H LATTICE,NONEQUIV.ATOMS 10 150 P321 MODE OF CALC=RELA unit=bohr 21.935941 21.935941 9.010214 90.000000 90.000000120.000000 ATOM -1: X=0.66800000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.66800000 Z=0.00000000 -1: X=0.33200000 Y=0.33200000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.48710000 Y=0.14910000 Z=0.40750000 MULT= 6 ISPLIT= 8 -2: X=0.85090000 Y=0.33800000 Z=0.40750000 -2: X=0.14910000 Y=0.48710000 Z=0.59250000 -2: X=0.66200000 Y=0.51290000 Z=0.40750000 -2: X=0.51290000 Y=0.66200000 Z=0.59250000 -2: X=0.33800000 Y=0.85090000 Z=0.59250000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17870000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.17870000 Z=0.50000000 -3: X=0.82130000 Y=0.82130000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.10200000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.89800000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.08980000 Y=0.15160000 Z=0.23400000 MULT= 6 ISPLIT= 8 -6: X=0.84840000 Y=0.93820000 Z=0.23400000 -6: X=0.15160000 Y=0.08980000 Z=0.76600000 -6: X=0.06180000 Y=0.91020000 Z=0.23400000 -6: X=0.91020000 Y=0.06180000 Z=0.76600000 -6: X=0.93820000 Y=0.84840000 Z=0.76600000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -7: X=0.32470000 Y=0.11340000 Z=0.30800000 MULT= 6 ISPLIT= 8 -7: X=0.88660000 Y=0.21130000 Z=0.30800000 -7: X=0.11340000 Y=0.32470000 Z=0.69200000 -7: X=0.78870000 Y=0.67530000 Z=0.30800000 -7: X=0.67530000 Y=0.78870000 Z=0.69200000 -7: X=0.21130000 Y=0.88660000 Z=0.69200000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -8: X=0.26270000 Y=0.51340000 Z=0.32500000 MULT= 6 ISPLIT= 8 -8: X=0.48660000 Y=0.74930000 Z=0.32500000 -8: X=0.51340000 Y=0.26270000 Z=0.67500000 -8: X=0.25070000 Y=0.73730000 Z=0.32500000 -8: X=0.73730000 Y=0.25070000 Z=0.67500000 -8: X=0.74930000 Y=0.48660000 Z=0.67500000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -9: X=0.59270000 Y=0.18060000 Z=0.12300000 MULT= 6 ISPLIT= 8 -9: X=0.81940000 Y=0.41210000 Z=0.12300000 -9: X=0.18060000 Y=0.59270000 Z=0.87700000 -9: X=0.58790000 Y=0.40730000 Z=0.12300000 -9: X=0.40730000 Y=0.58790000 Z=0.87700000 -9: X=0.41210000 Y=0.81940000 Z=0.87700000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -10: X=0.48120000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -10: X=0.00000000 Y=0.48120000 Z=0.50000000 -10: X=0.51880000 Y=0.51880000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000