P LATTICE,NONEQUIV.ATOMS 27 2 P-1 MODE OF CALC=RELA unit=bohr 22.699390 25.284536 25.879799 76.700000 64.140000 75.680000 ATOM -1: X=0.73494000 Y=0.21640000 Z=0.50197000 MULT= 2 ISPLIT= 8 -1: X=0.26506000 Y=0.78360000 Z=0.49803000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.54354000 Y=0.24765000 Z=0.28709000 MULT= 2 ISPLIT= 8 -2: X=0.45646000 Y=0.75235000 Z=0.71291000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23973000 Y=0.58287000 Z=0.22971000 MULT= 2 ISPLIT= 8 -3: X=0.76027000 Y=0.41713000 Z=0.77029000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15515000 Y=0.22381000 Z=0.49825000 MULT= 2 ISPLIT= 8 -4: X=0.84485000 Y=0.77619000 Z=0.50175000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.93368000 Y=0.27114000 Z=0.07473000 MULT= 2 ISPLIT= 8 -5: X=0.06632000 Y=0.72886000 Z=0.92527000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.30666000 Y=0.08900000 Z=0.84616000 MULT= 2 ISPLIT= 8 -6: X=0.69334000 Y=0.91100000 Z=0.15384000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.36487000 Y=0.27204000 Z=0.08049000 MULT= 2 ISPLIT= 8 -7: X=0.63513000 Y=0.72796000 Z=0.91951000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16093000 Y=0.94645000 Z=0.21952000 MULT= 2 ISPLIT= 8 -8: X=0.83907000 Y=0.05355000 Z=0.78048000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.27281000 Y=0.42820000 Z=0.73797000 MULT= 2 ISPLIT= 8 -9: X=0.72719000 Y=0.57180000 Z=0.26203000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.73600000 Y=0.34710000 Z=0.29220000 MULT= 2 ISPLIT= 8 -10: X=0.26400000 Y=0.65290000 Z=0.70780000 In NPT= 781 R0=.000010000 RMT= 2.47 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.12050000 Y=0.74660000 Z=0.38500000 MULT= 2 ISPLIT= 8 -11: X=0.87950000 Y=0.25340000 Z=0.61500000 In NPT= 781 R0=.000010000 RMT= 2.47 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.29240000 Y=0.35550000 Z=0.29240000 MULT= 2 ISPLIT= 8 -12: X=0.70760000 Y=0.64450000 Z=0.70760000 In NPT= 781 R0=.000010000 RMT= 2.47 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.06950000 Y=0.04930000 Z=0.03840000 MULT= 2 ISPLIT= 8 -13: X=0.93050000 Y=0.95070000 Z=0.96160000 In NPT= 781 R0=.000010000 RMT= 2.47 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.21230000 Y=0.28040000 Z=0.95410000 MULT= 2 ISPLIT= 8 -14: X=0.78770000 Y=0.71960000 Z=0.04590000 In NPT= 781 R0=.000010000 RMT= 2.47 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.38300000 Y=0.04780000 Z=0.03670000 MULT= 2 ISPLIT= 8 -15: X=0.61700000 Y=0.95220000 Z=0.96330000 In NPT= 781 R0=.000010000 RMT= 2.47 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.37610000 Y=0.04730000 Z=0.30940000 MULT= 2 ISPLIT= 8 -16: X=0.62390000 Y=0.95270000 Z=0.69060000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.79570000 Y=0.04300000 Z=0.30690000 MULT= 2 ISPLIT= 8 -17: X=0.20430000 Y=0.95700000 Z=0.69310000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.04270000 Y=0.24160000 Z=0.78600000 MULT= 2 ISPLIT= 8 -19: X=0.95730000 Y=0.75840000 Z=0.21400000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.06060000 Y=0.21420000 Z=0.27880000 MULT= 2 ISPLIT= 8 -20: X=0.93940000 Y=0.78580000 Z=0.72120000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.45000000 Y=0.75360000 Z=0.21050000 MULT= 2 ISPLIT= 8 -21: X=0.55000000 Y=0.24640000 Z=0.78950000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.41020000 Y=0.21790000 Z=0.57020000 MULT= 2 ISPLIT= 8 -22: X=0.58980000 Y=0.78210000 Z=0.42980000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.70010000 Y=0.19260000 Z=0.01490000 MULT= 2 ISPLIT= 8 -23: X=0.29990000 Y=0.80740000 Z=0.98510000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.39180000 Y=0.50900000 Z=0.42750000 MULT= 2 ISPLIT= 8 -24: X=0.60820000 Y=0.49100000 Z=0.57250000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.06370000 Y=0.48780000 Z=0.11560000 MULT= 2 ISPLIT= 8 -25: X=0.93630000 Y=0.51220000 Z=0.88440000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -26: X=0.59450000 Y=0.47840000 Z=0.08860000 MULT= 2 ISPLIT= 8 -26: X=0.40550000 Y=0.52160000 Z=0.91140000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -27: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000