276 0.9973 0.0027
|
|
4 2 -14.0678 -10.0553 62.4580 1.0036 -0.0036
|
|
5 2 -9.2191 -13.6431 49.6276 0.9973 0.0027
|
|
6 2 -2.5926 91.3173 184.0160 1.0462 -0.0441
|
|
7 2 -2.5926 90.7707 187.3146 1.0476 -0.0454
|
|
8 2 -1.7294 116.9189 132.8818 1.0101 -0.0100
|
|
9 2 -6.9063 -10.4930 103.6244 1.0186 -0.0183
|
|
10 2 -12.4383 -11.3369 65.6209 1.0087 -0.0086
|
|
11 2 -10.7517 -7.2556 57.7606 1.0054 -0.0054
|
|
12 2 -5.3692 -2.5412 135.9328 1.0278 -0.0271
|
|
13 2 -9.2191 -14.1272 49.3776 0.9971 0.0029
|
|
14 2 -6.9063 -11.6925 102.5127 1.0179 -0.0176
|
|
15 2 -6.7590 -15.6558 108.5480 1.0116 -0.0115
|
|
16 2 -10.2664 -12.7695 57.1681 1.0004 -0.0004
|
|
17 2 -10.6632 -14.9284 64.8475 1.0067 -0.0067
|
|
18 2 -10.7517 -7.1741 57.6464 1.0053 -0.0052
|
|
19 2 -14.0678 -10.7793 63.2227 1.0041 -0.0041
|
|
20 2 -12.4383 -11.5451 65.7169 1.0088 -0.0088
|
|
21 2 -10.2664 -12.3332 57.0677 1.0005 -0.0005
|
|
22 2 -11.9934 -20.8054 78.3148 1.0124 -0.0123
|
|
23 2 -10.2664 -12.3332 57.0677 1.0005 -0.0005
|
|
24 2 -12.4383 -11.5451 65.7170 1.0088 -0.0088
|
|
25 2 -9.2191 -14.1272 49.3776 0.9971 0.0029
|
|
26 2 -10.7517 -7.1740 57.6464 1.0053 -0.0052
|
|
27 2 -10.6632 -14.9285 64.8475 1.0067 -0.0067
|
|
28 2 -10.2664 -12.7696 57.1681 1.0004 -0.0004
|
|
29 2 -6.7590 -15.6559 108.5480 1.0116 -0.0115
|
|
30 2 -6.9063 -11.6926 102.5128 1.0179 -0.0176
|
|
31 2 -2.5926 90.7707 187.3144 1.0476 -0.0454
|
|
32 2 -5.3692 -2.5411 135.9326 1.0278 -0.0271
|
|
33 2 -10.7517 -7.2556 57.7606 1.0054 -0.0054
|
|
34 2 -12.4383 -11.3369 65.6208 1.0087 -0.0086
|
|
35 2 -6.9063 -10.4932 103.6244 1.0186 -0.0183
|
|
36 2 -1.7294 116.9189 132.8818 1.0101 -0.0100
|
|
37 2 -2.5926 91.3173 184.0156 1.0462 -0.0441
|
|
38 2 -1.7294 116.9189 132.8818 1.0101 -0.0100
|
|
39 2 -6.9063 -10.9583 102.1889 1.0180 -0.0177
|
|
40 2 -12.4383 -11.4842 65.2347 1.0087 -0.0086
|
|
41 2 -10.7517 -7.1033 57.8529 1.0054 -0.0053
|
|
42 2 -5.3692 -1.1316 135.2365 1.0275 -0.0268
|
|
43 2 -1.7294 116.9189 132.8818 1.0101 -0.0100
|
|
44 2 -2.5926 91.3173 184.0161 1.0462 -0.0441
|
|
45 2 -5.3692 -1.1317 135.2365 1.0275 -0.0268
|
|
46 2 -10.7517 -7.1033 57.8530 1.0054 -0.0053
|
|
47 2 -12.4383 -11.4842 65.2348 1.0087 -0.0086
|
|
48 2 -6.9063 -10.9583 102.1890 1.0180 -0.0177
|
|
49 2 -6.9063 -11.6925 102.5127 1.0179 -0.0176
|
|
50 2 -5.3692 -2.5412 135.9328 1.0278 -0.0271
|
|
51 2 -6.9063 -10.9583 102.1890 1.0180 -0.0177
|
|
52 2 -8.9488 -18.6135 50.5301 0.9964 0.0036
|
|
53 2 -11.9153 -4.5018 67.4529 1.0104 -0.0103
|
|
54 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
55 2 -12.4383 -11.5451 65.7169 1.0088 -0.0088
|
|
56 2 -10.7517 -7.1741 57.6464 1.0053 -0.0052
|
|
57 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
58 2 -10.2664 -12.7145 56.8331 1.0004 -0.0004
|
|
59 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
60 2 -11.9153 -4.4549 66.9057 1.0101 -0.0100
|
|
61 2 -10.7517 -7.1740 57.6464 1.0053 -0.0052
|
|
62 2 -12.4383 -11.5451 65.7170 1.0088 -0.0088
|
|
63 2 -11.9153 -4.4549 66.9057 1.0101 -0.0100
|
|
64 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
65 2 -10.2664 -12.7145 56.8330 1.0004 -0.0004
|
|
66 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
67 2 -5.3692 -2.5411 135.9327 1.0278 -0.0271
|
|
68 2 -6.9063 -11.6925 102.5128 1.0179 -0.0176
|
|
69 2 -8.9488 -18.8143 49.8336 0.9961 0.0039
|
|
70 2 -11.9153 -4.5018 67.4528 1.0104 -0.0103
|
|
71 2 -8.9488 -18.6135 50.5300 0.9964 0.0036
|
|
72 2 -6.9063 -10.9583 102.1889 1.0180 -0.0177
|
|
73 2 -9.2191 -13.6431 49.6276 0.9973 0.0027
|
|
74 2 -6.9063 -10.9583 102.1889 1.0180 -0.0177
|
|
75 2 -6.7590 -15.6558 108.5480 1.0116 -0.0115
|
|
76 2 -10.2664 -12.7145 56.8330 1.0004 -0.0004
|
|
77 2 -10.6632 -15.3015 65.0941 1.0068 -0.0067
|
|
78 2 -10.7517 -7.1033 57.8530 1.0054 -0.0053
|
|
79 2 -6.9063 -10.4930 103.6244 1.0186 -0.0183
|
|
80 2 -5.3692 -1.1317 135.2365 1.0275 -0.0268
|
|
81 2 -6.9063 -10.4931 103.6244 1.0186 -0.0183
|
|
82 2 -8.9488 -18.6135 50.5300 0.9964 0.0036
|
|
83 2 -11.9153 -4.7476 66.3992 1.0097 -0.0096
|
|
84 2 -8.9488 -18.6135 50.5301 0.9964 0.0036
|
|
85 2 -6.7590 -15.6558 108.5480 1.0116 -0.0115
|
|
86 2 -6.9063 -10.9583 102.1890 1.0180 -0.0177
|
|
87 2 -9.2191 -13.6431 49.6276 0.9973 0.0027
|
|
88 2 -10.7517 -7.1033 57.8529 1.0054 -0.0053
