P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 12.364289 14.454704 23.778424 90.000000 90.000000 90.000000 ATOM -1: X=0.45250000 Y=0.25000000 Z=0.02020000 MULT= 4 ISPLIT=15 -1: X=0.54750000 Y=0.75000000 Z=0.97980000 -1: X=0.95250000 Y=0.25000000 Z=0.47980000 -1: X=0.04750000 Y=0.75000000 Z=0.52020000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22120000 Y=0.50220000 Z=0.28287000 MULT= 8 ISPLIT=15 -2: X=0.77880000 Y=0.49780000 Z=0.71713000 -2: X=0.72120000 Y=0.50220000 Z=0.21713000 -2: X=0.27880000 Y=0.49780000 Z=0.78287000 -2: X=0.27880000 Y=0.00220000 Z=0.78287000 -2: X=0.72120000 Y=0.99780000 Z=0.21713000 -2: X=0.77880000 Y=0.00220000 Z=0.71713000 -2: X=0.22120000 Y=0.99780000 Z=0.28287000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.50000000 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 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=0.21990000 Y=0.02800000 Z=0.45800000 MULT= 8 ISPLIT=15 -4: X=0.78010000 Y=0.97200000 Z=0.54200000 -4: X=0.71990000 Y=0.02800000 Z=0.04200000 -4: X=0.28010000 Y=0.97200000 Z=0.95800000 -4: X=0.28010000 Y=0.52800000 Z=0.95800000 -4: X=0.71990000 Y=0.47200000 Z=0.04200000 -4: X=0.78010000 Y=0.52800000 Z=0.54200000 -4: X=0.21990000 Y=0.47200000 Z=0.45800000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.02850000 Y=0.53270000 Z=0.15540000 MULT= 8 ISPLIT=15 -5: X=0.97150000 Y=0.46730000 Z=0.84460000 -5: X=0.52850000 Y=0.53270000 Z=0.34460000 -5: X=0.47150000 Y=0.46730000 Z=0.65540000 -5: X=0.47150000 Y=0.03270000 Z=0.65540000 -5: X=0.52850000 Y=0.96730000 Z=0.34460000 -5: X=0.97150000 Y=0.03270000 Z=0.84460000 -5: X=0.02850000 Y=0.96730000 Z=0.15540000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.40910000 Y=0.01320000 Z=0.16440000 MULT= 8 ISPLIT=15 -6: X=0.59090000 Y=0.98680000 Z=0.83560000 -6: X=0.90910000 Y=0.01320000 Z=0.33560000 -6: X=0.09090000 Y=0.98680000 Z=0.66440000 -6: X=0.09090000 Y=0.51320000 Z=0.66440000 -6: X=0.90910000 Y=0.48680000 Z=0.33560000 -6: X=0.59090000 Y=0.51320000 Z=0.83560000 -6: X=0.40910000 Y=0.48680000 Z=0.16440000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.07230000 Y=0.25000000 Z=0.01810000 MULT= 4 ISPLIT=15 -7: X=0.92770000 Y=0.75000000 Z=0.98190000 -7: X=0.57230000 Y=0.25000000 Z=0.48190000 -7: X=0.42770000 Y=0.75000000 Z=0.51810000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.30130000 Y=0.25000000 Z=0.82070000 MULT= 4 ISPLIT=15 -8: X=0.69870000 Y=0.75000000 Z=0.17930000 -8: X=0.80130000 Y=0.25000000 Z=0.67930000 -8: X=0.19870000 Y=0.75000000 Z=0.32070000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.20090000 Y=0.25000000 Z=0.29220000 MULT= 4 ISPLIT=15 -9: X=0.79910000 Y=0.75000000 Z=0.70780000 -9: X=0.70090000 Y=0.25000000 Z=0.20780000 -9: X=0.29910000 Y=0.75000000 Z=0.79220000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000