P LATTICE,NONEQUIV.ATOMS 28 62 Pnma MODE OF CALC=RELA unit=bohr 13.922935 27.949805 47.959360 90.000000 90.000000 90.000000 ATOM -1: X=0.09012000 Y=0.25000000 Z=0.05552000 MULT= 4 ISPLIT= 8 -1: X=0.90988000 Y=0.75000000 Z=0.94448000 -1: X=0.59012000 Y=0.25000000 Z=0.44448000 -1: X=0.40988000 Y=0.75000000 Z=0.55552000 Ta NPT= 781 R0=.000005000 RMT= 1.86 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.43523000 Y=0.25000000 Z=0.55654000 MULT= 4 ISPLIT= 8 -2: X=0.56477000 Y=0.75000000 Z=0.44346000 -2: X=0.93523000 Y=0.25000000 Z=0.94346000 -2: X=0.06477000 Y=0.75000000 Z=0.05654000 Ta NPT= 781 R0=.000005000 RMT= 1.86 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.37054000 Y=0.12295000 Z=0.15304000 MULT= 8 ISPLIT= 8 -3: X=0.62946000 Y=0.87705000 Z=0.84696000 -3: X=0.87054000 Y=0.12295000 Z=0.34696000 -3: X=0.12946000 Y=0.87705000 Z=0.65304000 -3: X=0.12946000 Y=0.62295000 Z=0.65304000 -3: X=0.87054000 Y=0.37705000 Z=0.34696000 -3: X=0.62946000 Y=0.62295000 Z=0.84696000 -3: X=0.37054000 Y=0.37705000 Z=0.15304000 Ta NPT= 781 R0=.000005000 RMT= 1.86 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 -4: X=0.13010000 Y=0.11904000 Z=0.64371000 MULT= 8 ISPLIT= 8 -4: X=0.86990000 Y=0.88096000 Z=0.35629000 -4: X=0.63010000 Y=0.11904000 Z=0.85629000 -4: X=0.36990000 Y=0.88096000 Z=0.14371000 -4: X=0.36990000 Y=0.61904000 Z=0.14371000 -4: X=0.63010000 Y=0.38096000 Z=0.85629000 -4: X=0.86990000 Y=0.61904000 Z=0.35629000 -4: X=0.13010000 Y=0.38096000 Z=0.64371000 Ta NPT= 781 R0=.000005000 RMT= 1.86 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 -5: X=0.10701000 Y=0.25000000 Z=0.44464000 MULT= 4 ISPLIT= 8 -5: X=0.89299000 Y=0.75000000 Z=0.55536000 -5: X=0.60701000 Y=0.25000000 Z=0.05536000 -5: X=0.39299000 Y=0.75000000 Z=0.94464000 Ta NPT= 781 R0=.000005000 RMT= 1.86 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.41758000 Y=0.25000000 Z=0.93849000 MULT= 4 ISPLIT= 8 -6: X=0.58242000 Y=0.75000000 Z=0.06151000 -6: X=0.91758000 Y=0.25000000 Z=0.56151000 -6: X=0.08242000 Y=0.75000000 Z=0.43849000 Ta NPT= 781 R0=.000005000 RMT= 1.86 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.14177000 Y=0.51080000 Z=0.25543000 MULT= 8 ISPLIT= 8 -7: X=0.85823000 Y=0.48920000 Z=0.74457000 -7: X=0.64177000 Y=0.51080000 Z=0.24457000 -7: X=0.35823000 Y=0.48920000 Z=0.75543000 -7: X=0.35823000 Y=0.01080000 Z=0.75543000 -7: X=0.64177000 Y=0.98920000 Z=0.24457000 -7: X=0.85823000 Y=0.01080000 Z=0.74457000 -7: X=0.14177000 Y=0.98920000 Z=0.25543000 Ta NPT= 781 R0=.000005000 RMT= 1.86 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 -8: X=0.34920000 Y=0.25000000 Z=0.29262000 MULT= 4 ISPLIT= 8 -8: X=0.65080000 Y=0.75000000 Z=0.70738000 -8: X=0.84920000 Y=0.25000000 Z=0.20738000 -8: X=0.15080000 Y=0.75000000 Z=0.79262000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.12280000 Y=0.25000000 Z=0.79393000 MULT= 4 ISPLIT= 8 -9: X=0.87720000 Y=0.75000000 Z=0.20607000 -9: X=0.62280000 Y=0.25000000 Z=0.70607000 -9: X=0.37720000 Y=0.75000000 Z=0.29393000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.27262000 Y=0.01292000 Z=0.01916000 MULT= 8 ISPLIT= 8 -10: X=0.72738000 Y=0.98708000 Z=0.98084000 -10: X=0.77262000 Y=0.01292000 Z=0.48084000 -10: X=0.22738000 Y=0.98708000 Z=0.51916000 -10: X=0.22738000 Y=0.51292000 Z=0.51916000 -10: X=0.77262000 