H LATTICE,NONEQUIV.ATOMS 30 173 P63 MODE OF CALC=RELA unit=bohr 35.698627 35.698627 16.985614 90.000000 90.000000120.000000 ATOM -1: X=0.01306000 Y=0.16738000 Z=0.00000000 MULT= 6 ISPLIT= 8 -1: X=0.84568000 Y=0.01306000 Z=0.50000000 -1: X=0.83262000 Y=0.84568000 Z=0.00000000 -1: X=0.98694000 Y=0.83262000 Z=0.50000000 -1: X=0.15432000 Y=0.98694000 Z=0.00000000 -1: X=0.16738000 Y=0.15432000 Z=0.50000000 Mo NPT= 781 R0=.000010000 RMT= 1.69 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33287000 Y=0.34538000 Z=0.07087000 MULT= 6 ISPLIT= 8 -2: X=0.98749000 Y=0.33287000 Z=0.57087000 -2: X=0.65462000 Y=0.98749000 Z=0.07087000 -2: X=0.66713000 Y=0.65462000 Z=0.57087000 -2: X=0.01251000 Y=0.66713000 Z=0.07087000 -2: X=0.34538000 Y=0.01251000 Z=0.57087000 Mo NPT= 781 R0=.000010000 RMT= 1.69 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.51200000 Y=0.16846000 Z=0.06154000 MULT= 6 ISPLIT= 8 -3: X=0.34354000 Y=0.51200000 Z=0.56154000 -3: X=0.83154000 Y=0.34354000 Z=0.06154000 -3: X=0.48800000 Y=0.83154000 Z=0.56154000 -3: X=0.65646000 Y=0.48800000 Z=0.06154000 -3: X=0.16846000 Y=0.65646000 Z=0.56154000 Mo NPT= 781 R0=.000010000 RMT= 1.69 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15439000 Y=0.48663000 Z=0.06418000 MULT= 6 ISPLIT= 8 -4: X=0.66776000 Y=0.15439000 Z=0.56418000 -4: X=0.51337000 Y=0.66776000 Z=0.06418000 -4: X=0.84561000 Y=0.51337000 Z=0.56418000 -4: X=0.33224000 Y=0.84561000 Z=0.06418000 -4: X=0.48663000 Y=0.33224000 Z=0.56418000 Mo NPT= 781 R0=.000010000 RMT= 1.69 Z: 42.00000 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=0.26900000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.76900000 K NPT= 781 R0=.000050000 RMT= 2.48 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 -6: X=0.33333333 Y=0.66666667 Z=0.25920000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.75920000 K NPT= 781 R0=.000050000 RMT= 2.48 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 -7: X=0.33333333 Y=0.66666667 Z=0.83030000 MULT= 2 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.33030000 K NPT= 781 R0=.000050000 RMT= 2.48 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 -8: X=0.15411000 Y=0.32481000 Z=0.32420000 MULT= 6 ISPLIT= 8 -8: X=0.82930000 Y=0.15411000 Z=0.82420000 -8: X=0.67519000 Y=0.82930000 Z=0.32420000 -8: X=0.84589000 Y=0.67519000 Z=0.82420000 -8: X=0.17070000 Y=0.84589000 Z=0.32420000 -8: X=0.32481000 Y=0.17070000 Z=0.82420000 K NPT= 781 R0=.000050000 RMT= 2.48 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 -9: X=0.00073000 Y=0.49684000 Z=0.29940000 MULT= 6 ISPLIT= 8 -9: X=0.50389000 Y=0.00073000 Z=0.79940000 -9: X=0.50316000 Y=0.50389000 Z=0.29940000 -9: X=0.99927000 Y=0.50316000 Z=0.79940000 -9: X=0.49611000 Y=0.99927000 Z=0.29940000 -9: X=0.49684000 Y=0.49611000 Z=0.79940000 K NPT= 781 R0=.000050000 RMT= 2.48 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=0.33841000 Y=0.16170000 Z=0.25700000 MULT= 6 ISPLIT= 8 -10: X=0.17671000 Y=0.33841000 Z=0.75700000 -10: X=0.83830000 Y=0.17671000 Z=0.25700000 -10: X=0.66159000 Y=0.83830000 Z=0.75700000 -10: X=0.82329000 Y=0.66159000 Z=0.25700000 -10: X=0.16170000 Y=0.82329000 Z=0.75700000 K NPT= 781 R0=.000050000 RMT= 2.48 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=0.18730000 Y=0.13280000 Z=0.32460000 MULT= 6 ISPLIT= 8 -11: X=0.05450000 