|
|
89 2 -10.6632 -15.3015 65.0941 1.0068 -0.0067
|
|
90 2 -10.2664 -12.7145 56.8331 1.0004 -0.0004
|
|
91 2 -10.2664 -12.3332 57.0677 1.0005 -0.0005
|
|
92 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
93 2 -10.7517 -7.2556 57.7606 1.0054 -0.0054
|
|
94 2 -12.4383 -11.4842 65.2348 1.0087 -0.0086
|
|
95 2 -11.9153 -4.7477 66.3992 1.0097 -0.0096
|
|
96 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
97 2 -10.6632 -14.9285 64.8475 1.0067 -0.0067
|
|
98 2 -11.9153 -4.4549 66.9057 1.0101 -0.0100
|
|
99 2 -10.6632 -14.9284 64.8475 1.0067 -0.0067
|
|
100 2 -11.9153 -4.5018 67.4529 1.0104 -0.0103
|
|
101 2 -10.6632 -15.3015 65.0941 1.0068 -0.0067
|
|
102 2 -11.9153 -4.5018 67.4528 1.0104 -0.0103
|
|
103 2 -10.7517 -7.2556 57.7606 1.0054 -0.0054
|
|
104 2 -8.9488 -18.8143 49.8336 0.9961 0.0039
|
|
105 2 -10.2664 -12.3332 57.0676 1.0005 -0.0005
|
|
106 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
107 2 -11.9153 -4.7476 66.3992 1.0097 -0.0096
|
|
108 2 -12.4383 -11.4842 65.2347 1.0087 -0.0086
|
|
109 2 -14.0678 -10.0553 62.4580 1.0036 -0.0036
|
|
110 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
111 2 -10.2664 -12.7145 56.8330 1.0004 -0.0004
|
|
112 2 -11.9934 -20.8054 78.3148 1.0124 -0.0123
|
|
113 2 -10.2664 -12.7145 56.8331 1.0004 -0.0004
|
|
114 2 -12.4383 -11.4842 65.2348 1.0087 -0.0086
|
|
115 2 -12.4383 -11.3369 65.6209 1.0087 -0.0086
|
|
116 2 -10.7517 -7.1033 57.8530 1.0054 -0.0053
|
|
117 2 -8.9488 -18.6135 50.5300 0.9964 0.0036
|
|
118 2 -10.2664 -12.7695 57.1681 1.0004 -0.0004
|
|
119 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
120 2 -11.9153 -4.5018 67.4529 1.0104 -0.0103
|
|
121 2 -10.2664 -12.7695 57.1681 1.0004 -0.0004
|
|
122 2 -8.9488 -18.6135 50.5301 0.9964 0.0036
|
|
123 2 -10.7517 -7.1033 57.8529 1.0054 -0.0053
|
|
124 2 -12.4383 -11.3369 65.6208 1.0087 -0.0086
|
|
125 2 -11.9153 -4.5018 67.4528 1.0104 -0.0103
|
|
126 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
127 2 -11.9934 -20.8054 78.3148 1.0124 -0.0123
|
|
128 2 -10.2664 -12.7145 56.8331 1.0004 -0.0004
|
|
129 2 -12.4383 -11.4842 65.2348 1.0087 -0.0086
|
|
130 2 -14.0678 -10.0553 62.4580 1.0036 -0.0036
|
|
131 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
132 2 -10.2664 -12.7145 56.8330 1.0004 -0.0004
|
|
133 2 -10.2664 -12.7695 57.1681 1.0004 -0.0004
|
|
134 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
135 2 -11.9153 -4.5018 67.4529 1.0104 -0.0103
|
|
136 2 -12.4383 -11.3370 65.6209 1.0087 -0.0086
|
|
137 2 -10.7517 -7.1033 57.8530 1.0054 -0.0053
|
|
138 2 -8.9488 -18.6135 50.5300 0.9964 0.0036
|
|
139 2 -12.4383 -11.3369 65.6208 1.0087 -0.0086
|
|
140 2 -11.9153 -4.5018 67.4528 1.0104 -0.0103
|
|
141 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
142 2 -10.2664 -12.7695 57.1681 1.0004 -0.0004
|
|
143 2 -8.9488 -18.6135 50.5301 0.9964 0.0036
|
|
144 2 -10.7517 -7.1033 57.8529 1.0054 -0.0053
|
|
145 2 -9.2191 -13.6431 49.6276 0.9973 0.0027
|
|
146 2 -10.7517 -7.1033 57.8529 1.0054 -0.0053
|
|
147 2 -10.6632 -15.3015 65.0941 1.0068 -0.0067
|
|
148 2 -10.2664 -12.7145 56.8331 1.0004 -0.0004
|
|
149 2 -6.7590 -15.6558 108.5480 1.0116 -0.0115
|
|
150 2 -6.9063 -10.9584 102.1890 1.0180 -0.0177
|
|
151 2 -10.7517 -7.2556 57.7606 1.0054 -0.0054
|
|
152 2 -12.4383 -11.4842 65.2348 1.0087 -0.0086
|
|
153 2 -11.9153 -4.7476 66.3992 1.0097 -0.0096
|
|
154 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
155 2 -10.2664 -12.3332 57.0677 1.0005 -0.0005
|
|
156 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
157 2 -10.6632 -14.9284 64.8475 1.0067 -0.0067
|
|
158 2 -11.9153 -4.5018 67.4529 1.0104 -0.0103
|
|
159 2 -10.6632 -15.3015 65.0941 1.0068 -0.0067
|
|
160 2 -11.9153 -4.5018 67.4528 1.0104 -0.0103
|
|
161 2 -10.6632 -14.9285 64.8475 1.0067 -0.0067
|
|
162 2 -11.9153 -4.4549 66.9057 1.0101 -0.0100
|
|
163 2 -10.2664 -12.3332 57.0676 1.0005 -0.0005
|
|
164 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
165 2 -11.9153 -4.7477 66.3992 1.0097 -0.0096
|
|
166 2 -12.4383 -11.4842 65.2346 1.0087 -0.0086
|
|
167 2 -10.7517 -7.2556 57.7606 1.0054 -0.0054
|
|
168 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
169 2 -6.7590 -15.6559 108.5480 1.0116 -0.0115
|
|
170 2 -10.2664 -12.7145 56.8330 1.0004 -0.0004
