P LATTICE,NONEQUIV.ATOMS 10 61 Pbca MODE OF CALC=RELA unit=bohr 12.595025 39.196699 34.083101 90.000000 90.000000 90.000000 ATOM -1: X=0.46940000 Y=0.38050000 Z=0.06020000 MULT= 8 ISPLIT= 8 -1: X=0.53060000 Y=0.61950000 Z=0.93980000 -1: X=0.96940000 Y=0.38050000 Z=0.43980000 -1: X=0.03060000 Y=0.61950000 Z=0.56020000 -1: X=0.03060000 Y=0.88050000 Z=0.06020000 -1: X=0.96940000 Y=0.11950000 Z=0.93980000 -1: X=0.53060000 Y=0.88050000 Z=0.43980000 -1: X=0.46940000 Y=0.11950000 Z=0.56020000 Au NPT= 781 R0=.000005000 RMT= 2.50000 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=0.47080000 Y=0.23200000 Z=0.34040000 MULT= 8 ISPLIT= 8 -2: X=0.52920000 Y=0.76800000 Z=0.65960000 -2: X=0.97080000 Y=0.23200000 Z=0.15960000 -2: X=0.02920000 Y=0.76800000 Z=0.84040000 -2: X=0.02920000 Y=0.73200000 Z=0.34040000 -2: X=0.97080000 Y=0.26800000 Z=0.65960000 -2: X=0.52920000 Y=0.73200000 Z=0.15960000 -2: X=0.47080000 Y=0.26800000 Z=0.84040000 Au NPT= 781 R0=.000005000 RMT= 2.50000 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=0.02780000 Y=0.01900000 Z=0.34530000 MULT= 8 ISPLIT= 8 -3: X=0.97220000 Y=0.98100000 Z=0.65470000 -3: X=0.52780000 Y=0.01900000 Z=0.15470000 -3: X=0.47220000 Y=0.98100000 Z=0.84530000 -3: X=0.47220000 Y=0.51900000 Z=0.34530000 -3: X=0.52780000 Y=0.48100000 Z=0.65470000 -3: X=0.97220000 Y=0.51900000 Z=0.15470000 -3: X=0.02780000 Y=0.48100000 Z=0.84530000 Au NPT= 781 R0=.000005000 RMT= 2.50000 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=0.04000000 Y=0.28260000 Z=0.31610000 MULT= 8 ISPLIT= 8 -4: X=0.96000000 Y=0.71740000 Z=0.68390000 -4: X=0.54000000 Y=0.28260000 Z=0.18390000 -4: X=0.46000000 Y=0.71740000 Z=0.81610000 -4: X=0.46000000 Y=0.78260000 Z=0.31610000 -4: X=0.54000000 Y=0.21740000 Z=0.68390000 -4: X=0.96000000 Y=0.78260000 Z=0.18390000 -4: X=0.04000000 Y=0.21740000 Z=0.81610000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05200000 Y=0.46990000 Z=0.31270000 MULT= 8 ISPLIT= 8 -5: X=0.94800000 Y=0.53010000 Z=0.68730000 -5: X=0.55200000 Y=0.46990000 Z=0.18730000 -5: X=0.44800000 Y=0.53010000 Z=0.81270000 -5: X=0.44800000 Y=0.96990000 Z=0.31270000 -5: X=0.55200000 Y=0.03010000 Z=0.68730000 -5: X=0.94800000 Y=0.96990000 Z=0.18730000 -5: X=0.05200000 Y=0.03010000 Z=0.81270000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04200000 Y=0.37540000 Z=0.12570000 MULT= 8 ISPLIT= 8 -6: X=0.95800000 Y=0.62460000 Z=0.87430000 -6: X=0.54200000 Y=0.37540000 Z=0.37430000 -6: X=0.45800000 Y=0.62460000 Z=0.62570000 -6: X=0.45800000 Y=0.87540000 Z=0.12570000 -6: X=0.54200000 Y=0.12460000 Z=0.87430000 -6: X=0.95800000 Y=0.87540000 Z=0.37430000 -6: X=0.04200000 Y=0.12460000 Z=0.62570000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25200000 Y=0.12670000 Z=0.20920000 MULT= 8 ISPLIT= 8 -7: X=0.74800000 Y=0.87330000 Z=0.79080000 -7: X=0.75200000 Y=0.12670000 Z=0.29080000 -7: X=0.24800000 Y=0.87330000 Z=0.70920000 -7: X=0.24800000 Y=0.62670000 Z=0.20920000 -7: X=0.75200000 Y=0.37330000 Z=0.79080000 -7: X=0.74800000 Y=0.62670000 Z=0.29080000 -7: X=0.25200000 Y=0.37330000 Z=0.70920000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.23400000 Y=0.21680000 Z=0.02190000 MULT= 8 ISPLIT= 8 -8: X=0.76600000 Y=0.78320000 Z=0.97810000 -8: X=0.73400000 Y=0.21680000 Z=0.47810000 -8: X=0.26600000 Y=0.78320000 Z=0.52190000 -8: X=0.26600000 Y=0.71680000 Z=0.02190000 -8: X=0.73400000 Y=0.28320000 Z=0.97810000 -8: X=0.76600000 Y=0.71680000 Z=0.47810000 -8: X=0.23400000 Y=0.28320000 Z=0.52190000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24900000 Y=0.02760000 Z=0.02100000 MULT= 8 ISPLIT= 8 -9: X=0.75100000 Y=0.97240000 Z=0.97900000 -9: X=0.74900000 Y=0.02760000 Z=0.47900000 -9: X=0.25100000 Y=0.97240000 Z=0.52100000 -9: X=0.25100000 Y=0.52760000 Z=0.02100000 -9: X=0.74900000 Y=0.47240000 Z=0.97900000 -9: X=0.75100000 Y=0.52760000 Z=0.47900000 -9: X=0.24900000 Y=0.47240000 Z=0.52100000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24500000 Y=0.12730000 Z=0.41750000 MULT= 8 ISPLIT= 8 -10: X=0.75500000 Y=0.87270000 Z=0.58250000 -10: X=0.74500000 Y=0.12730000 Z=0.08250000 -10: X=0.25500000 Y=0.87270000 Z=0.91750000 -10: X=0.25500000 Y=0.62730000 Z=0.41750000 -10: X=0.74500000 Y=0.37270000 Z=0.58250000 -10: X=0.75500000 Y=0.62730000 Z=0.08250000 -10: X=0.24500000 Y=0.37270000 Z=0.91750000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000