Y=0.18730000 Z=0.82460000 -11: X=0.86720000 Y=0.05450000 Z=0.32460000 -11: X=0.81270000 Y=0.86720000 Z=0.82460000 -11: X=0.94550000 Y=0.81270000 Z=0.32460000 -11: X=0.13280000 Y=0.94550000 Z=0.82460000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -12: X=0.26080000 Y=0.04080000 Z=0.03300000 MULT= 6 ISPLIT= 8 -12: X=0.22000000 Y=0.26080000 Z=0.53300000 -12: X=0.95920000 Y=0.22000000 Z=0.03300000 -12: X=0.73920000 Y=0.95920000 Z=0.53300000 -12: X=0.78000000 Y=0.73920000 Z=0.03300000 -12: X=0.04080000 Y=0.78000000 Z=0.53300000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -13: X=0.09440000 Y=0.20020000 Z=0.12990000 MULT= 6 ISPLIT= 8 -13: X=0.89420000 Y=0.09440000 Z=0.62990000 -13: X=0.79980000 Y=0.89420000 Z=0.12990000 -13: X=0.90560000 Y=0.79980000 Z=0.62990000 -13: X=0.10580000 Y=0.90560000 Z=0.12990000 -13: X=0.20020000 Y=0.10580000 Z=0.62990000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.11490000 Y=0.05460000 Z=0.02240000 MULT= 6 ISPLIT= 8 -14: X=0.06030000 Y=0.11490000 Z=0.52240000 -14: X=0.94540000 Y=0.06030000 Z=0.02240000 -14: X=0.88510000 Y=0.94540000 Z=0.52240000 -14: X=0.93970000 Y=0.88510000 Z=0.02240000 -14: X=0.05460000 Y=0.93970000 Z=0.52240000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.43690000 Y=0.38300000 Z=0.05970000 MULT= 6 ISPLIT= 8 -15: X=0.05390000 Y=0.43690000 Z=0.55970000 -15: X=0.61700000 Y=0.05390000 Z=0.05970000 -15: X=0.56310000 Y=0.61700000 Z=0.55970000 -15: X=0.94610000 Y=0.56310000 Z=0.05970000 -15: X=0.38300000 Y=0.94610000 Z=0.55970000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.39510000 Y=0.08980000 Z=0.44150000 MULT= 6 ISPLIT= 8 -16: X=0.30530000 Y=0.39510000 Z=0.94150000 -16: X=0.91020000 Y=0.30530000 Z=0.44150000 -16: X=0.60490000 Y=0.91020000 Z=0.94150000 -16: X=0.69470000 Y=0.60490000 Z=0.44150000 -16: X=0.08980000 Y=0.69470000 Z=0.94150000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.31410000 Y=0.36620000 Z=0.25450000 MULT= 6 ISPLIT= 8 -17: X=0.94790000 Y=0.31410000 Z=0.75450000 -17: X=0.63380000 Y=0.94790000 Z=0.25450000 -17: X=0.68590000 Y=0.63380000 Z=0.75450000 -17: X=0.05210000 Y=0.68590000 Z=0.25450000 -17: X=0.36620000 Y=0.05210000 Z=0.75450000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.27980000 Y=0.23820000 Z=0.04130000 MULT= 6 ISPLIT= 8 -18: X=0.04160000 Y=0.27980000 Z=0.54130000 -18: X=0.76180000 Y=0.04160000 Z=0.04130000 -18: X=0.72020000 Y=0.76180000 Z=0.54130000 -18: X=0.95840000 Y=0.72020000 Z=0.04130000 -18: X=0.23820000 Y=0.95840000 Z=0.54130000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.19840000 Y=0.60660000 Z=0.43900000 MULT= 6 ISPLIT= 8 -19: X=0.59180000 Y=0.19840000 Z=0.93900000 -19: X=0.39340000 Y=0.59180000 Z=0.43900000 -19: X=0.80160000 Y=0.39340000 Z=0.93900000 -19: X=0.40820000 Y=0.80160000 Z=0.43900000 -19: X=0.60660000 Y=0.40820000 Z=0.93900000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.45800000 Y=0.21950000 Z=0.02420000 MULT= 6 ISPLIT= 8 -20: X=0.23850000 Y=0.45800000 Z=0.52420000 -20: X=0.78050000 Y=0.23850000 Z=0.02420000 -20: X=0.54200000 Y=0.78050000 Z=0.52420000 -20: X=0.76150000 Y=0.54200000 Z=0.02420000 -20: X=0.21950000 Y=0.76150000 Z=0.52420000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.44470000 Y=0.06160000 Z=0.05030000 MULT= 6 ISPLIT= 8 -21: X=0.38310000 Y=0.44470000 Z=0.55030000 -21: X=0.93840000 Y=0.38310000 Z=0.05030000 -21: X=0.55530000 Y=0.93840000 Z=0.55030000 -21: X=0.61690000 Y=0.55530000 Z=0.05030000 -21: X=0.06160000 Y=0.61690000 Z=0.55030000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.54790000 Y=0.18790000 Z=0.24820000 MULT= 6 ISPLIT= 8 -22: X=0.36000000 Y=0.54790000 Z=0.74820000 -22: X=0.81210000 Y=0.36000000 Z=0.24820000 -22: X=0.45210000 Y=0.81210000 Z=0.74820000 -22: X=0.64000000 Y=0.45210000 Z=0.24820000 -22: X=0.18790000 Y=0.64000000 Z=0.74820000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.40300000 Y=0.29700000 Z=0.44600000 MULT= 6 ISPLIT= 8 -23: X=0.10600000 Y=0.40300000 Z=0.94600000 -23: X=0.70300000 Y=0.10600000 Z=0.44600000 -23: X=0.59700000 Y=0.70300000 Z=0.94600000 -23: X=0.89400000 Y=0.59700000 Z=0.44600000 -23: X=0.29700000 Y=0.89400000 Z=0.94600000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.11810000 Y=0.55620000 Z=0.03950000 MULT= 6 ISPLIT= 8 -24: X=0.56190000 Y=0.11810000 Z=0.53950000 -24: X=0.44380000 Y=0.56190000 Z=0.03950000 -24: X=0.88190000 Y=0.44380000 Z=0.53950000 -24: X=0.43810000 Y=0.88190000 Z=0.03950000 -24: X=0.55620000 Y=0.43810000 Z=0.53950000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.26220000 Y=0.54110000 Z=0.03430000 MULT= 6 ISPLIT= 8 -25: X=0.72110000 Y=0.26220000 Z=0.53430000 -25: X=0.45890000 Y=0.72110000 Z=0.03430000 -25: X=0.73780000 Y=0.45890000 Z=0.53430000 -25: X=0.27890000 Y=0.73780000 Z=0.03430000 -25: X=0.54110000 Y=0.27890000 Z=0.53430000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.13250000 Y=0.45150000 Z=0.25390000 MULT= 6 ISPLIT= 8 -26: X=0.68100000 Y=0.13250000 Z=0.75390000 -26: X=0.54850000 Y=0.68100000 Z=0.25390000 -26: X=0.86750000 Y=0.54850000 Z=0.75390000 -26: X=0.31900000 Y=0.86750000 Z=0.25390000 -26: X=0.45150000 Y=0.31900000 Z=0.75390000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.17100000 Y=0.16170000 Z=0.12700000 MULT= 6 ISPLIT= 8 -27: X=0.00930000 Y=0.17100000 Z=0.62700000 -27: X=0.83830000 Y=0.00930000 Z=0.12700000 -27: X=0.82900000 Y=0.83830000 Z=0.62700000 -27: X=0.99070000 Y=0.82900000 Z=0.12700000 -27: X=0.16170000 Y=0.99070000 Z=0.62700000 Li NPT= 781 R0=.000100000 RMT= 1.51 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 -28: X=0.32580000 Y=0.33840000 Z=0.46800000 MULT= 6 ISPLIT= 8 -28: X=0.98740000 Y=0.32580000 Z=0.96800000 -28: X=0.66160000 Y=0.98740000 Z=0.46800000 -28: X=0.67420000 Y=0.66160000 Z=0.96800000 -28: X=0.01260000 Y=0.67420000 Z=0.46800000 -28: X=0.33840000 Y=0.01260000 Z=0.96800000 Li NPT= 781 R0=.000100000 RMT= 1.51 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 -29: X=0.51380000 Y=0.17070000 Z=0.46400000 MULT= 6 ISPLIT= 8 -29: X=0.34310000 Y=0.51380000 Z=0.96400000 -29: X=0.82930000 Y=0.34310000 Z=0.46400000 -29: X=0.48620000 Y=0.82930000 Z=0.96400000 -29: X=0.65690000 Y=0.48620000 Z=0.46400000 -29: X=0.17070000 Y=0.65690000 Z=0.96400000 Li NPT= 781 R0=.000100000 RMT= 1.51 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 -30: X=0.16370000 Y=0.49210000 Z=0.47000000 MULT= 6 ISPLIT= 8 -30: X=0.67160000 Y=0.16370000 Z=0.97000000 -30: X=0.50790000 Y=0.67160000 Z=0.47000000 -30: X=0.83630000 Y=0.50790000 Z=0.97000000 -30: X=0.32840000 Y=0.83630000 Z=0.47000000 -30: X=0.49210000 Y=0.32840000 Z=0.97000000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000