|
|
171 2 -10.6632 -15.3015 65.0941 1.0068 -0.0067
|
|
172 2 -10.7517 -7.1033 57.8529 1.0054 -0.0053
|
|
173 2 -9.2191 -13.6431 49.6276 0.9973 0.0027
|
|
174 2 -6.9063 -10.9583 102.1889 1.0180 -0.0177
|
|
175 2 -6.9063 -10.4931 103.6244 1.0186 -0.0183
|
|
176 2 -8.9488 -18.6135 50.5300 0.9964 0.0036
|
|
177 2 -11.9153 -4.7476 66.3992 1.0097 -0.0096
|
|
178 2 -8.9488 -18.6135 50.5301 0.9964 0.0036
|
|
179 2 -6.9063 -10.4930 103.6245 1.0186 -0.0183
|
|
180 2 -5.3692 -1.1317 135.2366 1.0275 -0.0268
|
|
181 2 -2.5926 91.3173 184.0161 1.0462 -0.0441
|
|
182 2 -5.3692 -1.1316 135.2365 1.0275 -0.0268
|
|
183 2 -10.7517 -7.1033 57.8530 1.0054 -0.0053
|
|
184 2 -12.4383 -11.4842 65.2348 1.0087 -0.0086
|
|
185 2 -6.9063 -10.9584 102.1890 1.0180 -0.0177
|
|
186 2 -1.7294 116.9189 132.8818 1.0101 -0.0100
|
|
187 2 -5.3692 -2.5412 135.9328 1.0278 -0.0271
|
|
188 2 -6.9063 -10.9583 102.1890 1.0180 -0.0177
|
|
189 2 -8.9488 -18.6135 50.5301 0.9964 0.0036
|
|
190 2 -11.9153 -4.5018 67.4529 1.0104 -0.0103
|
|
191 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
192 2 -6.9063 -11.6926 102.5127 1.0179 -0.0176
|
|
193 2 -10.7517 -7.1741 57.6464 1.0053 -0.0052
|
|
194 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
195 2 -10.2664 -12.7145 56.8331 1.0004 -0.0004
|
|
196 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
197 2 -11.9153 -4.4549 66.9057 1.0101 -0.0100
|
|
198 2 -12.4383 -11.5451 65.7169 1.0088 -0.0088
|
|
199 2 -12.4383 -11.5450 65.7170 1.0088 -0.0088
|
|
200 2 -11.9153 -4.4549 66.9057 1.0101 -0.0100
|
|
201 2 -11.7636 -23.4927 75.5747 1.0068 -0.0067
|
|
202 2 -10.2664 -12.7145 56.8330 1.0004 -0.0004
|
|
203 2 -8.9488 -18.8144 49.8336 0.9961 0.0039
|
|
204 2 -10.7517 -7.1740 57.6464 1.0053 -0.0052
|
|
205 2 -6.9063 -11.6926 102.5128 1.0179 -0.0176
|
|
206 2 -8.9488 -18.8143 49.8336 0.9961 0.0039
|
|
207 2 -11.9153 -4.5018 67.4528 1.0104 -0.0103
|
|
208 2 -8.9488 -18.6135 50.5300 0.9964 0.0036
|
|
209 2 -6.9063 -10.9583 102.1889 1.0180 -0.0177
|
|
210 2 -5.3692 -2.5411 135.9327 1.0278 -0.0271
|
|
211 2 -1.7294 116.9189 132.8817 1.0101 -0.0100
|
|
212 2 -6.9063 -10.9583 102.1889 1.0180 -0.0177
|
|
213 2 -12.4383 -11.4842 65.2347 1.0087 -0.0086
|
|
214 2 -10.7517 -7.1033 57.8529 1.0054 -0.0053
|
|
215 2 -5.3692 -1.1316 135.2365 1.0275 -0.0268
|
|
216 2 -2.5926 91.3173 184.0157 1.0462 -0.0441
|
|
|
|
1 3 0.3145 144.0797 42.0247 0.9828 0.0175
|
|
2 3 -0.4527 133.6064 76.8549 1.0021 -0.0021
|
|
3 3 -2.0907 96.6238 145.9768 1.0219 -0.0215
|
|
4 3 -2.9614 54.1480 173.0179 1.0458 -0.0438
|
|
5 3 -2.0907 96.6238 145.9767 1.0219 -0.0215
|
|
6 3 -0.4527 133.6063 76.8549 1.0021 -0.0021
|
|
7 3 -0.4527 131.2862 74.6324 1.0017 -0.0017
|
|
8 3 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
9 3 -3.2910 46.9570 163.8462 1.0344 -0.0332
|
|
10 3 -4.5379 12.1040 135.5085 1.0184 -0.0180
|
|
11 3 -5.2472 0.4878 121.3207 1.0229 -0.0223
|
|
12 3 -3.4193 47.6120 170.3830 1.0334 -0.0323
|
|
13 3 -2.0907 95.2724 142.8494 1.0214 -0.0209
|
|
14 3 -3.2910 46.4883 163.6528 1.0346 -0.0334
|
|
15 3 -5.2110 2.8603 106.3529 1.0191 -0.0188
|
|
16 3 -7.2955 -11.4065 84.7370 1.0189 -0.0185
|
|
17 3 -9.4579 2.0424 40.7669 0.9962 0.0038
|
|
18 3 -5.2472 1.8079 119.6405 1.0225 -0.0220
|
|
19 3 -2.9614 53.1762 169.6946 1.0452 -0.0432
|
|
20 3 -4.5379 13.0603 133.5328 1.0181 -0.0178
|
|
21 3 -7.2955 -11.0050 83.9643 1.0184 -0.0181
|
|
22 3 -6.9896 -4.1866 70.0016 1.0147 -0.0145
|
|
23 3 -7.2955 -11.0049 83.9644 1.0184 -0.0181
|
|
24 3 -4.5379 13.0602 133.5328 1.0181 -0.0178
|
|
25 3 -2.0907 95.2724 142.8492 1.0214 -0.0209
|
|
26 3 -5.2472 1.8079 119.6404 1.0225 -0.0220
|
|
27 3 -9.4579 2.0424 40.7669 0.9962 0.0038
|
|
28 3 -7.2955 -11.4065 84.7368 1.0189 -0.0185
|
|
29 3 -5.2110 2.8602 106.3529 1.0191 -0.0188
|
|
30 3 -3.2910 46.4882 163.6527 1.0346 -0.0334
|
|
31 3 -0.4527 131.2862 74.6323 1.0017 -0.0017
|
|
32 3 -3.4193 47.6121 170.3829 1.0334 -0.0323
|
|
33 3 -5.2472 0.4878 121.3207 1.0229 -0.0223
|
|
34 3 -4.5379 12.1039 135.5086 1.0184 -0.0180
|
|
35 3 -3.2910 46.9570 163.8462 1.0344 -0.0332
|
|
36 3 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
37 3 -0.4527 133.6064 76.8549 1.0021 -0.0021
|
|
38 3 -1.5590 114.2462 113.3099 1.0056 -0.0056
|
|
39 3 -3.2910 47.2721 167.5312 1.0359 -0.0346
