P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 13.486975 16.338572 31.350557 90.000000 90.000000 90.000000 ATOM -1: X=0.23430000 Y=0.00950000 Z=0.18860000 MULT= 8 ISPLIT= 8 -1: X=0.76570000 Y=0.99050000 Z=0.81140000 -1: X=0.73430000 Y=0.00950000 Z=0.31140000 -1: X=0.26570000 Y=0.99050000 Z=0.68860000 -1: X=0.26570000 Y=0.50950000 Z=0.68860000 -1: X=0.73430000 Y=0.49050000 Z=0.31140000 -1: X=0.76570000 Y=0.50950000 Z=0.81140000 -1: X=0.23430000 Y=0.49050000 Z=0.18860000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24740000 Y=0.02090000 Z=0.43880000 MULT= 8 ISPLIT= 8 -2: X=0.75260000 Y=0.97910000 Z=0.56120000 -2: X=0.74740000 Y=0.02090000 Z=0.06120000 -2: X=0.25260000 Y=0.97910000 Z=0.93880000 -2: X=0.25260000 Y=0.52090000 Z=0.93880000 -2: X=0.74740000 Y=0.47910000 Z=0.06120000 -2: X=0.75260000 Y=0.52090000 Z=0.56120000 -2: X=0.24740000 Y=0.47910000 Z=0.43880000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40340000 Y=0.25000000 Z=0.03550000 MULT= 4 ISPLIT= 8 -3: X=0.59660000 Y=0.75000000 Z=0.96450000 -3: X=0.90340000 Y=0.25000000 Z=0.46450000 -3: X=0.09660000 Y=0.75000000 Z=0.53550000 Pd NPT= 781 R0=.000010000 RMT= 2.30 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.39200000 Y=0.25000000 Z=0.30810000 MULT= 4 ISPLIT= 8 -4: X=0.60800000 Y=0.75000000 Z=0.69190000 -4: X=0.89200000 Y=0.25000000 Z=0.19190000 -4: X=0.10800000 Y=0.75000000 Z=0.80810000 Pd NPT= 781 R0=.000010000 RMT= 2.30 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.48720000 Y=0.25000000 Z=0.57170000 MULT= 4 ISPLIT= 8 -5: X=0.51280000 Y=0.75000000 Z=0.42830000 -5: X=0.98720000 Y=0.25000000 Z=0.92830000 -5: X=0.01280000 Y=0.75000000 Z=0.07170000 Pd NPT= 781 R0=.000010000 RMT= 2.30 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.39290000 Y=0.25000000 Z=0.83430000 MULT= 4 ISPLIT= 8 -6: X=0.60710000 Y=0.75000000 Z=0.16570000 -6: X=0.89290000 Y=0.25000000 Z=0.66570000 -6: X=0.10710000 Y=0.75000000 Z=0.33430000 Pd NPT= 781 R0=.000010000 RMT= 2.30 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.04840000 Y=0.25000000 Z=0.32360000 MULT= 4 ISPLIT= 8 -7: X=0.95160000 Y=0.75000000 Z=0.67640000 -7: X=0.54840000 Y=0.25000000 Z=0.17640000 -7: X=0.45160000 Y=0.75000000 Z=0.82360000 As NPT= 781 R0=.000050000 RMT= 2.19 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.14510000 Y=0.25000000 Z=0.56750000 MULT= 4 ISPLIT= 8 -8: X=0.85490000 Y=0.75000000 Z=0.43250000 -8: X=0.64510000 Y=0.25000000 Z=0.93250000 -8: X=0.35490000 Y=0.75000000 Z=0.06750000 As NPT= 781 R0=.000050000 RMT= 2.19 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.07710000 Y=0.25000000 Z=0.06700000 MULT= 4 ISPLIT= 8 -9: X=0.92290000 Y=0.75000000 Z=0.93300000 -9: X=0.57710000 Y=0.25000000 Z=0.43300000 -9: X=0.42290000 Y=0.75000000 Z=0.56700000 As NPT= 781 R0=.000050000 RMT= 2.19 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.07150000 Y=0.25000000 Z=0.78860000 MULT= 4 ISPLIT= 8 -10: X=0.92850000 Y=0.75000000 Z=0.21140000 -10: X=0.57150000 Y=0.25000000 Z=0.71140000 -10: X=0.42850000 Y=0.75000000 Z=0.28860000 As NPT= 781 R0=.000050000 RMT= 2.19 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000