P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 26.775530 10.716637 29.251071 90.000000 90.000000 90.000000 ATOM -1: X=0.56732000 Y=0.25000000 Z=0.55525000 MULT= 4 ISPLIT= 8 -1: X=0.43268000 Y=0.75000000 Z=0.44475000 -1: X=0.06732000 Y=0.25000000 Z=0.94475000 -1: X=0.93268000 Y=0.75000000 Z=0.05525000 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 -2: X=0.11564000 Y=0.25000000 Z=0.18215000 MULT= 4 ISPLIT= 8 -2: X=0.88436000 Y=0.75000000 Z=0.81785000 -2: X=0.61564000 Y=0.25000000 Z=0.31785000 -2: X=0.38436000 Y=0.75000000 Z=0.68215000 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 -3: X=0.35379000 Y=0.25000000 Z=0.04491000 MULT= 4 ISPLIT= 8 -3: X=0.64621000 Y=0.75000000 Z=0.95509000 -3: X=0.85379000 Y=0.25000000 Z=0.45509000 -3: X=0.14621000 Y=0.75000000 Z=0.54491000 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 -4: X=0.28109000 Y=0.25000000 Z=0.78737000 MULT= 4 ISPLIT= 8 -4: X=0.71891000 Y=0.75000000 Z=0.21263000 -4: X=0.78109000 Y=0.25000000 Z=0.71263000 -4: X=0.21891000 Y=0.75000000 Z=0.28737000 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 -5: X=0.05577000 Y=0.25000000 Z=0.65071000 MULT= 4 ISPLIT= 8 -5: X=0.94423000 Y=0.75000000 Z=0.34929000 -5: X=0.55577000 Y=0.25000000 Z=0.84929000 -5: X=0.44423000 Y=0.75000000 Z=0.15071000 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 -6: X=0.25987000 Y=0.25000000 Z=0.42513000 MULT= 4 ISPLIT= 8 -6: X=0.74013000 Y=0.75000000 Z=0.57487000 -6: X=0.75987000 Y=0.25000000 Z=0.07487000 -6: X=0.24013000 Y=0.75000000 Z=0.92513000 Si NPT= 781 R0=.000100000 RMT= 1.86 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.10156000 Y=0.25000000 Z=0.40490000 MULT= 4 ISPLIT= 8 -7: X=0.89844000 Y=0.75000000 Z=0.59510000 -7: X=0.60156000 Y=0.25000000 Z=0.09510000 -7: X=0.39844000 Y=0.75000000 Z=0.90490000 As NPT= 781 R0=.000050000 RMT= 2.39 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=0.31374000 Y=0.25000000 Z=0.56458000 MULT= 4 ISPLIT= 8 -8: X=0.68626000 Y=0.75000000 Z=0.43542000 -8: X=0.81374000 Y=0.25000000 Z=0.93542000 -8: X=0.18626000 Y=0.75000000 Z=0.06458000 As NPT= 781 R0=.000050000 RMT= 2.39 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=0.36485000 Y=0.25000000 Z=0.31047000 MULT= 4 ISPLIT= 8 -9: X=0.63515000 Y=0.75000000 Z=0.68953000 -9: X=0.86485000 Y=0.25000000 Z=0.18953000 -9: X=0.13515000 Y=0.75000000 Z=0.81047000 As NPT= 781 R0=.000050000 RMT= 2.39 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000