H LATTICE,NONEQUIV.ATOMS 15 185 P63cm MODE OF CALC=RELA unit=bohr 17.436503 17.436503 32.380457 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.48 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.67740000 Y=0.00000000 Z=0.15350000 MULT= 6 ISPLIT= 8 -2: X=0.67740000 Y=0.67740000 Z=0.65350000 -2: X=0.00000000 Y=0.67740000 Z=0.15350000 -2: X=0.32260000 Y=0.00000000 Z=0.65350000 -2: X=0.32260000 Y=0.32260000 Z=0.15350000 -2: X=0.00000000 Y=0.32260000 Z=0.65350000 Ba NPT= 781 R0=.000010000 RMT= 2.48 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.34290000 Y=0.00000000 Z=0.40410000 MULT= 6 ISPLIT= 8 -3: X=0.34290000 Y=0.34290000 Z=0.90410000 -3: X=0.00000000 Y=0.34290000 Z=0.40410000 -3: X=0.65710000 Y=0.00000000 Z=0.90410000 -3: X=0.65710000 Y=0.65710000 Z=0.40410000 -3: X=0.00000000 Y=0.65710000 Z=0.90410000 Ba NPT= 781 R0=.000010000 RMT= 2.48 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.05150000 MULT= 4 ISPLIT= 4 -4: X=0.66666666 Y=0.33333333 Z=0.55150000 -4: X=0.66666667 Y=0.33333333 Z=0.05150000 -4: X=0.33333334 Y=0.66666667 Z=0.55150000 Ba NPT= 781 R0=.000010000 RMT= 2.48 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.27950000 MULT= 4 ISPLIT= 4 -5: X=0.66666666 Y=0.33333333 Z=0.77950000 -5: X=0.66666667 Y=0.33333333 Z=0.27950000 -5: X=0.33333334 Y=0.66666667 Z=0.77950000 Sc NPT= 781 R0=.000050000 RMT= 2.01 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.28430000 MULT= 2 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.78430000 Sc NPT= 781 R0=.000050000 RMT= 2.01 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.14200000 Y=0.48000000 Z=0.20450000 MULT=12 ISPLIT= 8 -7: X=0.66200000 Y=0.14200000 Z=0.70450000 -7: X=0.48000000 Y=0.14200000 Z=0.20450000 -7: X=0.52000000 Y=0.66200000 Z=0.20450000 -7: X=0.33800000 Y=0.48000000 Z=0.70450000 -7: X=0.85800000 Y=0.52000000 Z=0.70450000 -7: X=0.85800000 Y=0.33800000 Z=0.20450000 -7: X=0.33800000 Y=0.85800000 Z=0.20450000 -7: X=0.52000000 Y=0.85800000 Z=0.70450000 -7: X=0.48000000 Y=0.33800000 Z=0.70450000 -7: X=0.66200000 Y=0.52000000 Z=0.20450000 -7: X=0.14200000 Y=0.66200000 Z=0.70450000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.48500000 Y=0.00000000 Z=0.02720000 MULT= 6 ISPLIT= 8 -8: X=0.48500000 Y=0.48500000 Z=0.52720000 -8: X=0.00000000 Y=0.48500000 Z=0.02720000 -8: X=0.51500000 Y=0.00000000 Z=0.52720000 -8: X=0.51500000 Y=0.51500000 Z=0.02720000 -8: X=0.00000000 Y=0.51500000 Z=0.52720000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.19600000 Y=0.00000000 Z=0.21490000 MULT= 6 ISPLIT= 8 -9: X=0.19600000 Y=0.19600000 Z=0.71490000 -9: X=0.00000000 Y=0.19600000 Z=0.21490000 -9: X=0.80400000 Y=0.00000000 Z=0.71490000 -9: X=0.80400000 Y=0.80400000 Z=0.21490000 -9: X=0.00000000 Y=0.80400000 Z=0.71490000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.17500000 Y=0.00000000 Z=0.86090000 MULT= 6 ISPLIT= 8 -10: X=0.17500000 Y=0.17500000 Z=0.36090000 -10: X=0.00000000 Y=0.17500000 Z=0.86090000 -10: X=0.82500000 Y=0.00000000 Z=0.36090000 -10: X=0.82500000 Y=0.82500000 Z=0.86090000 -10: X=0.00000000 Y=0.82500000 Z=0.36090000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.14800000 Y=0.33300000 Z=0.02800000 MULT=12 ISPLIT= 8 -11: X=0.81500000 Y=0.14800000 Z=0.52800000 -11: X=0.33300000 Y=0.14800000 Z=0.02800000 -11: X=0.66700000 Y=0.81500000 Z=0.02800000 -11: X=0.18500000 Y=0.33300000 Z=0.52800000 -11: X=0.85200000 Y=0.66700000 Z=0.52800000 -11: X=0.85200000 Y=0.18500000 Z=0.02800000 -11: X=0.18500000 Y=0.85200000 Z=0.02800000 -11: X=0.66700000 Y=0.85200000 Z=0.52800000 -11: X=0.33300000 Y=0.18500000 Z=0.52800000 -11: X=0.81500000 Y=0.66700000 Z=0.02800000 -11: X=0.14800000 Y=0.81500000 Z=0.52800000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.32900000 Y=0.48400000 Z=0.34850000 MULT=12 ISPLIT= 8 -12: X=0.84500000 Y=0.32900000 Z=0.84850000 -12: X=0.48400000 Y=0.32900000 Z=0.34850000 -12: X=0.51600000 Y=0.84500000 Z=0.34850000 -12: X=0.15500000 Y=0.48400000 Z=0.84850000 -12: X=0.67100000 Y=0.51600000 Z=0.84850000 -12: X=0.67100000 Y=0.15500000 Z=0.34850000 -12: X=0.15500000 Y=0.67100000 Z=0.34850000 -12: X=0.51600000 Y=0.67100000 Z=0.84850000 -12: X=0.48400000 Y=0.15500000 Z=0.84850000 -12: X=0.84500000 Y=0.51600000 Z=0.34850000 -12: X=0.32900000 Y=0.84500000 Z=0.84850000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.32700000 Y=0.00000000 Z=0.03400000 MULT= 6 ISPLIT= 8 -13: X=0.32700000 Y=0.32700000 Z=0.53400000 -13: X=0.00000000 Y=0.32700000 Z=0.03400000 -13: X=0.67300000 Y=0.00000000 Z=0.53400000 -13: X=0.67300000 Y=0.67300000 Z=0.03400000 -13: X=0.00000000 Y=0.67300000 Z=0.53400000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.67100000 Y=0.00000000 Z=0.34600000 MULT= 6 ISPLIT= 8 -14: X=0.67100000 Y=0.67100000 Z=0.84600000 -14: X=0.00000000 Y=0.67100000 Z=0.34600000 -14: X=0.32900000 Y=0.00000000 Z=0.84600000 -14: X=0.32900000 Y=0.32900000 Z=0.34600000 -14: X=0.00000000 Y=0.32900000 Z=0.84600000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.33800000 Y=0.00000000 Z=0.20200000 MULT= 6 ISPLIT= 8 -15: X=0.33800000 Y=0.33800000 Z=0.70200000 -15: X=0.00000000 Y=0.33800000 Z=0.20200000 -15: X=0.66200000 Y=0.00000000 Z=0.70200000 -15: X=0.66200000 Y=0.66200000 Z=0.20200000 -15: X=0.00000000 Y=0.66200000 Z=0.70200000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000