P LATTICE,NONEQUIV.ATOMS 26 1 P1 MODE OF CALC=RELA unit=bohr 13.194068 13.222414 28.544313 89.460000 86.180000 68.220000 ATOM -1: X=0.23570000 Y=0.16150000 Z=0.01330000 MULT= 1 ISPLIT= 8 Sb NPT= 781 R0=.000010000 RMT= 2.35 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22224000 Y=0.03719000 Z=0.51489000 MULT= 1 ISPLIT= 8 Sb NPT= 781 R0=.000010000 RMT= 2.35 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.62440000 Y=0.80730000 Z=0.27300000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 1.73 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.87790000 Y=0.64220000 Z=0.37870000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 1.73 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06120000 Y=0.72170000 Z=0.20183000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 1.73 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.69610000 Y=0.48490000 Z=0.84291000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 1.73 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32910000 Y=0.65960000 Z=0.82145000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 1.73 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.56500000 Y=0.35650000 Z=0.67476000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 1.73 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.59350000 Y=0.51650000 Z=0.22440000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.80710000 Y=0.73200000 Z=0.79110000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.04150000 Y=0.37530000 Z=0.57020000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.46900000 Y=0.15390000 Z=0.44110000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.42460000 Y=0.95770000 Z=0.63890000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.97840000 Y=0.92150000 Z=0.58740000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.03340000 Y=0.10420000 Z=0.38670000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.41260000 Y=0.69460000 Z=0.45930000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.20140000 Y=0.14750000 Z=0.17060000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.49890000 Y=0.83360000 Z=0.00990000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.47320000 Y=0.32000000 Z=0.02710000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.97000000 Y=0.48710000 Z=0.01920000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.26660000 Y=0.17540000 Z=0.85656000 MULT= 1 ISPLIT= 8 Cl NPT= 781 R0=.000100000 RMT= 2.01 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.08670000 Y=0.61350000 Z=0.30620000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.49 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 -24: X=0.79430000 Y=0.86360000 Z=0.19620000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.49 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 -25: X=0.74370000 Y=0.31250000 Z=0.75580000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.49 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 -26: X=0.34300000 Y=0.54250000 Z=0.72040000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.49 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000