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
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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