P LATTICE,NONEQUIV.ATOMS 11 61 Pbca MODE OF CALC=RELA unit=bohr 24.487071 26.909700 24.630690 90.000000 90.000000 90.000000 ATOM -1: X=0.13360000 Y=0.04810000 Z=0.47210000 MULT= 8 ISPLIT=15 -1: X=0.86640000 Y=0.95190000 Z=0.52790000 -1: X=0.63360000 Y=0.04810000 Z=0.02790000 -1: X=0.36640000 Y=0.95190000 Z=0.97210000 -1: X=0.36640000 Y=0.54810000 Z=0.47210000 -1: X=0.63360000 Y=0.45190000 Z=0.52790000 -1: X=0.86640000 Y=0.54810000 Z=0.02790000 -1: X=0.13360000 Y=0.45190000 Z=0.97210000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.44100000 Y=0.11320000 Z=0.04780000 MULT= 8 ISPLIT=15 -2: X=0.55900000 Y=0.88680000 Z=0.95220000 -2: X=0.94100000 Y=0.11320000 Z=0.45220000 -2: X=0.05900000 Y=0.88680000 Z=0.54780000 -2: X=0.05900000 Y=0.61320000 Z=0.04780000 -2: X=0.94100000 Y=0.38680000 Z=0.95220000 -2: X=0.55900000 Y=0.61320000 Z=0.45220000 -2: X=0.44100000 Y=0.38680000 Z=0.54780000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00630000 Y=0.44910000 Z=0.13430000 MULT= 8 ISPLIT=15 -3: X=0.99370000 Y=0.55090000 Z=0.86570000 -3: X=0.50630000 Y=0.44910000 Z=0.36570000 -3: X=0.49370000 Y=0.55090000 Z=0.63430000 -3: X=0.49370000 Y=0.94910000 Z=0.13430000 -3: X=0.50630000 Y=0.05090000 Z=0.86570000 -3: X=0.99370000 Y=0.94910000 Z=0.36570000 -3: X=0.00630000 Y=0.05090000 Z=0.63430000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32270000 Y=0.12170000 Z=0.42700000 MULT= 8 ISPLIT=15 -4: X=0.67730000 Y=0.87830000 Z=0.57300000 -4: X=0.82270000 Y=0.12170000 Z=0.07300000 -4: X=0.17730000 Y=0.87830000 Z=0.92700000 -4: X=0.17730000 Y=0.62170000 Z=0.42700000 -4: X=0.82270000 Y=0.37830000 Z=0.57300000 -4: X=0.67730000 Y=0.62170000 Z=0.07300000 -4: X=0.32270000 Y=0.37830000 Z=0.92700000 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 -5: X=0.08120000 Y=0.28570000 Z=0.05800000 MULT= 8 ISPLIT=15 -5: X=0.91880000 Y=0.71430000 Z=0.94200000 -5: X=0.58120000 Y=0.28570000 Z=0.44200000 -5: X=0.41880000 Y=0.71430000 Z=0.55800000 -5: X=0.41880000 Y=0.78570000 Z=0.05800000 -5: X=0.58120000 Y=0.21430000 Z=0.94200000 -5: X=0.91880000 Y=0.78570000 Z=0.44200000 -5: X=0.08120000 Y=0.21430000 Z=0.55800000 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=0.06680000 Y=0.11040000 Z=0.28750000 MULT= 8 ISPLIT=15 -6: X=0.93320000 Y=0.88960000 Z=0.71250000 -6: X=0.56680000 Y=0.11040000 Z=0.21250000 -6: X=0.43320000 Y=0.88960000 Z=0.78750000 -6: X=0.43320000 Y=0.61040000 Z=0.28750000 -6: X=0.56680000 Y=0.38960000 Z=0.71250000 -6: X=0.93320000 Y=0.61040000 Z=0.21250000 -6: X=0.06680000 Y=0.38960000 Z=0.78750000 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=0.35770000 Y=0.27660000 Z=0.11560000 MULT= 8 ISPLIT=15 -7: X=0.64230000 Y=0.72340000 Z=0.88440000 -7: X=0.85770000 Y=0.27660000 Z=0.38440000 -7: X=0.14230000 Y=0.72340000 Z=0.61560000 -7: X=0.14230000 Y=0.77660000 Z=0.11560000 -7: X=0.85770000 Y=0.22340000 Z=0.88440000 -7: X=0.64230000 Y=0.77660000 Z=0.38440000 -7: X=0.35770000 Y=0.22340000 Z=0.61560000 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=0.29830000 Y=0.01550000 Z=0.15550000 MULT= 8 ISPLIT=15 -8: X=0.70170000 Y=0.98450000 Z=0.84450000 -8: X=0.79830000 Y=0.01550000 Z=0.34450000 -8: X=0.20170000 Y=0.98450000 Z=0.65550000 -8: X=0.20170000 Y=0.51550000 Z=0.15550000 -8: X=0.79830000 Y=0.48450000 Z=0.84450000 -8: X=0.70170000 Y=0.51550000 Z=0.34450000 -8: X=0.29830000 Y=0.48450000 Z=0.65550000 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=0.03820000 Y=0.37160000 Z=0.32220000 MULT= 8 ISPLIT=15 -9: X=0.96180000 Y=0.62840000 Z=0.67780000 -9: X=0.53820000 Y=0.37160000 Z=0.17780000 -9: X=0.46180000 Y=0.62840000 Z=0.82220000 -9: X=0.46180000 Y=0.87160000 Z=0.32220000 -9: X=0.53820000 Y=0.12840000 Z=0.67780000 -9: X=0.96180000 Y=0.87160000 Z=0.17780000 -9: X=0.03820000 Y=0.12840000 Z=0.82220000 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=0.31260000 Y=0.38400000 Z=0.38640000 MULT= 8 ISPLIT=15 -10: X=0.68740000 Y=0.61600000 Z=0.61360000 -10: X=0.81260000 Y=0.38400000 Z=0.11360000 -10: X=0.18740000 Y=0.61600000 Z=0.88640000 -10: X=0.18740000 Y=0.88400000 Z=0.38640000 -10: X=0.81260000 Y=0.11600000 Z=0.61360000 -10: X=0.68740000 Y=0.88400000 Z=0.11360000 -10: X=0.31260000 Y=0.11600000 Z=0.88640000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -11: X=0.50000000 Y=0.00000000 Z=0.50000000 -11: X=0.50000000 Y=0.50000000 Z=0.00000000 -11: X=0.00000000 Y=0.50000000 Z=0.50000000 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