P LATTICE,NONEQUIV.ATOMS 23 11 P21/m MODE OF CALC=RELA unit=bohr 47.258271 25.896807 7.848411 90.000000 90.000000 96.848000 ATOM -1: X=0.05900000 Y=0.94720000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.94100000 Y=0.05280000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.36 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28680000 Y=0.02510000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.71320000 Y=0.97490000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.36 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.53290000 Y=0.27640000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.46710000 Y=0.72360000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.36 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.76730000 Y=0.43570000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.23270000 Y=0.56430000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.36 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.80870000 Y=0.11780000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.19130000 Y=0.88220000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.36 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.57060000 Y=0.95230000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.42940000 Y=0.04770000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.36 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32940000 Y=0.80850000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.67060000 Y=0.19150000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.36 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06370000 Y=0.57620000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.93630000 Y=0.42380000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.36 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.13790000 Y=0.27390000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.86210000 Y=0.72610000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.61830000 Y=0.58240000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.38170000 Y=0.41760000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.94960000 Y=0.90070000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.05040000 Y=0.09930000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -12: X=0.91540000 Y=0.19530000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.08460000 Y=0.80470000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -13: X=0.17990000 Y=0.02690000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.82010000 Y=0.97310000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -14: X=0.68330000 Y=0.03660000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.31670000 Y=0.96340000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -15: X=0.73690000 Y=0.75360000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.26310000 Y=0.24640000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -16: X=0.41150000 Y=0.18850000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.58850000 Y=0.81150000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -17: X=0.45090000 Y=0.89690000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.54910000 Y=0.10310000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -18: X=0.47670000 Y=0.59280000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.52330000 Y=0.40720000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -19: X=0.64640000 Y=0.32450000 Z=0.25000000 MULT= 2 ISPLIT= 8 -19: X=0.35360000 Y=0.67550000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -20: X=0.21810000 Y=0.73940000 Z=0.25000000 MULT= 2 ISPLIT= 8 -20: X=0.78190000 Y=0.26060000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -21: X=0.26040000 Y=0.44600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -21: X=0.73960000 Y=0.55400000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -22: X=0.87240000 Y=0.51110000 Z=0.25000000 MULT= 2 ISPLIT= 8 -22: X=0.12760000 Y=0.48890000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 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 -23: X=0.01430000 Y=0.39000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -23: X=0.98570000 Y=0.61000000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.14 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000