Y=0.48708000 Z=0.48084000 -10: X=0.72738000 Y=0.51292000 Z=0.98084000 -10: X=0.27262000 Y=0.48708000 Z=0.01916000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.37090000 Y=0.00286000 Z=0.38218000 MULT= 8 ISPLIT= 8 -11: X=0.62910000 Y=0.99714000 Z=0.61782000 -11: X=0.87090000 Y=0.00286000 Z=0.11782000 -11: X=0.12910000 Y=0.99714000 Z=0.88218000 -11: X=0.12910000 Y=0.50286000 Z=0.88218000 -11: X=0.87090000 Y=0.49714000 Z=0.11782000 -11: X=0.62910000 Y=0.50286000 Z=0.61782000 -11: X=0.37090000 Y=0.49714000 Z=0.38218000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.35540000 Y=0.25000000 Z=0.01400000 MULT= 4 ISPLIT= 8 -12: X=0.64460000 Y=0.75000000 Z=0.98600000 -12: X=0.85540000 Y=0.25000000 Z=0.48600000 -12: X=0.14460000 Y=0.75000000 Z=0.51400000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.17080000 Y=0.25000000 Z=0.51890000 MULT= 4 ISPLIT= 8 -13: X=0.82920000 Y=0.75000000 Z=0.48110000 -13: X=0.67080000 Y=0.25000000 Z=0.98110000 -13: X=0.32920000 Y=0.75000000 Z=0.01890000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.17660000 Y=0.15620000 Z=0.10024000 MULT= 8 ISPLIT= 8 -14: X=0.82340000 Y=0.84380000 Z=0.89976000 -14: X=0.67660000 Y=0.15620000 Z=0.39976000 -14: X=0.32340000 Y=0.84380000 Z=0.60024000 -14: X=0.32340000 Y=0.65620000 Z=0.60024000 -14: X=0.67660000 Y=0.34380000 Z=0.39976000 -14: X=0.82340000 Y=0.65620000 Z=0.89976000 -14: X=0.17660000 Y=0.34380000 Z=0.10024000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.15570000 Y=0.65410000 Z=0.10003000 MULT= 8 ISPLIT= 8 -15: X=0.84430000 Y=0.34590000 Z=0.89997000 -15: X=0.65570000 Y=0.65410000 Z=0.39997000 -15: X=0.34430000 Y=0.34590000 Z=0.60003000 -15: X=0.34430000 Y=0.15410000 Z=0.60003000 -15: X=0.65570000 Y=0.84590000 Z=0.39997000 -15: X=0.84430000 Y=0.15410000 Z=0.89997000 -15: X=0.15570000 Y=0.84590000 Z=0.10003000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.35050000 Y=0.25000000 Z=0.41590000 MULT= 4 ISPLIT= 8 -16: X=0.64950000 Y=0.75000000 Z=0.58410000 -16: X=0.85050000 Y=0.25000000 Z=0.08410000 -16: X=0.14950000 Y=0.75000000 Z=0.91590000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -17: X=0.67250000 Y=0.25000000 Z=0.58810000 MULT= 4 ISPLIT= 8 -17: X=0.32750000 Y=0.75000000 Z=0.41190000 -17: X=0.17250000 Y=0.25000000 Z=0.91190000 -17: X=0.82750000 Y=0.75000000 Z=0.08810000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -18: X=0.04390000 Y=0.14180000 Z=0.41390000 MULT= 8 ISPLIT= 8 -18: X=0.95610000 Y=0.85820000 Z=0.58610000 -18: X=0.54390000 Y=0.14180000 Z=0.08610000 -18: X=0.45610000 Y=0.85820000 Z=0.91390000 -18: X=0.45610000 Y=0.64180000 Z=0.91390000 -18: X=0.54390000 Y=0.35820000 Z=0.08610000 -18: X=0.95610000 Y=0.64180000 Z=0.58610000 -18: X=0.04390000 Y=0.35820000 Z=0.41390000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.03400000 Y=0.62490000 Z=0.42459000 MULT= 8 ISPLIT= 8 -19: X=0.96600000 Y=0.37510000 Z=0.57541000 -19: X=0.53400000 Y=0.62490000 Z=0.07541000 -19: X=0.46600000 Y=0.37510000 Z=0.92459000 -19: X=0.46600000 Y=0.12490000 Z=0.92459000 -19: X=0.53400000 Y=0.87510000 Z=0.07541000 -19: X=0.96600000 Y=0.12490000 Z=0.57541000 -19: X=0.03400000 Y=0.87510000 Z=0.42459000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.40870000 Y=0.25000000 Z=0.17070000 MULT= 4 ISPLIT= 8 -20: X=0.59130000 Y=0.75000000 Z=0.82930000 -20: X=0.90870000 Y=0.25000000 Z=0.32930000 -20: X=0.09130000 Y=0.75000000 Z=0.67070000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -21: X=0.05030000 Y=0.25000000 Z=0.63780000 MULT= 4 ISPLIT= 8 -21: X=0.94970000 Y=0.75000000 Z=0.36220000 -21: X=0.55030000 Y=0.25000000 Z=0.86220000 -21: X=0.44970000 Y=0.75000000 Z=0.13780000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -22: X=0.20680000 Y=0.09460000 Z=0.20634000 MULT= 8 ISPLIT= 8 -22: X=0.79320000 Y=0.90540000 Z=0.79366000 -22: X=0.70680000 Y=0.09460000 Z=0.29366000 -22: X=0.29320000 Y=0.90540000 Z=0.70634000 -22: X=0.29320000 Y=0.59460000 Z=0.70634000 -22: X=0.70680000 Y=0.40540000 Z=0.29366000 -22: X=0.79320000 Y=0.59460000 Z=0.79366000 -22: X=0.20680000 Y=0.40540000 Z=0.20634000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.21420000 Y=0.60910000 Z=0.20344000 MULT= 8 ISPLIT= 8 -23: X=0.78580000 Y=0.39090000 Z=0.79656000 -23: X=0.71420000 Y=0.60910000 Z=0.29656000 -23: X=0.28580000 Y=0.39090000 Z=0.70344000 -23: X=0.28580000 Y=0.10910000 Z=0.70344000 -23: X=0.71420000 Y=0.89090000 Z=0.29656000 -23: X=0.78580000 Y=0.10910000 Z=0.79656000 -23: X=0.21420000 Y=0.89090000 Z=0.20344000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.08230000 Y=0.08510000 Z=0.30775000 MULT= 8 ISPLIT= 8 -24: X=0.91770000 Y=0.91490000 Z=0.69225000 -24: X=0.58230000 Y=0.08510000 Z=0.19225000 -24: X=0.41770000 Y=0.91490000 Z=0.80775000 -24: X=0.41770000 Y=0.58510000 Z=0.80775000 -24: X=0.58230000 Y=0.41490000 Z=0.19225000 -24: X=0.91770000 Y=0.58510000 Z=0.69225000 -24: X=0.08230000 Y=0.41490000 Z=0.30775000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.08090000 Y=0.59910000 Z=0.30996000 MULT= 8 ISPLIT= 8 -25: X=0.91910000 Y=0.40090000 Z=0.69004000 -25: X=0.58090000 Y=0.59910000 Z=0.19004000 -25: X=0.41910000 Y=0.40090000 Z=0.80996000 -25: X=0.41910000 Y=0.09910000 Z=0.80996000 -25: X=0.58090000 Y=0.90090000 Z=0.19004000 -25: X=0.91910000 Y=0.09910000 Z=0.69004000 -25: X=0.08090000 Y=0.90090000 Z=0.30996000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.40140000 Y=0.51110000 Z=0.27503000 MULT= 8 ISPLIT= 8 -26: X=0.59860000 Y=0.48890000 Z=0.72497000 -26: X=0.90140000 Y=0.51110000 Z=0.22497000 -26: X=0.09860000 Y=0.48890000 Z=0.77503000 -26: X=0.09860000 Y=0.01110000 Z=0.77503000 -26: X=0.90140000 Y=0.98890000 Z=0.22497000 -26: X=0.59860000 Y=0.01110000 Z=0.72497000 -26: X=0.40140000 Y=0.98890000 Z=0.27503000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.34780000 Y=0.00150000 Z=0.12222000 MULT= 8 ISPLIT= 8 -27: X=0.65220000 Y=0.99850000 Z=0.87778000 -27: X=0.84780000 Y=0.00150000 Z=0.37778000 -27: X=0.15220000 Y=0.99850000 Z=0.62222000 -27: X=0.15220000 Y=0.50150000 Z=0.62222000 -27: X=0.84780000 Y=0.49850000 Z=0.37778000 -27: X=0.65220000 Y=0.50150000 Z=0.87778000 -27: X=0.34780000 Y=0.49850000 Z=0.12222000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.51210000 Y=0.16330000 Z=0.50075000 MULT= 8 ISPLIT= 8 -28: X=0.48790000 Y=0.83670000 Z=0.49925000 -28: X=0.01210000 Y=0.16330000 Z=0.99925000 -28: X=0.98790000 Y=0.83670000 Z=0.00075000 -28: X=0.98790000 Y=0.66330000 Z=0.00075000 -28: X=0.01210000 Y=0.33670000 Z=0.99925000 -28: X=0.48790000 Y=0.66330000 Z=0.49925000 -28: X=0.51210000 Y=0.33670000 Z=0.50075000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000