|
|
40 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
41 3 -5.2472 1.3404 120.2369 1.0224 -0.0219
|
|
42 3 -3.4193 47.4543 173.7784 1.0352 -0.0340
|
|
43 3 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
44 3 -0.4527 133.6063 76.8549 1.0021 -0.0021
|
|
45 3 -3.4193 47.4543 173.7783 1.0352 -0.0340
|
|
46 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
47 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
48 3 -3.2910 47.2721 167.5311 1.0359 -0.0346
|
|
49 3 -3.2910 46.4883 163.6528 1.0346 -0.0334
|
|
50 3 -3.4193 47.6120 170.3830 1.0334 -0.0323
|
|
51 3 -3.2910 47.2721 167.5311 1.0359 -0.0346
|
|
52 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
53 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
54 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
55 3 -4.5379 13.0603 133.5327 1.0181 -0.0178
|
|
56 3 -5.2472 1.8079 119.6405 1.0225 -0.0220
|
|
57 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
58 3 -7.2955 -10.5463 82.7563 1.0180 -0.0177
|
|
59 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
60 3 -7.7465 -18.8496 76.1893 1.0063 -0.0063
|
|
61 3 -5.2472 1.8079 119.6404 1.0225 -0.0220
|
|
62 3 -4.5379 13.0602 133.5327 1.0181 -0.0178
|
|
63 3 -7.7465 -18.8496 76.1893 1.0063 -0.0063
|
|
64 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
65 3 -7.2955 -10.5463 82.7562 1.0180 -0.0177
|
|
66 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
67 3 -3.4193 47.6121 170.3829 1.0334 -0.0323
|
|
68 3 -3.2910 46.4882 163.6525 1.0346 -0.0334
|
|
69 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
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|
|
71 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
72 3 -3.2910 47.2721 167.5313 1.0359 -0.0346
|
|
73 3 -2.0907 96.6238 145.9768 1.0219 -0.0215
|
|
74 3 -3.2910 47.2721 167.5312 1.0359 -0.0346
|
|
75 3 -5.2110 2.8603 106.3528 1.0191 -0.0188
|
|
76 3 -7.2955 -10.5463 82.7562 1.0180 -0.0177
|
|
77 3 -9.4579 2.6045 39.5455 0.9959 0.0041
|
|
78 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
79 3 -3.2910 46.9570 163.8462 1.0344 -0.0332
|
|
80 3 -3.4193 47.4543 173.7784 1.0352 -0.0340
|
|
81 3 -3.2910 46.9570 163.8461 1.0344 -0.0332
|
|
82 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
83 3 -7.7465 -18.5275 76.7676 1.0064 -0.0064
|
|
84 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
85 3 -5.2110 2.8603 106.3529 1.0191 -0.0188
|
|
86 3 -3.2910 47.2721 167.5311 1.0359 -0.0346
|
|
87 3 -2.0907 96.6238 145.9767 1.0219 -0.0215
|
|
88 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
89 3 -9.4579 2.6046 39.5455 0.9959 0.0041
|
|
90 3 -7.2955 -10.5463 82.7563 1.0180 -0.0177
|
|
91 3 -7.2955 -11.0050 83.9643 1.0184 -0.0181
|
|
92 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
93 3 -5.2472 0.4878 121.3207 1.0229 -0.0223
|
|
94 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
95 3 -7.7465 -18.5275 76.7676 1.0064 -0.0064
|
|
96 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
97 3 -9.4579 2.0424 40.7669 0.9962 0.0038
|
|
98 3 -7.7465 -18.8496 76.1893 1.0063 -0.0063
|
|
99 3 -9.4579 2.0424 40.7669 0.9962 0.0038
|
|
100 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
101 3 -9.4579 2.6045 39.5455 0.9959 0.0041
|
|
102 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
103 3 -5.2472 0.4878 121.3207 1.0229 -0.0223
|
|
104 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
105 3 -7.2955 -11.0049 83.9644 1.0184 -0.0181
|
|
106 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
107 3 -7.7465 -18.5276 76.7676 1.0064 -0.0064
|
|
108 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
109 3 -2.9614 54.1480 173.0178 1.0458 -0.0438
|
|
110 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
111 3 -7.2955 -10.5463 82.7562 1.0180 -0.0177
|
|
112 3 -6.9896 -4.1865 70.0015 1.0147 -0.0145
|
|
113 3 -7.2955 -10.5463 82.7563 1.0180 -0.0177
|
|
114 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
115 3 -4.5379 12.1040 135.5084 1.0184 -0.0180
|
|
116 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
117 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
118 3 -7.2955 -11.4064 84.7368 1.0189 -0.0185
|
|
119 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
120 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
