P LATTICE,NONEQUIV.ATOMS 9 55 Pbam MODE OF CALC=RELA unit=bohr 19.861022 34.434590 9.144385 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.24500000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75500000 -1: X=0.50000000 Y=0.50000000 Z=0.24500000 -1: X=0.50000000 Y=0.50000000 Z=0.75500000 Si NPT= 781 R0=.000100000 RMT= 2.11 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06600000 Y=0.12000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.93400000 Y=0.88000000 Z=0.50000000 -2: X=0.43400000 Y=0.62000000 Z=0.50000000 -2: X=0.56600000 Y=0.38000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.29100000 Y=0.46300000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.70900000 Y=0.53700000 Z=0.50000000 -3: X=0.20900000 Y=0.96300000 Z=0.50000000 -3: X=0.79100000 Y=0.03700000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.19400000 Y=0.05900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.80600000 Y=0.94100000 Z=0.00000000 -4: X=0.30600000 Y=0.55900000 Z=0.00000000 -4: X=0.69400000 Y=0.44100000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.39900000 Y=0.38900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.60100000 Y=0.61100000 Z=0.00000000 -5: X=0.10100000 Y=0.88900000 Z=0.00000000 -5: X=0.89900000 Y=0.11100000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.14200000 Y=0.43500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.85800000 Y=0.56500000 Z=0.00000000 -6: X=0.35800000 Y=0.93500000 Z=0.00000000 -6: X=0.64200000 Y=0.06500000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.32800000 Y=0.30900000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.67200000 Y=0.69100000 Z=0.50000000 -7: X=0.17200000 Y=0.80900000 Z=0.50000000 -7: X=0.82800000 Y=0.19100000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -8: X=0.33400000 Y=0.10000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.66600000 Y=0.90000000 Z=0.50000000 -8: X=0.16600000 Y=0.60000000 Z=0.50000000 -8: X=0.83400000 Y=0.40000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -9: X=0.11000000 Y=0.20600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.89000000 Y=0.79400000 Z=0.00000000 -9: X=0.39000000 Y=0.70600000 Z=0.00000000 -9: X=0.61000000 Y=0.29400000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000