P LATTICE,NONEQUIV.ATOMS 10 76 P41 MODE OF CALC=RELA unit=bohr 13.190288 13.190288 45.731372 90.000000 90.000000 90.000000 ATOM -1: X=0.24600000 Y=0.15200000 Z=0.62250000 MULT= 4 ISPLIT= 8 -1: X=0.84800000 Y=0.24600000 Z=0.87250000 -1: X=0.75400000 Y=0.84800000 Z=0.12250000 -1: X=0.15200000 Y=0.75400000 Z=0.37250000 I NPT= 781 R0=.000010000 RMT= 2.32 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23900000 Y=0.00100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.99900000 Y=0.23900000 Z=0.25000000 -2: X=0.76100000 Y=0.99900000 Z=0.50000000 -2: X=0.00100000 Y=0.76100000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 2.28 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21900000 Y=0.42100000 Z=0.56600000 MULT= 4 ISPLIT= 8 -3: X=0.57900000 Y=0.21900000 Z=0.81600000 -3: X=0.78100000 Y=0.57900000 Z=0.06600000 -3: X=0.42100000 Y=0.78100000 Z=0.31600000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31200000 Y=0.57000000 Z=0.43600000 MULT= 4 ISPLIT= 8 -4: X=0.43000000 Y=0.31200000 Z=0.68600000 -4: X=0.68800000 Y=0.43000000 Z=0.93600000 -4: X=0.57000000 Y=0.68800000 Z=0.18600000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.72400000 Y=0.18200000 Z=0.19000000 MULT= 4 ISPLIT= 8 -5: X=0.81800000 Y=0.72400000 Z=0.44000000 -5: X=0.27600000 Y=0.81800000 Z=0.69000000 -5: X=0.18200000 Y=0.27600000 Z=0.94000000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.11000000 Y=0.05800000 Z=0.79000000 MULT= 4 ISPLIT= 8 -6: X=0.94200000 Y=0.11000000 Z=0.04000000 -6: X=0.89000000 Y=0.94200000 Z=0.29000000 -6: X=0.05800000 Y=0.89000000 Z=0.54000000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07600000 Y=0.51900000 Z=0.20400000 MULT= 4 ISPLIT= 8 -7: X=0.48100000 Y=0.07600000 Z=0.45400000 -7: X=0.92400000 Y=0.48100000 Z=0.70400000 -7: X=0.51900000 Y=0.92400000 Z=0.95400000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24400000 Y=0.26300000 Z=0.31500000 MULT= 4 ISPLIT= 8 -8: X=0.73700000 Y=0.24400000 Z=0.56500000 -8: X=0.75600000 Y=0.73700000 Z=0.81500000 -8: X=0.26300000 Y=0.75600000 Z=0.06500000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.18000000 Y=0.05700000 Z=0.19300000 MULT= 4 ISPLIT= 8 -9: X=0.94300000 Y=0.18000000 Z=0.44300000 -9: X=0.82000000 Y=0.94300000 Z=0.69300000 -9: X=0.05700000 Y=0.82000000 Z=0.94300000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.40000000 Y=0.21400000 Z=0.05800000 MULT= 4 ISPLIT= 8 -10: X=0.78600000 Y=0.40000000 Z=0.30800000 -10: X=0.60000000 Y=0.78600000 Z=0.55800000 -10: X=0.21400000 Y=0.60000000 Z=0.80800000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000