121 3 -7.2955 -11.4065 84.7369 1.0189 -0.0185
|
|
122 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
123 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
124 3 -4.5379 12.1040 135.5086 1.0184 -0.0180
|
|
125 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
126 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
127 3 -6.9896 -4.1865 70.0015 1.0147 -0.0145
|
|
128 3 -7.2955 -10.5463 82.7563 1.0180 -0.0177
|
|
129 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
130 3 -2.9614 54.1481 173.0179 1.0458 -0.0438
|
|
131 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
132 3 -7.2955 -10.5463 82.7562 1.0180 -0.0177
|
|
133 3 -7.2955 -11.4064 84.7368 1.0189 -0.0185
|
|
134 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
135 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
136 3 -4.5379 12.1040 135.5084 1.0184 -0.0180
|
|
137 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
138 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
139 3 -4.5379 12.1039 135.5086 1.0184 -0.0180
|
|
140 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
141 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
142 3 -7.2955 -11.4065 84.7369 1.0189 -0.0185
|
|
143 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
144 3 -5.2472 1.3404 120.2369 1.0224 -0.0219
|
|
145 3 -2.0907 96.6238 145.9766 1.0219 -0.0215
|
|
146 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
147 3 -9.4579 2.6045 39.5455 0.9959 0.0041
|
|
148 3 -7.2955 -10.5463 82.7563 1.0180 -0.0177
|
|
149 3 -5.2110 2.8602 106.3529 1.0191 -0.0188
|
|
150 3 -3.2910 47.2721 167.5311 1.0359 -0.0346
|
|
151 3 -5.2472 0.4878 121.3207 1.0229 -0.0223
|
|
152 3 -4.5379 12.7554 134.0989 1.0181 -0.0178
|
|
153 3 -7.7465 -18.5275 76.7676 1.0064 -0.0064
|
|
154 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
155 3 -7.2955 -11.0050 83.9643 1.0184 -0.0181
|
|
156 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
157 3 -9.4579 2.0424 40.7669 0.9962 0.0038
|
|
158 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
159 3 -9.4579 2.6046 39.5455 0.9959 0.0041
|
|
160 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
161 3 -9.4579 2.0424 40.7669 0.9962 0.0038
|
|
162 3 -7.7465 -18.8496 76.1893 1.0063 -0.0063
|
|
163 3 -7.2955 -11.0049 83.9644 1.0184 -0.0181
|
|
164 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
165 3 -7.7465 -18.5275 76.7676 1.0064 -0.0064
|
|
166 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
167 3 -5.2472 0.4878 121.3207 1.0229 -0.0223
|
|
168 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
169 3 -5.2110 2.8603 106.3528 1.0191 -0.0188
|
|
170 3 -7.2955 -10.5463 82.7562 1.0180 -0.0177
|
|
171 3 -9.4579 2.6045 39.5455 0.9959 0.0041
|
|
172 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
173 3 -2.0907 96.6238 145.9768 1.0219 -0.0215
|
|
174 3 -3.2910 47.2721 167.5312 1.0359 -0.0346
|
|
175 3 -3.2910 46.9570 163.8462 1.0344 -0.0332
|
|
176 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
177 3 -7.7465 -18.5276 76.7676 1.0064 -0.0064
|
|
178 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
179 3 -3.2910 46.9570 163.8463 1.0344 -0.0332
|
|
180 3 -3.4193 47.4543 173.7783 1.0352 -0.0340
|
|
181 3 -0.4527 133.6063 76.8549 1.0021 -0.0021
|
|
182 3 -3.4193 47.4543 173.7783 1.0352 -0.0340
|
|
183 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
184 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
185 3 -3.2910 47.2721 167.5311 1.0359 -0.0346
|
|
186 3 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
187 3 -3.4193 47.6120 170.3829 1.0334 -0.0323
|
|
188 3 -3.2910 47.2721 167.5311 1.0359 -0.0346
|
|
189 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
190 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
191 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
192 3 -3.2910 46.4883 163.6528 1.0346 -0.0334
|
|
193 3 -5.2472 1.8079 119.6405 1.0225 -0.0220
|
|
194 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
195 3 -7.2955 -10.5463 82.7563 1.0180 -0.0177
|
|
196 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
197 3 -7.7465 -18.8496 76.1893 1.0063 -0.0063
|
|
198 3 -4.5379 13.0603 133.5328 1.0181 -0.0178
|
|
199 3 -4.5379 13.0602 133.5328 1.0181 -0.0178
|
|
200 3 -7.7465 -18.8495 76.1893 1.0063 -0.0063
