P LATTICE,NONEQUIV.ATOMS 40 1 P1 MODE OF CALC=RELA unit=bohr 15.525990 15.975745 20.397704 70.910000 89.890000 68.820000 ATOM -1: X=0.86900000 Y=0.61700000 Z=0.32200000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 1.84 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 -2: X=0.69460000 Y=0.07340000 Z=0.69670000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 1.84 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 -3: X=0.19330000 Y=0.07640000 Z=0.99780000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 1.84 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 -4: X=0.36480000 Y=0.61850000 Z=0.61920000 MULT= 1 ISPLIT= 8 Te NPT= 781 R0=.000010000 RMT= 1.84 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=0.64320000 Y=0.58790000 Z=0.93820000 MULT= 1 ISPLIT= 8 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.41370000 Y=0.10850000 Z=0.37120000 MULT= 1 ISPLIT= 8 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.93260000 Y=0.08660000 Z=0.31000000 MULT= 1 ISPLIT= 8 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.12680000 Y=0.60640000 Z=0.00060000 MULT= 1 ISPLIT= 8 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.80800000 Y=0.70400000 Z=0.13400000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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=0.04200000 Y=0.41500000 Z=0.27300000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -11: X=0.28000000 Y=0.98400000 Z=0.18600000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -12: X=0.72600000 Y=0.86700000 Z=0.31400000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -13: X=0.82300000 Y=0.81100000 Z=0.80800000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -14: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -15: X=0.52000000 Y=0.27700000 Z=0.55100000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -16: X=0.33900000 Y=0.81900000 Z=0.02000000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -17: X=0.50300000 Y=0.00300000 Z=0.73100000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -18: X=0.02900000 Y=0.28700000 Z=0.03200000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -19: X=0.05200000 Y=0.70300000 Z=0.31800000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -20: X=0.77000000 Y=0.97800000 Z=0.55800000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -21: X=0.22800000 Y=0.87000000 Z=0.50100000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -22: X=0.52200000 Y=0.40300000 Z=0.76000000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -23: X=0.56500000 Y=0.67500000 Z=0.57000000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -24: X=0.32100000 Y=0.70600000 Z=0.76300000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.67 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 -25: X=0.47900000 Y=0.65200000 Z=0.32500000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.36300000 Y=0.49000000 Z=0.25800000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.07300000 Y=0.04700000 Z=0.71900000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -28: X=0.65000000 Y=0.43000000 Z=0.26000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -29: X=0.89000000 Y=0.45200000 Z=0.74400000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -30: X=0.91800000 Y=0.23000000 Z=0.53600000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -31: X=0.18900000 Y=0.22100000 Z=0.58000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -32: X=0.15000000 Y=0.43400000 Z=0.76800000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -33: X=0.56000000 Y=0.04300000 Z=0.01500000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -34: X=0.42500000 Y=0.28100000 Z=0.04600000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -35: X=0.96100000 Y=0.64400000 Z=0.59600000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -36: X=0.69600000 Y=0.20500000 Z=0.04400000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.07 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -37: X=0.01400000 Y=0.51200000 Z=0.70800000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.01 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -38: X=0.49200000 Y=0.51000000 Z=0.28100000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.01 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -39: X=0.07100000 Y=0.17200000 Z=0.61500000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.01 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -40: X=0.55400000 Y=0.16600000 Z=0.03400000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.01 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000