CXY LATTICE,NONEQUIV.ATOMS 9 64 Cmca MODE OF CALC=RELA unit=bohr 19.703607 19.635577 19.785811 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.09 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.01900000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.98100000 Z=0.75000000 -2: X=0.25000000 Y=0.51900000 Z=0.25000000 -2: X=0.75000000 Y=0.48100000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.09 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.25750000 Z=0.22640000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.74250000 Z=0.77360000 -3: X=0.00000000 Y=0.75750000 Z=0.27360000 -3: X=0.00000000 Y=0.24250000 Z=0.72640000 Ca NPT= 781 R0=.000050000 RMT= 2.09 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.25000000 Y=0.75000000 Z=0.50000000 -5: X=0.75000000 Y=0.25000000 Z=0.00000000 -5: X=0.75000000 Y=0.75000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 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=0.44620000 Z=0.32680000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.55380000 Z=0.67320000 -6: X=0.00000000 Y=0.94620000 Z=0.17320000 -6: X=0.00000000 Y=0.05380000 Z=0.82680000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.12920000 Y=0.12080000 Z=0.06110000 MULT= 8 ISPLIT= 8 -7: X=0.87080000 Y=0.87920000 Z=0.93890000 -7: X=0.12920000 Y=0.62080000 Z=0.43890000 -7: X=0.87080000 Y=0.37920000 Z=0.56110000 -7: X=0.87080000 Y=0.12080000 Z=0.06110000 -7: X=0.12920000 Y=0.87920000 Z=0.93890000 -7: X=0.87080000 Y=0.62080000 Z=0.43890000 -7: X=0.12920000 Y=0.37920000 Z=0.56110000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.16580000 Y=0.36740000 Z=0.11360000 MULT= 8 ISPLIT= 8 -8: X=0.83420000 Y=0.63260000 Z=0.88640000 -8: X=0.16580000 Y=0.86740000 Z=0.38640000 -8: X=0.83420000 Y=0.13260000 Z=0.61360000 -8: X=0.83420000 Y=0.36740000 Z=0.11360000 -8: X=0.16580000 Y=0.63260000 Z=0.88640000 -8: X=0.83420000 Y=0.86740000 Z=0.38640000 -8: X=0.16580000 Y=0.13260000 Z=0.61360000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.35590000 Y=0.17980000 Z=0.13050000 MULT= 8 ISPLIT= 8 -9: X=0.64410000 Y=0.82020000 Z=0.86950000 -9: X=0.35590000 Y=0.67980000 Z=0.36950000 -9: X=0.64410000 Y=0.32020000 Z=0.63050000 -9: X=0.64410000 Y=0.17980000 Z=0.13050000 -9: X=0.35590000 Y=0.82020000 Z=0.86950000 -9: X=0.64410000 Y=0.67980000 Z=0.36950000 -9: X=0.35590000 Y=0.32020000 Z=0.63050000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000