P LATTICE,NONEQUIV.ATOMS 9 61 Pbca MODE OF CALC=RELA unit=bohr 23.094154 25.778132 24.886370 90.000000 90.000000 90.000000 ATOM -1: X=0.49525000 Y=0.19240000 Z=0.47026000 MULT= 8 ISPLIT= 8 -1: X=0.50475000 Y=0.80760000 Z=0.52974000 -1: X=0.99525000 Y=0.19240000 Z=0.02974000 -1: X=0.00475000 Y=0.80760000 Z=0.97026000 -1: X=0.00475000 Y=0.69240000 Z=0.47026000 -1: X=0.99525000 Y=0.30760000 Z=0.52974000 -1: X=0.50475000 Y=0.69240000 Z=0.02974000 -1: X=0.49525000 Y=0.30760000 Z=0.97026000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.24957000 Y=0.30927000 Z=0.25468000 MULT= 8 ISPLIT= 8 -2: X=0.75043000 Y=0.69073000 Z=0.74532000 -2: X=0.74957000 Y=0.30927000 Z=0.24532000 -2: X=0.25043000 Y=0.69073000 Z=0.75468000 -2: X=0.25043000 Y=0.80927000 Z=0.25468000 -2: X=0.74957000 Y=0.19073000 Z=0.74532000 -2: X=0.75043000 Y=0.80927000 Z=0.24532000 -2: X=0.24957000 Y=0.19073000 Z=0.75468000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.06005000 Y=0.05094000 Z=0.30447000 MULT= 8 ISPLIT= 8 -3: X=0.93995000 Y=0.94906000 Z=0.69553000 -3: X=0.56005000 Y=0.05094000 Z=0.19553000 -3: X=0.43995000 Y=0.94906000 Z=0.80447000 -3: X=0.43995000 Y=0.55094000 Z=0.30447000 -3: X=0.56005000 Y=0.44906000 Z=0.69553000 -3: X=0.93995000 Y=0.55094000 Z=0.19553000 -3: X=0.06005000 Y=0.44906000 Z=0.80447000 In NPT= 781 R0=.000010000 RMT= 2.42 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.27211000 Y=0.02703000 Z=0.03494000 MULT= 8 ISPLIT= 8 -4: X=0.72789000 Y=0.97297000 Z=0.96506000 -4: X=0.77211000 Y=0.02703000 Z=0.46506000 -4: X=0.22789000 Y=0.97297000 Z=0.53494000 -4: X=0.22789000 Y=0.52703000 Z=0.03494000 -4: X=0.77211000 Y=0.47297000 Z=0.96506000 -4: X=0.72789000 Y=0.52703000 Z=0.46506000 -4: X=0.27211000 Y=0.47297000 Z=0.53494000 In NPT= 781 R0=.000010000 RMT= 2.42 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06759000 Y=0.42683000 Z=0.10734000 MULT= 8 ISPLIT= 8 -5: X=0.93241000 Y=0.57317000 Z=0.89266000 -5: X=0.56759000 Y=0.42683000 Z=0.39266000 -5: X=0.43241000 Y=0.57317000 Z=0.60734000 -5: X=0.43241000 Y=0.92683000 Z=0.10734000 -5: X=0.56759000 Y=0.07317000 Z=0.89266000 -5: X=0.93241000 Y=0.92683000 Z=0.39266000 -5: X=0.06759000 Y=0.07317000 Z=0.60734000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.26600000 Y=0.04345000 Z=0.35467000 MULT= 8 ISPLIT= 8 -6: X=0.73400000 Y=0.95655000 Z=0.64533000 -6: X=0.76600000 Y=0.04345000 Z=0.14533000 -6: X=0.23400000 Y=0.95655000 Z=0.85467000 -6: X=0.23400000 Y=0.54345000 Z=0.35467000 -6: X=0.76600000 Y=0.45655000 Z=0.64533000 -6: X=0.73400000 Y=0.54345000 Z=0.14533000 -6: X=0.26600000 Y=0.45655000 Z=0.85467000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25863000 Y=0.21131000 Z=0.01243000 MULT= 8 ISPLIT= 8 -7: X=0.74137000 Y=0.78869000 Z=0.98757000 -7: X=0.75863000 Y=0.21131000 Z=0.48757000 -7: X=0.24137000 Y=0.78869000 Z=0.51243000 -7: X=0.24137000 Y=0.71131000 Z=0.01243000 -7: X=0.75863000 Y=0.28869000 Z=0.98757000 -7: X=0.74137000 Y=0.71131000 Z=0.48757000 -7: X=0.25863000 Y=0.28869000 Z=0.51243000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.41014000 Y=0.47389000 Z=0.12368000 MULT= 8 ISPLIT= 8 -8: X=0.58986000 Y=0.52611000 Z=0.87632000 -8: X=0.91014000 Y=0.47389000 Z=0.37632000 -8: X=0.08986000 Y=0.52611000 Z=0.62368000 -8: X=0.08986000 Y=0.97389000 Z=0.12368000 -8: X=0.91014000 Y=0.02611000 Z=0.87632000 -8: X=0.58986000 Y=0.97389000 Z=0.37632000 -8: X=0.41014000 Y=0.02611000 Z=0.62368000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00200000 Y=0.22614000 Z=0.28277000 MULT= 8 ISPLIT= 8 -9: X=0.99800000 Y=0.77386000 Z=0.71723000 -9: X=0.50200000 Y=0.22614000 Z=0.21723000 -9: X=0.49800000 Y=0.77386000 Z=0.78277000 -9: X=0.49800000 Y=0.72614000 Z=0.28277000 -9: X=0.50200000 Y=0.27386000 Z=0.71723000 -9: X=0.99800000 Y=0.72614000 Z=0.21723000 -9: X=0.00200000 Y=0.27386000 Z=0.78277000 Se NPT= 781 R0=.000050000 RMT= 2.30 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000