P LATTICE,NONEQUIV.ATOMS 60 1 P1 MODE OF CALC=RELA unit=bohr 20.409042 22.884583 25.397919107.930000104.380000 97.500000 ATOM -1: X=0.48900000 Y=0.24400000 Z=0.45600000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.67000000 Y=0.25600000 Z=0.19200000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.86600000 Y=0.99700000 Z=0.25900000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.48400000 Y=0.80000000 Z=0.37000000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.69700000 Y=0.57000000 Z=0.44600000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.60600000 Y=0.93000000 Z=0.95100000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.51200000 Y=0.19300000 Z=0.61900000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.85200000 Y=0.43000000 Z=0.34400000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.82700000 Y=0.66200000 Z=0.00600000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.71400000 Y=0.00000000 Z=0.51300000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.43900000 Y=0.47700000 Z=0.12300000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.55700000 Y=0.57000000 Z=0.69900000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.77200000 Y=0.34600000 Z=0.77100000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.17900000 Y=0.40500000 Z=0.81400000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.96000000 Y=0.64400000 Z=0.74600000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.01700000 Y=0.40700000 Z=0.08700000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.32400000 Y=0.82400000 Z=0.64100000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.14100000 Y=0.10000000 Z=0.57200000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.24600000 Y=0.73900000 Z=0.05500000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.31200000 Y=0.51400000 Z=0.39800000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.99000000 Y=0.09000000 Z=0.82400000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.08500000 Y=0.75100000 Z=0.31900000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.39100000 Y=0.15700000 Z=0.88800000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.25600000 Y=0.17900000 Z=0.14700000 MULT= 1 ISPLIT= 8 Au NPT= 781 R0=.000005000 RMT= 2.27 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.68800000 Y=0.14400000 Z=0.37900000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.80800000 Y=0.10400000 Z=0.08400000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.83900000 Y=0.20600000 Z=0.93500000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.44100000 Y=0.89400000 Z=0.20900000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.44100000 Y=0.08000000 Z=0.07600000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.64800000 Y=0.68200000 Z=0.27400000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.69200000 Y=0.83300000 Z=0.12100000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.54400000 Y=0.00700000 Z=0.78000000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.83600000 Y=0.56200000 Z=0.19200000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -34: X=0.77300000 Y=0.72900000 Z=0.84500000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.76500000 Y=0.90700000 Z=0.68200000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.49200000 Y=0.39300000 Z=0.32300000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -37: X=0.57700000 Y=0.33900000 Z=0.03800000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -38: X=0.62500000 Y=0.47800000 Z=0.86500000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -39: X=0.54100000 Y=0.66300000 Z=0.52700000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -40: X=0.75200000 Y=0.43900000 Z=0.61100000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -41: X=0.89200000 Y=0.74900000 Z=0.59900000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -42: X=0.38400000 Y=0.40700000 Z=0.55800000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -43: X=0.10900000 Y=0.50700000 Z=0.64700000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -44: X=0.00500000 Y=0.52100000 Z=0.91400000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -45: X=0.43100000 Y=0.74100000 Z=0.81200000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -46: X=0.37600000 Y=0.59100000 Z=0.95400000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -47: X=0.17200000 Y=0.01000000 Z=0.75400000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -48: X=0.19300000 Y=0.83900000 Z=0.89900000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -49: X=0.26100000 Y=0.57700000 Z=0.18500000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -50: X=0.97700000 Y=0.21900000 Z=0.65900000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -51: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -52: X=0.08400000 Y=0.91900000 Z=0.19500000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -53: X=0.14700000 Y=0.67200000 Z=0.50200000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -54: X=0.34300000 Y=0.28700000 Z=0.71200000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -55: X=0.22400000 Y=0.31200000 Z=0.98900000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -56: X=0.29200000 Y=0.03200000 Z=0.30100000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -57: X=0.31500000 Y=0.01800000 Z=0.47200000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -58: X=0.09500000 Y=0.31600000 Z=0.25100000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -59: X=0.06600000 Y=0.17500000 Z=0.41500000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -60: X=0.92300000 Y=0.92300000 Z=0.41900000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 2.17 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000