|
|
201 3 -8.4117 -8.3393 41.4867 0.9927 0.0073
|
|
202 3 -7.2955 -10.5463 82.7562 1.0180 -0.0177
|
|
203 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
204 3 -5.2472 1.8079 119.6404 1.0225 -0.0220
|
|
205 3 -3.2910 46.4882 163.6526 1.0346 -0.0334
|
|
206 3 -6.9060 -4.4894 87.6381 1.0157 -0.0154
|
|
207 3 -7.7465 -19.3783 76.0573 1.0062 -0.0062
|
|
208 3 -6.9060 -4.8796 87.5632 1.0155 -0.0153
|
|
209 3 -3.2910 47.2721 167.5313 1.0359 -0.0346
|
|
210 3 -3.4193 47.6121 170.3829 1.0334 -0.0323
|
|
211 3 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
212 3 -3.2910 47.2721 167.5312 1.0359 -0.0346
|
|
213 3 -4.5379 12.7554 134.0990 1.0181 -0.0178
|
|
214 3 -5.2472 1.3404 120.2368 1.0224 -0.0219
|
|
215 3 -3.4193 47.4543 173.7783 1.0352 -0.0340
|
|
216 3 -0.4527 133.6063 76.8549 1.0021 -0.0021
|
|
|
|
1 4 0.3145 144.0797 42.0247 0.9828 0.0175
|
|
2 4 -0.4527 133.6064 76.8549 1.0021 -0.0021
|
|
3 4 -2.0907 96.6238 145.9768 1.0219 -0.0215
|
|
4 4 -2.9614 54.1480 173.0179 1.0458 -0.0438
|
|
5 4 -2.0907 96.6238 145.9767 1.0219 -0.0215
|
|
6 4 -0.4527 133.6063 76.8549 1.0021 -0.0021
|
|
7 4 -0.4527 131.2862 74.6324 1.0017 -0.0017
|
|
8 4 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
9 4 -2.6027 80.5247 170.8242 1.0439 -0.0420
|
|
10 4 -3.8929 24.2471 140.5275 1.0248 -0.0242
|
|
11 4 -2.6593 70.7412 161.6482 1.0429 -0.0411
|
|
12 4 -0.9512 114.5031 85.8343 1.0053 -0.0053
|
|
13 4 -2.0907 95.2724 142.8494 1.0214 -0.0209
|
|
14 4 -2.6027 80.2296 166.7200 1.0423 -0.0405
|
|
15 4 -5.2110 2.8603 106.3529 1.0191 -0.0188
|
|
16 4 -5.9070 -5.7627 78.3095 1.0027 -0.0027
|
|
17 4 -4.5555 11.6755 121.2761 1.0159 -0.0157
|
|
18 4 -2.6593 70.8405 161.3837 1.0429 -0.0411
|
|
19 4 -2.9614 53.1762 169.6946 1.0452 -0.0432
|
|
20 4 -3.8929 24.4085 139.5036 1.0246 -0.0240
|
|
21 4 -5.9070 -4.7960 78.1121 1.0025 -0.0025
|
|
22 4 -6.9896 -4.1866 70.0016 1.0147 -0.0145
|
|
23 4 -5.9070 -4.7960 78.1121 1.0025 -0.0025
|
|
24 4 -3.8929 24.4085 139.5035 1.0246 -0.0240
|
|
25 4 -2.0907 95.2724 142.8492 1.0214 -0.0209
|
|
26 4 -2.6593 70.8405 161.3836 1.0429 -0.0411
|
|
27 4 -4.5555 11.6755 121.2761 1.0159 -0.0157
|
|
28 4 -5.9070 -5.7627 78.3096 1.0027 -0.0027
|
|
29 4 -5.2110 2.8602 106.3529 1.0191 -0.0188
|
|
30 4 -2.6027 80.2297 166.7199 1.0423 -0.0405
|
|
31 4 -0.4527 131.2862 74.6323 1.0017 -0.0017
|
|
32 4 -0.9512 114.5031 85.8343 1.0053 -0.0053
|
|
33 4 -2.6593 70.7412 161.6481 1.0429 -0.0411
|
|
34 4 -3.8929 24.2471 140.5275 1.0248 -0.0242
|
|
35 4 -2.6027 80.5249 170.8241 1.0439 -0.0420
|
|
36 4 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
37 4 -0.4527 133.6064 76.8549 1.0021 -0.0021
|
|
38 4 -1.5590 114.2462 113.3099 1.0056 -0.0056
|
|
39 4 -2.6027 80.4737 167.2355 1.0424 -0.0407
|
|
40 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
41 4 -2.6593 72.2645 163.8959 1.0433 -0.0415
|
|
42 4 -0.9512 116.8879 86.6169 1.0048 -0.0048
|
|
43 4 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
44 4 -0.4527 133.6063 76.8549 1.0021 -0.0021
|
|
45 4 -0.9512 116.8879 86.6169 1.0048 -0.0048
|
|
46 4 -2.6593 72.2645 163.8960 1.0433 -0.0415
|
|
47 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
48 4 -2.6027 80.4738 167.2354 1.0424 -0.0407
|
|
49 4 -2.6027 80.2296 166.7200 1.0423 -0.0405
|
|
50 4 -0.9512 114.5031 85.8343 1.0053 -0.0053
|
|
51 4 -2.6027 80.4738 167.2355 1.0424 -0.0407
|
|
52 4 -3.9563 26.6262 143.1471 1.0250 -0.0244
|
|
53 4 -5.2565 2.8108 109.1829 1.0203 -0.0199
|
|
54 4 -3.9563 26.7252 142.1141 1.0248 -0.0242
|
|
55 4 -3.8929 24.4085 139.5036 1.0246 -0.0240
|
|
56 4 -2.6593 70.8405 161.3837 1.0429 -0.0411
|
|
57 4 -3.9563 26.7253 142.1141 1.0248 -0.0242
|
|
58 4 -5.9070 -5.2414 80.0256 1.0028 -0.0028
|
|
59 4 -7.0563 -3.4626 78.0677 1.0169 -0.0167
|
|
60 4 -5.2565 3.2636 108.4092 1.0202 -0.0198
|
|
61 4 -2.6593 70.8405 161.3836 1.0429 -0.0411
|
|
62 4 -3.8929 24.4085 139.5035 1.0246 -0.0240
|
|
63 4 -5.2565 3.2636 108.4092 1.0202 -0.0198
|
|
64 4 -7.0563 -3.4626 78.0676 1.0169 -0.0167
|
|
65 4 -5.9070 -5.2414 80.0256 1.0028 -0.0028
|
|
66 4 -3.9563 26.7253 142.1141 1.0248 -0.0242
|
|
67 4 -0.9512 114.5031 85.8343 1.0053 -0.0053
|
|
68 4 -2.6027 80.2297 166.7198 1.0423 -0.0405
|
|
69 4 -3.9563 26.7253 142.1141 1.0248 -0.0242
|
|
