H LATTICE,NONEQUIV.ATOMS 18 143 P3 MODE OF CALC=RELA unit=bohr 10.179766 10.179766 28.604218 90.000000 90.000000120.000000 ATOM -1: X=0.01720000 Y=0.37760000 Z=0.87750000 MULT= 3 ISPLIT= 8 -1: X=0.62240000 Y=0.63960000 Z=0.87750000 -1: X=0.36040000 Y=0.98280000 Z=0.87750000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.37760000 Y=0.36040000 Z=0.12250000 MULT= 3 ISPLIT= 8 -2: X=0.63960000 Y=0.01720000 Z=0.12250000 -2: X=0.98280000 Y=0.62240000 Z=0.12250000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35060000 Y=0.04430000 Z=0.54420000 MULT= 3 ISPLIT= 8 -3: X=0.95570000 Y=0.30630000 Z=0.54420000 -3: X=0.69370000 Y=0.64940000 Z=0.54420000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30630000 Y=0.35060000 Z=0.45580000 MULT= 3 ISPLIT= 8 -4: X=0.64940000 Y=0.95570000 Z=0.45580000 -4: X=0.04430000 Y=0.69370000 Z=0.45580000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02710000 Y=0.31620000 Z=0.21080000 MULT= 3 ISPLIT= 8 -5: X=0.68380000 Y=0.71090000 Z=0.21080000 -5: X=0.28910000 Y=0.97290000 Z=0.21080000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.31620000 Y=0.28910000 Z=0.78920000 MULT= 3 ISPLIT= 8 -6: X=0.71090000 Y=0.02710000 Z=0.78920000 -6: X=0.97290000 Y=0.68380000 Z=0.78920000 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.33850000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.00520000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.66666667 Y=0.33333333 Z=0.67180000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=.000100000 RMT= 1.61 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.02 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.33333333 Y=0.66666667 Z=0.66666667 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.02 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.66666667 Y=0.33333333 Z=0.33333333 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=.000005000 RMT= 2.02 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.30560000 Y=0.29730000 Z=0.92300000 MULT= 3 ISPLIT= 8 -13: X=0.70270000 Y=0.00830000 Z=0.92300000 -13: X=0.99170000 Y=0.69440000 Z=0.92300000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -14: X=0.00830000 Y=0.30560000 Z=0.07700000 MULT= 3 ISPLIT= 8 -14: X=0.69440000 Y=0.70270000 Z=0.07700000 -14: X=0.29730000 Y=0.99170000 Z=0.07700000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -15: X=0.32510000 Y=0.36110000 Z=0.58970000 MULT= 3 ISPLIT= 8 -15: X=0.63890000 Y=0.96400000 Z=0.58970000 -15: X=0.03600000 Y=0.67490000 Z=0.58970000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -16: X=0.36110000 Y=0.03600000 Z=0.41030000 MULT= 3 ISPLIT= 8 -16: X=0.96400000 Y=0.32510000 Z=0.41030000 -16: X=0.67490000 Y=0.63890000 Z=0.41030000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -17: X=0.36940000 Y=0.34170000 Z=0.25630000 MULT= 3 ISPLIT= 8 -17: X=0.65830000 Y=0.02770000 Z=0.25630000 -17: X=0.97230000 Y=0.63060000 Z=0.25630000 O NPT= 781 R0=.000100000 RMT= 1.74 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 -18: X=0.02770000 Y=0.36940000 Z=0.74370000 MULT= 3 ISPLIT= 8 -18: X=0.63060000 Y=0.65830000 Z=0.74370000 -18: X=0.34170000 Y=0.97230000 Z=0.74370000 O NPT= 781 R0=.000100000 RMT= 1.74 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000