[Wien] Change of structure symmetry attaching the "fine" structure file
Tomas Kana
kana at seznam.cz
Fri Oct 14 12:29:43 CEST 2016
Dear Pablo,
I attach the "fine" structure file TiO2-sup.struct_sgroup
I again recommend to erase (rather by using w2web
if you are not perfectly familiar with the formatting)
the Cu1 atom located at 0 0 0.
Best regards
Tomas
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P LATTICE,NONEQUIV.ATOMS: 56 6 Pm
MODE OF CALC=RELA unit=bohr
23.838706 23.838290 11.187184 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.63000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ti1 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.63000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ti2 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.00000000 Y=0.63000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ti3 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.50000000 Y=0.63000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ti4 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.75000000 Y=0.38122315 Z=0.50000000
MULT= 1 ISPLIT= 8
Ti5 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.25000000 Y=0.38122315 Z=0.50000000
MULT= 1 ISPLIT= 8
Ti6 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 7: X=0.25000000 Y=0.38122315 Z=0.00000000
MULT= 1 ISPLIT= 8
Ti7 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 8: X=0.75000000 Y=0.38122315 Z=0.00000000
MULT= 1 ISPLIT= 8
Ti8 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 9: X=0.75000000 Y=0.87877685 Z=0.50000000
MULT= 1 ISPLIT= 8
Ti9 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 10: X=0.25000000 Y=0.87877685 Z=0.50000000
MULT= 1 ISPLIT= 8
Ti10 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 11: X=0.25000000 Y=0.87877685 Z=0.00000000
MULT= 1 ISPLIT= 8
Ti11 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 12: X=0.75000000 Y=0.87877685 Z=0.00000000
MULT= 1 ISPLIT= 8
Ti12 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 13: X=0.00000000 Y=0.35739347 Z=0.25000000
MULT= 2 ISPLIT= 8
13: X=0.00000000 Y=0.35739347 Z=0.75000000
Ti13 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 14: X=0.50000000 Y=0.35739347 Z=0.75000000
MULT= 2 ISPLIT= 8
14: X=0.50000000 Y=0.35739347 Z=0.25000000
Ti14 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 15: X=0.00000000 Y=0.90260653 Z=0.25000000
MULT= 2 ISPLIT= 8
15: X=0.00000000 Y=0.90260653 Z=0.75000000
Ti15 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 16: X=0.50000000 Y=0.90260653 Z=0.75000000
MULT= 2 ISPLIT= 8
16: X=0.50000000 Y=0.90260653 Z=0.25000000
Ti16 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 17: X=0.25000000 Y=0.63000000 Z=0.75000000
MULT= 2 ISPLIT= 8
17: X=0.25000000 Y=0.63000000 Z=0.25000000
Ti17 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 18: X=0.75000000 Y=0.63000000 Z=0.25000000
MULT= 2 ISPLIT= 8
18: X=0.75000000 Y=0.63000000 Z=0.75000000
Ti18 NPT= 781 R0=0.00005000 RMT= 1.7900 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 19: X=0.00000000 Y=0.27104851 Z=0.50000000
MULT= 1 ISPLIT= 8
O 1 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 20: X=0.50000000 Y=0.27104851 Z=0.00000000
MULT= 1 ISPLIT= 8
O 2 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 21: X=0.00000000 Y=0.98895149 Z=0.50000000
MULT= 1 ISPLIT= 8
O 3 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 22: X=0.50000000 Y=0.98895149 Z=0.00000000
MULT= 1 ISPLIT= 8
O 4 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 23: X=0.00000000 Y=0.27104851 Z=0.00000000
MULT= 1 ISPLIT= 8
O 5 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 24: X=0.50000000 Y=0.27104851 Z=0.50000000
MULT= 1 ISPLIT= 8
O 6 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 25: X=0.00000000 Y=0.78447976 Z=0.50000000
MULT= 1 ISPLIT= 8
O 7 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 26: X=0.50000000 Y=0.78447976 Z=0.00000000
MULT= 1 ISPLIT= 8
O 8 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 27: X=0.00000000 Y=0.47552024 Z=0.50000000
MULT= 1 ISPLIT= 8
O 9 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 28: X=0.50000000 Y=0.47552024 Z=0.00000000