70 4 -5.2565 2.8109 109.1830 1.0203 -0.0199
|
|
71 4 -3.9563 26.6261 143.1472 1.0250 -0.0244
|
|
72 4 -2.6027 80.4737 167.2356 1.0424 -0.0407
|
|
73 4 -2.0907 96.6238 145.9768 1.0219 -0.0215
|
|
74 4 -2.6027 80.4737 167.2355 1.0424 -0.0407
|
|
75 4 -5.2110 2.8603 106.3528 1.0191 -0.0188
|
|
76 4 -5.9070 -5.2414 80.0256 1.0028 -0.0028
|
|
77 4 -4.5555 12.3556 124.5641 1.0166 -0.0164
|
|
78 4 -2.6593 72.2644 163.8960 1.0433 -0.0415
|
|
79 4 -2.6027 80.5247 170.8242 1.0439 -0.0420
|
|
80 4 -0.9512 116.8879 86.6169 1.0048 -0.0048
|
|
81 4 -2.6027 80.5249 170.8240 1.0439 -0.0420
|
|
82 4 -3.9563 26.6262 143.1471 1.0250 -0.0244
|
|
83 4 -5.2565 1.7441 111.0822 1.0209 -0.0205
|
|
84 4 -3.9563 26.6262 143.1470 1.0250 -0.0244
|
|
85 4 -5.2110 2.8603 106.3529 1.0191 -0.0188
|
|
86 4 -2.6027 80.4738 167.2355 1.0424 -0.0407
|
|
87 4 -2.0907 96.6238 145.9767 1.0219 -0.0215
|
|
88 4 -2.6593 72.2645 163.8959 1.0433 -0.0415
|
|
89 4 -4.5555 12.3556 124.5641 1.0166 -0.0164
|
|
90 4 -5.9070 -5.2414 80.0255 1.0028 -0.0028
|
|
91 4 -5.9070 -4.7960 78.1121 1.0025 -0.0025
|
|
92 4 -3.9563 26.7253 142.1141 1.0248 -0.0242
|
|
93 4 -2.6593 70.7413 161.6482 1.0429 -0.0411
|
|
94 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
95 4 -5.2565 1.7441 111.0822 1.0209 -0.0205
|
|
96 4 -7.0563 -3.4626 78.0676 1.0169 -0.0167
|
|
97 4 -4.5555 11.6755 121.2761 1.0159 -0.0157
|
|
98 4 -5.2565 3.2636 108.4092 1.0202 -0.0198
|
|
99 4 -4.5555 11.6755 121.2761 1.0159 -0.0157
|
|
100 4 -5.2565 2.8108 109.1829 1.0203 -0.0199
|
|
101 4 -4.5555 12.3556 124.5641 1.0166 -0.0164
|
|
102 4 -5.2565 2.8109 109.1830 1.0203 -0.0199
|
|
103 4 -2.6593 70.7412 161.6481 1.0429 -0.0411
|
|
104 4 -3.9563 26.7253 142.1141 1.0248 -0.0242
|
|
105 4 -5.9070 -4.7960 78.1121 1.0025 -0.0025
|
|
106 4 -7.0563 -3.4626 78.0677 1.0169 -0.0167
|
|
107 4 -5.2565 1.7441 111.0822 1.0209 -0.0205
|
|
108 4 -3.8929 24.5290 142.4158 1.0250 -0.0244
|
|
109 4 -2.9614 54.1480 173.0178 1.0458 -0.0438
|
|
110 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
111 4 -5.9070 -5.2414 80.0256 1.0028 -0.0028
|
|
112 4 -6.9896 -4.1865 70.0015 1.0147 -0.0145
|
|
113 4 -5.9070 -5.2414 80.0255 1.0028 -0.0028
|
|
114 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
115 4 -3.8929 24.2471 140.5275 1.0248 -0.0242
|
|
116 4 -2.6593 72.2644 163.8959 1.0433 -0.0415
|
|
117 4 -3.9563 26.6262 143.1471 1.0250 -0.0244
|
|
118 4 -5.9070 -5.7627 78.3096 1.0027 -0.0027
|
|
119 4 -7.0563 -3.4626 78.0676 1.0169 -0.0167
|
|
120 4 -5.2565 2.8108 109.1829 1.0203 -0.0199
|
|
121 4 -5.9070 -5.7627 78.3095 1.0027 -0.0027
|
|
122 4 -3.9563 26.6262 143.1470 1.0250 -0.0244
|
|
123 4 -2.6593 72.2645 163.8959 1.0433 -0.0415
|
|
124 4 -3.8929 24.2471 140.5274 1.0248 -0.0242
|
|
125 4 -5.2565 2.8109 109.1830 1.0203 -0.0199
|
|
126 4 -7.0563 -3.4626 78.0677 1.0169 -0.0167
|
|
127 4 -6.9896 -4.1865 70.0015 1.0147 -0.0145
|
|
128 4 -5.9070 -5.2414 80.0255 1.0028 -0.0028
|
|
129 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
130 4 -2.9614 54.1481 173.0179 1.0458 -0.0438
|
|
131 4 -3.8929 24.5290 142.4158 1.0250 -0.0244
|
|
132 4 -5.9070 -5.2414 80.0256 1.0028 -0.0028
|
|
133 4 -5.9070 -5.7627 78.3096 1.0027 -0.0027
|
|
134 4 -7.0563 -3.4626 78.0676 1.0169 -0.0167
|
|
135 4 -5.2565 2.8108 109.1829 1.0203 -0.0199
|
|
136 4 -3.8929 24.2471 140.5276 1.0248 -0.0242
|
|
137 4 -2.6593 72.2644 163.8960 1.0433 -0.0415
|
|
138 4 -3.9563 26.6261 143.1471 1.0250 -0.0244
|
|
139 4 -3.8929 24.2471 140.5275 1.0248 -0.0242
|
|
140 4 -5.2565 2.8109 109.1830 1.0203 -0.0199
|
|
141 4 -7.0563 -3.4626 78.0677 1.0169 -0.0167
|
|
142 4 -5.9070 -5.7627 78.3096 1.0027 -0.0027
|
|
143 4 -3.9563 26.6262 143.1471 1.0250 -0.0244
|
|
144 4 -2.6593 72.2645 163.8959 1.0433 -0.0415
|
|
145 4 -2.0907 96.6238 145.9766 1.0219 -0.0215
|
|
146 4 -2.6593 72.2645 163.8959 1.0433 -0.0415
|
|
147 4 -4.5555 12.3556 124.5641 1.0166 -0.0164
|
|
148 4 -5.9070 -5.2414 80.0255 1.0028 -0.0028
|
|
149 4 -5.2110 2.8602 106.3529 1.0191 -0.0188
|
|
150 4 -2.6027 80.4738 167.2355 1.0424 -0.0407
|
|
151 4 -2.6593 70.7412 161.6482 1.0429 -0.0411
|
|
152 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
153 4 -5.2565 1.7441 111.0822 1.0209 -0.0205
|
|
154 4 -7.0563 -3.4626 78.0676 1.0169 -0.0167
|
|
