P LATTICE,NONEQUIV.ATOMS 10 17 P2221 MODE OF CALC=RELA unit=bohr 12.576127 14.639708 15.163162 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 1.98 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.50000000 Y=0.73150000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.26850000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 1.98 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.27210000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.72790000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 1.98 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.00000000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.79 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.09000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.91000000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.79 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.31900000 Y=0.50800000 Z=0.27800000 MULT= 4 ISPLIT= 8 -7: X=0.68100000 Y=0.49200000 Z=0.77800000 -7: X=0.31900000 Y=0.49200000 Z=0.72200000 -7: X=0.68100000 Y=0.50800000 Z=0.22200000 F NPT= 781 R0=.000100000 RMT= 1.79 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.56900000 Y=0.29300000 Z=0.00300000 MULT= 4 ISPLIT= 8 -8: X=0.43100000 Y=0.70700000 Z=0.50300000 -8: X=0.56900000 Y=0.70700000 Z=0.99700000 -8: X=0.43100000 Y=0.29300000 Z=0.49700000 F NPT= 781 R0=.000100000 RMT= 1.79 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.19300000 Y=0.18900000 Z=0.69100000 MULT= 4 ISPLIT= 8 -9: X=0.80700000 Y=0.81100000 Z=0.19100000 -9: X=0.19300000 Y=0.81100000 Z=0.30900000 -9: X=0.80700000 Y=0.18900000 Z=0.80900000 F NPT= 781 R0=.000100000 RMT= 1.79 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.20200000 Y=0.20100000 Z=0.20400000 MULT= 4 ISPLIT= 8 -10: X=0.79800000 Y=0.79900000 Z=0.70400000 -10: X=0.20200000 Y=0.79900000 Z=0.79600000 -10: X=0.79800000 Y=0.20100000 Z=0.29600000 F NPT= 781 R0=.000100000 RMT= 1.79 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000