H LATTICE,NONEQUIV.ATOMS 30 173 P63 MODE OF CALC=RELA unit=bohr 34.795527 34.795527 16.232747 90.000000 90.000000120.000000 ATOM -1: X=0.15550000 Y=0.16790000 Z=0.30270000 MULT= 6 ISPLIT= 8 -1: X=0.98760000 Y=0.15550000 Z=0.80270000 -1: X=0.83210000 Y=0.98760000 Z=0.30270000 -1: X=0.84450000 Y=0.83210000 Z=0.80270000 -1: X=0.01240000 Y=0.84450000 Z=0.30270000 -1: X=0.16790000 Y=0.01240000 Z=0.80270000 Ge NPT= 781 R0=.000050000 RMT= 1.66 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 -2: X=0.00050000 Y=0.33510000 Z=0.20250000 MULT= 6 ISPLIT= 8 -2: X=0.66540000 Y=0.00050000 Z=0.70250000 -2: X=0.66490000 Y=0.66540000 Z=0.20250000 -2: X=0.99950000 Y=0.66490000 Z=0.70250000 -2: X=0.33460000 Y=0.99950000 Z=0.20250000 -2: X=0.33510000 Y=0.33460000 Z=0.70250000 Ge NPT= 781 R0=.000050000 RMT= 1.66 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=0.32110000 Y=0.49520000 Z=0.32500000 MULT= 6 ISPLIT= 8 -3: X=0.82590000 Y=0.32110000 Z=0.82500000 -3: X=0.50480000 Y=0.82590000 Z=0.32500000 -3: X=0.67890000 Y=0.50480000 Z=0.82500000 -3: X=0.17410000 Y=0.67890000 Z=0.32500000 -3: X=0.49520000 Y=0.17410000 Z=0.82500000 Ge NPT= 781 R0=.000050000 RMT= 1.66 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 -4: X=0.50540000 Y=0.34160000 Z=0.32390000 MULT= 6 ISPLIT= 8 -4: X=0.16380000 Y=0.50540000 Z=0.82390000 -4: X=0.65840000 Y=0.16380000 Z=0.32390000 -4: X=0.49460000 Y=0.65840000 Z=0.82390000 -4: X=0.83620000 Y=0.49460000 Z=0.32390000 -4: X=0.34160000 Y=0.83620000 Z=0.82390000 Ge NPT= 781 R0=.000050000 RMT= 1.66 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=0.17150000 Y=0.01190000 Z=0.18710000 MULT= 6 ISPLIT= 8 -5: X=0.15960000 Y=0.17150000 Z=0.68710000 -5: X=0.98810000 Y=0.15960000 Z=0.18710000 -5: X=0.82850000 Y=0.98810000 Z=0.68710000 -5: X=0.84040000 Y=0.82850000 Z=0.18710000 -5: X=0.01190000 Y=0.84040000 Z=0.68710000 Al NPT= 781 R0=.000100000 RMT= 1.60 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33010000 Y=0.32940000 Z=0.31000000 MULT= 6 ISPLIT= 8 -6: X=0.00070000 Y=0.33010000 Z=0.81000000 -6: X=0.67060000 Y=0.00070000 Z=0.31000000 -6: X=0.66990000 Y=0.67060000 Z=0.81000000 -6: X=0.99930000 Y=0.66990000 Z=0.31000000 -6: X=0.32940000 Y=0.99930000 Z=0.81000000 Al NPT= 781 R0=.000100000 RMT= 1.60 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.16400000 Y=0.51060000 Z=0.20810000 MULT= 6 ISPLIT= 8 -7: X=0.65340000 Y=0.16400000 Z=0.70810000 -7: X=0.48940000 Y=0.65340000 Z=0.20810000 -7: X=0.83600000 Y=0.48940000 Z=0.70810000 -7: X=0.34660000 Y=0.83600000 Z=0.20810000 -7: X=0.51060000 Y=0.34660000 Z=0.70810000 Al NPT= 781 R0=.000100000 RMT= 1.60 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.49930000 Y=0.17610000 Z=0.20830000 MULT= 6 ISPLIT= 8 -8: X=0.32320000 Y=0.49930000 Z=0.70830000 -8: X=0.82390000 Y=0.32320000 Z=0.20830000 -8: X=0.50070000 Y=0.82390000 Z=0.70830000 -8: X=0.67680000 Y=0.50070000 Z=0.20830000 -8: X=0.17610000 Y=0.67680000 Z=0.70830000 Al NPT= 781 R0=.000100000 RMT= 1.60 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.02060000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.52060000 K NPT= 781 R0=.000050000 RMT= 2.45 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 -10: X=0.52840000 Y=0.00440000 Z=0.01190000 MULT= 6 ISPLIT= 8 -10: X=0.52400000 Y=0.52840000 Z=0.51190000 -10: X=0.99560000 Y=0.52400000 Z=0.01190000 -10: X=0.47160000 