155 4 -5.9070 -4.7960 78.1121 1.0025 -0.0025
|
|
156 4 -3.9563 26.7252 142.1141 1.0248 -0.0242
|
|
157 4 -4.5555 11.6755 121.2761 1.0159 -0.0157
|
|
158 4 -5.2565 2.8108 109.1829 1.0203 -0.0199
|
|
159 4 -4.5555 12.3556 124.5641 1.0166 -0.0164
|
|
160 4 -5.2565 2.8109 109.1829 1.0203 -0.0199
|
|
161 4 -4.5555 11.6755 121.2761 1.0159 -0.0157
|
|
162 4 -5.2565 3.2636 108.4092 1.0202 -0.0198
|
|
163 4 -5.9070 -4.7960 78.1121 1.0025 -0.0025
|
|
164 4 -7.0563 -3.4626 78.0677 1.0169 -0.0167
|
|
165 4 -5.2565 1.7441 111.0822 1.0209 -0.0205
|
|
166 4 -3.8929 24.5290 142.4158 1.0250 -0.0244
|
|
167 4 -2.6593 70.7412 161.6481 1.0429 -0.0411
|
|
168 4 -3.9563 26.7253 142.1141 1.0248 -0.0242
|
|
169 4 -5.2110 2.8603 106.3528 1.0191 -0.0188
|
|
170 4 -5.9070 -5.2414 80.0256 1.0028 -0.0028
|
|
171 4 -4.5555 12.3556 124.5641 1.0166 -0.0164
|
|
172 4 -2.6593 72.2644 163.8960 1.0433 -0.0415
|
|
173 4 -2.0907 96.6238 145.9768 1.0219 -0.0215
|
|
174 4 -2.6027 80.4737 167.2356 1.0424 -0.0407
|
|
175 4 -2.6027 80.5249 170.8241 1.0439 -0.0420
|
|
176 4 -3.9563 26.6261 143.1472 1.0250 -0.0244
|
|
177 4 -5.2565 1.7441 111.0822 1.0209 -0.0205
|
|
178 4 -3.9563 26.6261 143.1471 1.0250 -0.0244
|
|
179 4 -2.6027 80.5247 170.8242 1.0439 -0.0420
|
|
180 4 -0.9512 116.8879 86.6169 1.0048 -0.0048
|
|
181 4 -0.4527 133.6063 76.8549 1.0021 -0.0021
|
|
182 4 -0.9512 116.8879 86.6169 1.0048 -0.0048
|
|
183 4 -2.6593 72.2645 163.8960 1.0433 -0.0415
|
|
184 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
185 4 -2.6027 80.4738 167.2355 1.0424 -0.0407
|
|
186 4 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
187 4 -0.9512 114.5031 85.8343 1.0053 -0.0053
|
|
188 4 -2.6027 80.4738 167.2354 1.0424 -0.0407
|
|
189 4 -3.9563 26.6262 143.1471 1.0250 -0.0244
|
|
190 4 -5.2565 2.8108 109.1829 1.0203 -0.0199
|
|
191 4 -3.9563 26.7252 142.1142 1.0248 -0.0242
|
|
192 4 -2.6027 80.2296 166.7200 1.0423 -0.0405
|
|
193 4 -2.6593 70.8405 161.3836 1.0429 -0.0411
|
|
194 4 -3.9563 26.7252 142.1141 1.0248 -0.0242
|
|
195 4 -5.9070 -5.2414 80.0256 1.0028 -0.0028
|
|
196 4 -7.0563 -3.4626 78.0677 1.0169 -0.0167
|
|
197 4 -5.2565 3.2636 108.4092 1.0202 -0.0198
|
|
198 4 -3.8929 24.4085 139.5037 1.0246 -0.0240
|
|
199 4 -3.8929 24.4085 139.5035 1.0246 -0.0240
|
|
200 4 -5.2565 3.2636 108.4092 1.0202 -0.0198
|
|
201 4 -7.0563 -3.4626 78.0676 1.0169 -0.0167
|
|
202 4 -5.9070 -5.2414 80.0256 1.0028 -0.0028
|
|
203 4 -3.9563 26.7253 142.1141 1.0248 -0.0242
|
|
204 4 -2.6593 70.8405 161.3836 1.0429 -0.0411
|
|
205 4 -2.6027 80.2297 166.7198 1.0423 -0.0405
|
|
206 4 -3.9563 26.7253 142.1141 1.0248 -0.0242
|
|
207 4 -5.2565 2.8108 109.1829 1.0203 -0.0199
|
|
208 4 -3.9563 26.6261 143.1471 1.0250 -0.0244
|
|
209 4 -2.6027 80.4737 167.2356 1.0424 -0.0407
|
|
210 4 -0.9512 114.5031 85.8343 1.0053 -0.0053
|
|
211 4 -1.5590 114.2463 113.3099 1.0056 -0.0056
|
|
212 4 -2.6027 80.4737 167.2356 1.0424 -0.0407
|
|
213 4 -3.8929 24.5290 142.4157 1.0250 -0.0244
|
|
214 4 -2.6593 72.2645 163.8959 1.0433 -0.0415
|
|
215 4 -0.9512 116.8879 86.6169 1.0048 -0.0048
|
|
216 4 -0.4527 133.6063 76.8549 1.0021 -0.0021
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 36Mb
|
|
VmPeak = 304Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 15.85s CPU 16.18s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 29 calls)
|
|
init_us_1 : 0.31s CPU 0.31s WALL ( 29 calls)
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 1.81s CPU 1.89s WALL ( 1 calls)
|
|
ep-interp : 1.70s CPU 1.77s WALL ( 216 calls)
|
|
|
|
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
ep: step 1 : 0.00s CPU 0.00s WALL ( 162 calls)
|
|
ep: step 2 : 0.03s CPU 0.03s WALL ( 162 calls)
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 216 calls)
|
|
HamW2B : 0.41s CPU 0.43s WALL ( 93744 calls)
|
|
ephW2Bp : 0.04s CPU 0.04s WALL ( 216 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 20.23s CPU 20.73s WALL
|
|
|
|
|
|
Please consider citing:
|
|
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
|
|
In addition, if you used anisotropic Eliashberg superconductivity please cite:
|
|
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
|
|
if you used transport properties (scattering rates, mobility) please cite:
|
|
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
|