MULT= 1 ISPLIT= 8
O 10 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 29: X=0.00000000 Y=0.78447976 Z=0.00000000
MULT= 1 ISPLIT= 8
O 11 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 30: X=0.50000000 Y=0.78447976 Z=0.50000000
MULT= 1 ISPLIT= 8
O 12 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 31: X=0.00000000 Y=0.47552024 Z=0.00000000
MULT= 1 ISPLIT= 8
O 13 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 32: X=0.50000000 Y=0.47552024 Z=0.50000000
MULT= 1 ISPLIT= 8
O 14 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 33: X=0.75000000 Y=0.52709501 Z=0.50000000
MULT= 1 ISPLIT= 8
O 15 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 34: X=0.25000000 Y=0.52709501 Z=0.50000000
MULT= 1 ISPLIT= 8
O 16 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 35: X=0.25000000 Y=0.52709501 Z=0.00000000
MULT= 1 ISPLIT= 8
O 17 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 36: X=0.75000000 Y=0.52709501 Z=0.00000000
MULT= 1 ISPLIT= 8
O 18 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 37: X=0.75000000 Y=0.73290499 Z=0.50000000
MULT= 1 ISPLIT= 8
O 19 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 38: X=0.25000000 Y=0.73290499 Z=0.50000000
MULT= 1 ISPLIT= 8
O 20 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 39: X=0.25000000 Y=0.73290499 Z=0.00000000
MULT= 1 ISPLIT= 8
O 21 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 40: X=0.75000000 Y=0.73290499 Z=0.00000000
MULT= 1 ISPLIT= 8
O 22 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 41: X=0.65695451 Y=0.35413297 Z=0.75000000
MULT= 2 ISPLIT= 8
41: X=0.65695451 Y=0.35413297 Z=0.25000000
O 23 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 42: X=0.34304549 Y=0.35413297 Z=0.25000000
MULT= 2 ISPLIT= 8
42: X=0.34304549 Y=0.35413297 Z=0.75000000
O 24 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 43: X=0.15695451 Y=0.35413297 Z=0.25000000
MULT= 2 ISPLIT= 8
43: X=0.15695451 Y=0.35413297 Z=0.75000000
O 25 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 44: X=0.84304549 Y=0.35413297 Z=0.75000000
MULT= 2 ISPLIT= 8
44: X=0.84304549 Y=0.35413297 Z=0.25000000
O 26 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 45: X=0.84304550 Y=0.90586703 Z=0.25000000
MULT= 2 ISPLIT= 8
45: X=0.84304550 Y=0.90586703 Z=0.75000000
O 27 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 46: X=0.15695450 Y=0.90586703 Z=0.75000000
MULT= 2 ISPLIT= 8
46: X=0.15695450 Y=0.90586703 Z=0.25000000
O 28 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 47: X=0.34304550 Y=0.90586703 Z=0.75000000
MULT= 2 ISPLIT= 8
47: X=0.34304550 Y=0.90586703 Z=0.25000000
O 29 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 48: X=0.65695450 Y=0.90586703 Z=0.25000000
MULT= 2 ISPLIT= 8
48: X=0.65695450 Y=0.90586703 Z=0.75000000
O 30 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 49: X=0.89847289 Y=0.63000000 Z=0.25000000
MULT= 2 ISPLIT= 8
49: X=0.89847289 Y=0.63000000 Z=0.75000000
O 31 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 50: X=0.10152711 Y=0.63000000 Z=0.75000000
MULT= 2 ISPLIT= 8
50: X=0.10152711 Y=0.63000000 Z=0.25000000
O 32 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 51: X=0.39847289 Y=0.63000000 Z=0.75000000
MULT= 2 ISPLIT= 8
51: X=0.39847289 Y=0.63000000 Z=0.25000000
O 33 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 52: X=0.60152711 Y=0.63000000 Z=0.25000000
MULT= 2 ISPLIT= 8
52: X=0.60152711 Y=0.63000000 Z=0.75000000
O 34 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 53: X=0.75000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O 35 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 54: X=0.25000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O 36 NPT= 781 R0=0.00010000 RMT= 1.6200 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 55: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 0
Cu1 NPT= 781 R0=0.00005000 RMT= 1.6200 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 56: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 0
Cu2 NPT= 781 R0=0.00005000 RMT= 1.6200 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
2
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