Y=0.99560000 Z=0.51190000 -10: X=0.47600000 Y=0.47160000 Z=0.01190000 -10: X=0.00440000 Y=0.47600000 Z=0.51190000 K NPT= 781 R0=.000050000 RMT= 2.45 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 -11: X=0.33333333 Y=0.66666667 Z=0.49840000 MULT= 2 ISPLIT= 4 -11: X=0.66666666 Y=0.33333333 Z=0.99840000 K NPT= 781 R0=.000050000 RMT= 2.45 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 -12: X=0.33333333 Y=0.66666667 Z=0.00100000 MULT= 2 ISPLIT= 4 -12: X=0.66666666 Y=0.33333333 Z=0.50100000 K NPT= 781 R0=.000050000 RMT= 2.45 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 -13: X=0.18510000 Y=0.33320000 Z=0.00730000 MULT= 6 ISPLIT= 8 -13: X=0.85190000 Y=0.18510000 Z=0.50730000 -13: X=0.66680000 Y=0.85190000 Z=0.00730000 -13: X=0.81490000 Y=0.66680000 Z=0.50730000 -13: X=0.14810000 Y=0.81490000 Z=0.00730000 -13: X=0.33320000 Y=0.14810000 Z=0.50730000 K NPT= 781 R0=.000050000 RMT= 2.45 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 -14: X=0.33430000 Y=0.19800000 Z=0.00920000 MULT= 6 ISPLIT= 8 -14: X=0.13630000 Y=0.33430000 Z=0.50920000 -14: X=0.80200000 Y=0.13630000 Z=0.00920000 -14: X=0.66570000 Y=0.80200000 Z=0.50920000 -14: X=0.86370000 Y=0.66570000 Z=0.00920000 -14: X=0.19800000 Y=0.86370000 Z=0.50920000 K NPT= 781 R0=.000050000 RMT= 2.45 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 -15: X=0.14070000 Y=0.18860000 Z=0.49620000 MULT= 6 ISPLIT= 8 -15: X=0.95210000 Y=0.14070000 Z=0.99620000 -15: X=0.81140000 Y=0.95210000 Z=0.49620000 -15: X=0.85930000 Y=0.81140000 Z=0.99620000 -15: X=0.04790000 Y=0.85930000 Z=0.49620000 -15: X=0.18860000 Y=0.04790000 Z=0.99620000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.00850000 Y=0.32960000 Z=0.00800000 MULT= 6 ISPLIT= 8 -16: X=0.67890000 Y=0.00850000 Z=0.50800000 -16: X=0.67040000 Y=0.67890000 Z=0.00800000 -16: X=0.99150000 Y=0.67040000 Z=0.50800000 -16: X=0.32110000 Y=0.99150000 Z=0.00800000 -16: X=0.32960000 Y=0.32110000 Z=0.50800000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.14630000 Y=0.52520000 Z=0.01520000 MULT= 6 ISPLIT= 8 -17: X=0.62110000 Y=0.14630000 Z=0.51520000 -17: X=0.47480000 Y=0.62110000 Z=0.01520000 -17: X=0.85370000 Y=0.47480000 Z=0.51520000 -17: X=0.37890000 Y=0.85370000 Z=0.01520000 -17: X=0.52520000 Y=0.37890000 Z=0.51520000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.48070000 Y=0.19460000 Z=0.01750000 MULT= 6 ISPLIT= 8 -18: X=0.28610000 Y=0.48070000 Z=0.51750000 -18: X=0.80540000 Y=0.28610000 Z=0.01750000 -18: X=0.51930000 Y=0.80540000 Z=0.51750000 -18: X=0.71390000 Y=0.51930000 Z=0.01750000 -18: X=0.19460000 Y=0.71390000 Z=0.51750000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -19: X=0.12720000 Y=0.06360000 Z=0.28280000 MULT= 6 ISPLIT= 8 -19: X=0.06360000 Y=0.12720000 Z=0.78280000 -19: X=0.93640000 Y=0.06360000 Z=0.28280000 -19: X=0.87280000 Y=0.93640000 Z=0.78280000 -19: X=0.93640000 Y=0.87280000 Z=0.28280000 -19: X=0.06360000 Y=0.93640000 Z=0.78280000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -20: X=0.26900000 Y=0.53660000 Z=0.22320000 MULT= 6 ISPLIT= 8 -20: X=0.73240000 Y=0.26900000 Z=0.72320000 -20: X=0.46340000 Y=0.73240000 Z=0.22320000 -20: X=0.73100000 Y=0.46340000 Z=0.72320000 -20: X=0.26760000 Y=0.73100000 Z=0.22320000 -20: X=0.53660000 Y=0.26760000 Z=0.72320000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -21: X=0.60520000 Y=0.20370000 