H LATTICE,NONEQUIV.ATOMS 26 143 P3 MODE OF CALC=RELA unit=bohr 11.816646 11.816646 37.923969 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.69350000 MULT= 1 ISPLIT=15 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.31110000 Y=0.33340000 Z=0.84670000 MULT= 3 ISPLIT=15 -3: X=0.66660000 Y=0.97770000 Z=0.84670000 -3: X=0.02230000 Y=0.68890000 Z=0.84670000 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02860000 Y=0.33350000 Z=0.53500000 MULT= 3 ISPLIT=15 -4: X=0.66650000 Y=0.69510000 Z=0.53500000 -4: X=0.30490000 Y=0.97140000 Z=0.53500000 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03060000 Y=0.33340000 Z=0.34670000 MULT= 3 ISPLIT=15 -5: X=0.66660000 Y=0.69720000 Z=0.34670000 -5: X=0.30280000 Y=0.96940000 Z=0.34670000 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.02870000 Y=0.33333333 Z=0.15850000 MULT= 3 ISPLIT=15 -6: X=0.66666667 Y=0.69536667 Z=0.15850000 -6: X=0.30463333 Y=0.97130000 Z=0.15850000 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.68850000 MULT= 1 ISPLIT=15 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.00500000 MULT= 1 ISPLIT=15 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.42160000 Y=0.08790000 Z=0.84690000 MULT= 3 ISPLIT=15 -9: X=0.91210000 Y=0.33370000 Z=0.84690000 -9: X=0.66630000 Y=0.57840000 Z=0.84690000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.41780000 Y=0.33350000 Z=0.54060000 MULT= 3 ISPLIT=15 -10: X=0.66650000 Y=0.08430000 Z=0.54060000 -10: X=0.91570000 Y=0.58220000 Z=0.54060000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.41600000 Y=0.33230000 Z=0.34660000 MULT= 3 ISPLIT=15 -11: X=0.66770000 Y=0.08370000 Z=0.34660000 -11: X=0.91630000 Y=0.58400000 Z=0.34660000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.41860000 Y=0.33390000 Z=0.15250000 MULT= 3 ISPLIT=15 -12: X=0.66610000 Y=0.08470000 Z=0.15250000 -12: X=0.91530000 Y=0.58140000 Z=0.15250000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.28930000 Y=0.39190000 Z=0.94150000 MULT= 3 ISPLIT=15 -13: X=0.60810000 Y=0.89740000 Z=0.94150000 -13: X=0.10260000 Y=0.71070000 Z=0.94150000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.23080000 Y=0.27470000 Z=0.75240000 MULT= 3 ISPLIT=15 -14: X=0.72530000 Y=0.95610000 Z=0.75240000 -14: X=0.04390000 Y=0.76920000 Z=0.75240000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.03780000 Y=0.27850000 Z=0.63840000 MULT= 3 ISPLIT=15 -15: X=0.72150000 Y=0.75930000 Z=0.63840000 -15: X=0.24070000 Y=0.96220000 Z=0.63840000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.03530000 Y=0.29990000 Z=0.24950000 MULT= 3 ISPLIT=15 -16: X=0.70010000 Y=0.73540000 Z=0.24950000 -16: X=0.26460000 Y=0.96470000 Z=0.24950000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.06830000 Y=0.36690000 Z=0.44420000 MULT= 3 ISPLIT=15 -17: X=0.63310000 Y=0.70140000 Z=0.44420000 -17: X=0.29860000 Y=0.93170000 Z=0.44420000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.09320000 Y=0.38860000 Z=0.05550000 MULT= 3 ISPLIT=15 -18: X=0.61140000 Y=0.70460000 Z=0.05550000 -18: X=0.29540000 Y=0.90680000 Z=0.05550000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.00000000 Y=0.00000000 Z=0.86840000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.00000000 Y=0.00000000 Z=0.53020000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.00000000 Y=0.00000000 Z=0.35660000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.00000000 Y=0.00000000 Z=0.13190000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.33333333 Y=0.66666667 Z=0.82420000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.33333333 Y=0.66666667 Z=0.56250000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.33333333 Y=0.66666667 Z=0.33640000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.33333333 Y=0.66666667 Z=0.16350000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000