P LATTICE,NONEQUIV.ATOMS 22 31 Pmn21 MODE OF CALC=RELA unit=bohr 19.653152 14.078460 19.653152 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.02 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.75000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.25000000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.02 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.75000000 Z=0.75000000 Cd NPT= 781 R0=.000010000 RMT= 2.02 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.26700000 Y=0.47000000 Z=0.26300000 MULT= 4 ISPLIT= 8 -4: X=0.23300000 Y=0.53000000 Z=0.76300000 -4: X=0.73300000 Y=0.47000000 Z=0.26300000 -4: X=0.76700000 Y=0.53000000 Z=0.76300000 Si NPT= 781 R0=.000100000 RMT= 1.31 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.27900000 Y=0.04200000 Z=0.26000000 MULT= 4 ISPLIT= 8 -5: X=0.22100000 Y=0.95800000 Z=0.76000000 -5: X=0.72100000 Y=0.04200000 Z=0.26000000 -5: X=0.77900000 Y=0.95800000 Z=0.76000000 Si NPT= 781 R0=.000100000 RMT= 1.31 Z: 14.00000 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=0.99000000 Z=0.53200000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.01000000 Z=0.03200000 Si NPT= 781 R0=.000100000 RMT= 1.31 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.45500000 Z=0.96000000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.54500000 Z=0.46000000 Si NPT= 781 R0=.000100000 RMT= 1.31 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.20800000 Y=0.73800000 Z=0.49900000 MULT= 4 ISPLIT= 8 -8: X=0.29200000 Y=0.26200000 Z=0.99900000 -8: X=0.79200000 Y=0.73800000 Z=0.49900000 -8: X=0.70800000 Y=0.26200000 Z=0.99900000 Na NPT= 781 R0=.000100000 RMT= 2.05 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24600000 Y=0.22900000 Z=0.47500000 MULT= 4 ISPLIT= 8 -9: X=0.25400000 Y=0.77100000 Z=0.97500000 -9: X=0.75400000 Y=0.22900000 Z=0.47500000 -9: X=0.74600000 Y=0.77100000 Z=0.97500000 Na NPT= 781 R0=.000100000 RMT= 2.05 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.47400000 Z=0.49400000 MULT= 2 ISPLIT= 8 -10: X=0.50000000 Y=0.52600000 Z=0.99400000 Na NPT= 781 R0=.000100000 RMT= 2.05 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.27700000 Z=0.74000000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.72300000 Z=0.24000000 Na NPT= 781 R0=.000100000 RMT= 2.05 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.28000000 Y=0.25000000 Z=0.26300000 MULT= 4 ISPLIT= 8 -12: X=0.22000000 Y=0.75000000 Z=0.76300000 -12: X=0.72000000 Y=0.25000000 Z=0.26300000 -12: X=0.78000000 Y=0.75000000 Z=0.76300000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -13: X=0.37300000 Y=0.55500000 Z=0.36300000 MULT= 4 ISPLIT= 8 -13: X=0.12700000 Y=0.44500000 Z=0.86300000 -13: X=0.62700000 Y=0.55500000 Z=0.36300000 -13: X=0.87300000 Y=0.44500000 Z=0.86300000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -14: X=0.37000000 Y=0.00300000 Z=0.12600000 MULT= 4 ISPLIT= 8 -14: X=0.13000000 Y=0.99700000 Z=0.62600000 -14: X=0.63000000 Y=0.00300000 Z=0.12600000 -14: X=0.87000000 Y=0.99700000 Z=0.62600000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -15: X=0.36700000 Y=0.01000000 Z=0.69900000 MULT= 4 ISPLIT= 8 -15: X=0.13300000 Y=0.99000000 Z=0.19900000 -15: X=0.63300000 Y=0.01000000 Z=0.69900000 -15: X=0.86700000 Y=0.99000000 Z=0.19900000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -16: X=0.13800000 Y=0.56300000 Z=0.30100000 MULT= 4 ISPLIT= 8 -16: X=0.36200000 Y=0.43700000 Z=0.80100000 -16: X=0.86200000 Y=0.56300000 Z=0.30100000 -16: X=0.63800000 Y=0.43700000 Z=0.80100000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -17: X=0.18600000 Y=0.09500000 Z=0.86200000 MULT= 4 ISPLIT= 8 -17: X=0.31400000 Y=0.90500000 Z=0.36200000 -17: X=0.81400000 Y=0.09500000 Z=0.86200000 -17: X=0.68600000 Y=0.90500000 Z=0.36200000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -18: X=0.32200000 Y=0.51800000 Z=0.11800000 MULT= 4 ISPLIT= 8 -18: X=0.17800000 Y=0.48200000 Z=0.61800000 -18: X=0.67800000 Y=0.51800000 Z=0.11800000 -18: X=0.82200000 Y=0.48200000 Z=0.61800000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -19: X=0.00000000 Y=0.84700000 Z=0.42900000 MULT= 2 ISPLIT= 8 -19: X=0.50000000 Y=0.15300000 Z=0.92900000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -20: X=0.00000000 Y=0.64200000 Z=0.03100000 MULT= 2 ISPLIT= 8 -20: X=0.50000000 Y=0.35800000 Z=0.53100000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -21: X=0.00000000 Y=0.29500000 Z=0.05000000 MULT= 2 ISPLIT= 8 -21: X=0.50000000 Y=0.70500000 Z=0.55000000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -22: X=0.00000000 Y=0.18500000 Z=0.45800000 MULT= 2 ISPLIT= 8 -22: X=0.50000000 Y=0.81500000 Z=0.95800000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000