Z=0.21910000 MULT= 6 ISPLIT= 8 -21: X=0.40150000 Y=0.60520000 Z=0.71910000 -21: X=0.79630000 Y=0.40150000 Z=0.21910000 -21: X=0.39480000 Y=0.79630000 Z=0.71910000 -21: X=0.59850000 Y=0.39480000 Z=0.21910000 -21: X=0.20370000 Y=0.59850000 Z=0.71910000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -22: X=0.10040000 Y=0.19720000 Z=0.18100000 MULT= 6 ISPLIT= 8 -22: X=0.90320000 Y=0.10040000 Z=0.68100000 -22: X=0.80280000 Y=0.90320000 Z=0.18100000 -22: X=0.89960000 Y=0.80280000 Z=0.68100000 -22: X=0.09680000 Y=0.89960000 Z=0.18100000 -22: X=0.19720000 Y=0.09680000 Z=0.68100000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -23: X=0.47220000 Y=0.23440000 Z=0.32790000 MULT= 6 ISPLIT= 8 -23: X=0.23780000 Y=0.47220000 Z=0.82790000 -23: X=0.76560000 Y=0.23780000 Z=0.32790000 -23: X=0.52780000 Y=0.76560000 Z=0.82790000 -23: X=0.76220000 Y=0.52780000 Z=0.32790000 -23: X=0.23440000 Y=0.76220000 Z=0.82790000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -24: X=0.13720000 Y=0.57250000 Z=0.32170000 MULT= 6 ISPLIT= 8 -24: X=0.56470000 Y=0.13720000 Z=0.82170000 -24: X=0.42750000 Y=0.56470000 Z=0.32170000 -24: X=0.86280000 Y=0.42750000 Z=0.82170000 -24: X=0.43530000 Y=0.86280000 Z=0.32170000 -24: X=0.57250000 Y=0.43530000 Z=0.82170000 O NPT= 781 R0=.000100000 RMT= 1.50 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 -25: X=0.25820000 Y=0.22960000 Z=0.23550000 MULT= 6 ISPLIT= 8 -25: X=0.02860000 Y=0.25820000 Z=0.73550000 -25: X=0.77040000 Y=0.02860000 Z=0.23550000 -25: X=0.74180000 Y=0.77040000 Z=0.73550000 -25: X=0.97140000 Y=0.74180000 Z=0.23550000 -25: X=0.22960000 Y=0.97140000 Z=0.73550000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.29940000 Y=0.40000000 Z=0.23960000 MULT= 6 ISPLIT= 8 -26: X=0.89940000 Y=0.29940000 Z=0.73960000 -26: X=0.60000000 Y=0.89940000 Z=0.23960000 -26: X=0.70060000 Y=0.60000000 Z=0.73960000 -26: X=0.10060000 Y=0.70060000 Z=0.23960000 -26: X=0.40000000 Y=0.10060000 Z=0.73960000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.43080000 Y=0.35770000 Z=0.22760000 MULT= 6 ISPLIT= 8 -27: X=0.07310000 Y=0.43080000 Z=0.72760000 -27: X=0.64230000 Y=0.07310000 Z=0.22760000 -27: X=0.56920000 Y=0.64230000 Z=0.72760000 -27: X=0.92690000 Y=0.56920000 Z=0.22760000 -27: X=0.35770000 Y=0.92690000 Z=0.72760000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.43650000 Y=0.06980000 Z=0.25960000 MULT= 6 ISPLIT= 8 -28: X=0.36670000 Y=0.43650000 Z=0.75960000 -28: X=0.93020000 Y=0.36670000 Z=0.25960000 -28: X=0.56350000 Y=0.93020000 Z=0.75960000 -28: X=0.63330000 Y=0.56350000 Z=0.25960000 -28: X=0.06980000 Y=0.63330000 Z=0.75960000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.09770000 Y=0.40560000 Z=0.27060000 MULT= 6 ISPLIT= 8 -29: X=0.69210000 Y=0.09770000 Z=0.77060000 -29: X=0.59440000 Y=0.69210000 Z=0.27060000 -29: X=0.90230000 Y=0.59440000 Z=0.77060000 -29: X=0.30790000 Y=0.90230000 Z=0.27060000 -29: X=0.40560000 Y=0.30790000 Z=0.77060000 O NPT= 781 R0=.000100000 RMT= 1.50 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=0.26600000 Y=0.02960000 Z=0.27120000 MULT= 6 ISPLIT= 8 -30: X=0.23640000 Y=0.26600000 Z=0.77120000 -30: X=0.97040000 Y=0.23640000 Z=0.27120000 -30: X=0.73400000 Y=0.97040000 Z=0.77120000 -30: X=0.76360000 Y=0.73400000 Z=0.27120000 -30: X=0.02960000 Y=0.76360000 Z=0.77120000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000