P LATTICE,NONEQUIV.ATOMS 13 62 Pnma MODE OF CALC=RELA unit=bohr 58.205455 15.388040 17.336348 90.000000 90.000000 90.000000 ATOM -1: X=0.03770000 Y=0.25000000 Z=0.41620000 MULT= 4 ISPLIT=15 -1: X=0.96230000 Y=0.75000000 Z=0.58380000 -1: X=0.53770000 Y=0.25000000 Z=0.08380000 -1: X=0.46230000 Y=0.75000000 Z=0.91620000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29384000 Y=0.25000000 Z=0.89600000 MULT= 4 ISPLIT=15 -2: X=0.70616000 Y=0.75000000 Z=0.10400000 -2: X=0.79384000 Y=0.25000000 Z=0.60400000 -2: X=0.20616000 Y=0.75000000 Z=0.39600000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37541000 Y=0.25000000 Z=0.40130000 MULT= 4 ISPLIT=15 -3: X=0.62459000 Y=0.75000000 Z=0.59870000 -3: X=0.87541000 Y=0.25000000 Z=0.09870000 -3: X=0.12459000 Y=0.75000000 Z=0.90130000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.62519000 Y=0.25000000 Z=0.62330000 MULT= 4 ISPLIT=15 -4: X=0.37481000 Y=0.75000000 Z=0.37670000 -4: X=0.12519000 Y=0.25000000 Z=0.87670000 -4: X=0.87481000 Y=0.75000000 Z=0.12330000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12247000 Y=0.01580000 Z=0.15490000 MULT= 8 ISPLIT=15 -5: X=0.87753000 Y=0.98420000 Z=0.84510000 -5: X=0.62247000 Y=0.01580000 Z=0.34510000 -5: X=0.37753000 Y=0.98420000 Z=0.65490000 -5: X=0.37753000 Y=0.51580000 Z=0.65490000 -5: X=0.62247000 Y=0.48420000 Z=0.34510000 -5: X=0.87753000 Y=0.51580000 Z=0.84510000 -5: X=0.12247000 Y=0.48420000 Z=0.15490000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -6: X=0.30691000 Y=0.00410000 Z=0.26130000 MULT= 8 ISPLIT=15 -6: X=0.69309000 Y=0.99590000 Z=0.73870000 -6: X=0.80691000 Y=0.00410000 Z=0.23870000 -6: X=0.19309000 Y=0.99590000 Z=0.76130000 -6: X=0.19309000 Y=0.50410000 Z=0.76130000 -6: X=0.80691000 Y=0.49590000 Z=0.23870000 -6: X=0.69309000 Y=0.50410000 Z=0.73870000 -6: X=0.30691000 Y=0.49590000 Z=0.26130000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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=0.44291000 Y=0.00810000 Z=0.26600000 MULT= 8 ISPLIT=15 -7: X=0.55709000 Y=0.99190000 Z=0.73400000 -7: X=0.94291000 Y=0.00810000 Z=0.23400000 -7: X=0.05709000 Y=0.99190000 Z=0.76600000 -7: X=0.05709000 Y=0.50810000 Z=0.76600000 -7: X=0.94291000 Y=0.49190000 Z=0.23400000 -7: X=0.55709000 Y=0.50810000 Z=0.73400000 -7: X=0.44291000 Y=0.49190000 Z=0.26600000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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=0.02813000 Y=0.25000000 Z=0.00670000 MULT= 4 ISPLIT=15 -8: X=0.97187000 Y=0.75000000 Z=0.99330000 -8: X=0.52813000 Y=0.25000000 Z=0.49330000 -8: X=0.47187000 Y=0.75000000 Z=0.50670000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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=0.15191000 Y=0.25000000 Z=0.56070000 MULT= 4 ISPLIT=15 -9: X=0.84809000 Y=0.75000000 Z=0.43930000 -9: X=0.65191000 Y=0.25000000 Z=0.93930000 -9: X=0.34809000 Y=0.75000000 Z=0.06070000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -10: X=0.19174000 Y=0.25000000 Z=0.13880000 MULT= 4 ISPLIT=15 -10: X=0.80826000 Y=0.75000000 Z=0.86120000 -10: X=0.69174000 Y=0.25000000 Z=0.36120000 -10: X=0.30826000 Y=0.75000000 Z=0.63880000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -11: X=0.27966000 Y=0.25000000 Z=0.48370000 MULT= 4 ISPLIT=15 -11: X=0.72034000 Y=0.75000000 Z=0.51630000 -11: X=0.77966000 Y=0.25000000 Z=0.01630000 -11: X=0.22034000 Y=0.75000000 Z=0.98370000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -12: X=0.40643000 Y=0.25000000 Z=0.07090000 MULT= 4 ISPLIT=15 -12: X=0.59357000 Y=0.75000000 Z=0.92910000 -12: X=0.90643000 Y=0.25000000 Z=0.42910000 -12: X=0.09357000 Y=0.75000000 Z=0.57090000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -13: X=0.45071000 Y=0.25000000 Z=0.65170000 MULT= 4 ISPLIT=15 -13: X=0.54929000 Y=0.75000000 Z=0.34830000 -13: X=0.95071000 Y=0.25000000 Z=0.84830000 -13: X=0.04929000 Y=0.75000000 Z=0.15170000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000