P LATTICE,NONEQUIV.ATOMS 21 59 Pmmn MODE OF CALC=RELA unit=bohr 14.847200 14.867420 29.721613 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.37800000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.62200000 Na NPT= 781 R0=.000100000 RMT= 2.23 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 -2: X=0.25000000 Y=0.25000000 Z=0.12400000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.75000000 Z=0.87600000 Na NPT= 781 R0=.000100000 RMT= 2.23 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 -3: X=0.25000000 Y=0.25000000 Z=0.88100000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.11900000 Na NPT= 781 R0=.000100000 RMT= 2.23 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 -4: X=0.25000000 Y=0.25000000 Z=0.62500000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.37500000 Na NPT= 781 R0=.000100000 RMT= 2.23 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 -5: X=0.25000000 Y=0.75000000 Z=0.37100000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.25000000 Z=0.62900000 Na NPT= 781 R0=.000100000 RMT= 2.23 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 -6: X=0.25000000 Y=0.75000000 Z=0.12400000 MULT= 2 ISPLIT= 8 -6: X=0.75000000 Y=0.25000000 Z=0.87600000 Na NPT= 781 R0=.000100000 RMT= 2.23 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 -7: X=0.25000000 Y=0.75000000 Z=0.87400000 MULT= 2 ISPLIT= 8 -7: X=0.75000000 Y=0.25000000 Z=0.12600000 Na NPT= 781 R0=.000100000 RMT= 2.23 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 -8: X=0.25000000 Y=0.75000000 Z=0.62700000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.25000000 Z=0.37300000 Na NPT= 781 R0=.000100000 RMT= 2.23 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=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -9: X=0.50000000 Y=0.50000000 Z=0.50000000 -9: X=0.50000000 Y=0.00000000 Z=0.50000000 -9: X=0.00000000 Y=0.50000000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00100000 Y=0.00010000 Z=0.24990000 MULT= 8 ISPLIT= 8 -10: X=0.99900000 Y=0.99990000 Z=0.75010000 -10: X=0.50100000 Y=0.50010000 Z=0.75010000 -10: X=0.49900000 Y=0.49990000 Z=0.24990000 -10: X=0.49900000 Y=0.00010000 Z=0.24990000 -10: X=0.50100000 Y=0.99990000 Z=0.75010000 -10: X=0.99900000 Y=0.50010000 Z=0.75010000 -10: X=0.00100000 Y=0.49990000 Z=0.24990000 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.50000000 Y=0.50000000 Z=0.00000000 -11: X=0.50000000 Y=0.00000000 Z=0.00000000 -11: X=0.00000000 Y=0.50000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.25000000 Y=0.00020000 Z=0.51650000 MULT= 4 ISPLIT= 8 -12: X=0.75000000 Y=0.99980000 Z=0.48350000 -12: X=0.75000000 Y=0.50020000 Z=0.48350000 -12: X=0.25000000 Y=0.49980000 Z=0.51650000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -13: X=0.25000000 Y=0.53190000 Z=0.23650000 MULT= 4 ISPLIT= 8 -13: X=0.75000000 Y=0.46810000 Z=0.76350000 -13: X=0.75000000 Y=0.03190000 Z=0.76350000 -13: X=0.25000000 Y=0.96810000 Z=0.23650000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -14: X=0.25000000 Y=0.03770000 Z=0.00560000 MULT= 4 ISPLIT= 8 -14: X=0.75000000 Y=0.96230000 Z=0.99440000 -14: X=0.75000000 Y=0.53770000 Z=0.99440000 -14: X=0.25000000 Y=0.46230000 Z=0.00560000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -15: X=0.25000000 Y=0.53420000 Z=0.73260000 MULT= 4 ISPLIT= 8 -15: X=0.75000000 Y=0.46580000 Z=0.26740000 -15: X=0.75000000 Y=0.03420000 Z=0.26740000 -15: X=0.25000000 Y=0.96580000 Z=0.73260000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -16: X=0.02120000 Y=0.51650000 Z=0.37560000 MULT= 8 ISPLIT= 8 -16: X=0.97880000 Y=0.48350000 Z=0.62440000 -16: X=0.52120000 Y=0.01650000 Z=0.62440000 -16: X=0.47880000 Y=0.98350000 Z=0.37560000 -16: X=0.47880000 Y=0.51650000 Z=0.37560000 -16: X=0.52120000 Y=0.48350000 Z=0.62440000 -16: X=0.97880000 Y=0.01650000 Z=0.62440000 -16: X=0.02120000 Y=0.98350000 Z=0.37560000 O NPT= 781 R0=.000100000 RMT= 1.75 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=0.52200000 Y=0.50470000 Z=0.12450000 MULT= 8 ISPLIT= 8 -17: X=0.47800000 Y=0.49530000 Z=0.87550000 -17: X=0.02200000 Y=0.00470000 Z=0.87550000 -17: X=0.97800000 Y=0.99530000 Z=0.12450000 -17: X=0.97800000 Y=0.50470000 Z=0.12450000 -17: X=0.02200000 Y=0.49530000 Z=0.87550000 -17: X=0.47800000 Y=0.00470000 Z=0.87550000 -17: X=0.52200000 Y=0.99530000 Z=0.12450000 O NPT= 781 R0=.000100000 RMT= 1.75 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=0.00520000 Y=0.25000000 Z=0.49000000 MULT= 4 ISPLIT= 8 -18: X=0.99480000 Y=0.75000000 Z=0.51000000 -18: X=0.50520000 Y=0.75000000 Z=0.51000000 -18: X=0.49480000 Y=0.25000000 Z=0.49000000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -19: X=0.03070000 Y=0.25000000 Z=0.24150000 MULT= 4 ISPLIT= 8 -19: X=0.96930000 Y=0.75000000 Z=0.75850000 -19: X=0.53070000 Y=0.75000000 Z=0.75850000 -19: X=0.46930000 Y=0.25000000 Z=0.24150000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -20: X=0.53570000 Y=0.25000000 Z=0.00190000 MULT= 4 ISPLIT= 8 -20: X=0.46430000 Y=0.75000000 Z=0.99810000 -20: X=0.03570000 Y=0.75000000 Z=0.99810000 -20: X=0.96430000 Y=0.25000000 Z=0.00190000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -21: X=0.03560000 Y=0.25000000 Z=0.75610000 MULT= 4 ISPLIT= 8 -21: X=0.96440000 Y=0.75000000 Z=0.24390000 -21: X=0.53560000 Y=0.75000000 Z=0.24390000 -21: X=0.46440000 Y=0.25000000 Z=0.75610000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000