P LATTICE,NONEQUIV.ATOMS 13 62 Pnma MODE OF CALC=RELA unit=bohr 53.891210 17.852243 13.469968 90.000000 90.000000 90.000000 ATOM -1: X=0.14260000 Y=0.25000000 Z=0.54700000 MULT= 4 ISPLIT= 8 -1: X=0.85740000 Y=0.75000000 Z=0.45300000 -1: X=0.64260000 Y=0.25000000 Z=0.95300000 -1: X=0.35740000 Y=0.75000000 Z=0.04700000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.39510000 Y=0.25000000 Z=0.02800000 MULT= 4 ISPLIT= 8 -2: X=0.60490000 Y=0.75000000 Z=0.97200000 -2: X=0.89510000 Y=0.25000000 Z=0.47200000 -2: X=0.10490000 Y=0.75000000 Z=0.52800000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24350000 Y=0.55500000 Z=0.40600000 MULT= 8 ISPLIT= 8 -3: X=0.75650000 Y=0.44500000 Z=0.59400000 -3: X=0.74350000 Y=0.55500000 Z=0.09400000 -3: X=0.25650000 Y=0.44500000 Z=0.90600000 -3: X=0.25650000 Y=0.05500000 Z=0.90600000 -3: X=0.74350000 Y=0.94500000 Z=0.09400000 -3: X=0.75650000 Y=0.05500000 Z=0.59400000 -3: X=0.24350000 Y=0.94500000 Z=0.40600000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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=0.02170000 Y=0.05500000 Z=0.74700000 MULT= 8 ISPLIT= 8 -4: X=0.97830000 Y=0.94500000 Z=0.25300000 -4: X=0.52170000 Y=0.05500000 Z=0.75300000 -4: X=0.47830000 Y=0.94500000 Z=0.24700000 -4: X=0.47830000 Y=0.55500000 Z=0.24700000 -4: X=0.52170000 Y=0.44500000 Z=0.75300000 -4: X=0.97830000 Y=0.55500000 Z=0.25300000 -4: X=0.02170000 Y=0.44500000 Z=0.74700000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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=0.13290000 Y=0.00000000 Z=0.07000000 MULT= 8 ISPLIT= 8 -5: X=0.86710000 Y=0.00000000 Z=0.93000000 -5: X=0.63290000 Y=0.00000000 Z=0.43000000 -5: X=0.36710000 Y=0.00000000 Z=0.57000000 -5: X=0.36710000 Y=0.50000000 Z=0.57000000 -5: X=0.63290000 Y=0.50000000 Z=0.43000000 -5: X=0.86710000 Y=0.50000000 Z=0.93000000 -5: X=0.13290000 Y=0.50000000 Z=0.07000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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=0.29170000 Y=0.25000000 Z=0.32130000 MULT= 4 ISPLIT= 8 -6: X=0.70830000 Y=0.75000000 Z=0.67870000 -6: X=0.79170000 Y=0.25000000 Z=0.17870000 -6: X=0.20830000 Y=0.75000000 Z=0.82130000 Ge NPT= 781 R0=.000050000 RMT= 2.19 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.04540000 Y=0.25000000 Z=0.20860000 MULT= 4 ISPLIT= 8 -7: X=0.95460000 Y=0.75000000 Z=0.79140000 -7: X=0.54540000 Y=0.25000000 Z=0.29140000 -7: X=0.45460000 Y=0.75000000 Z=0.70860000 Ge NPT= 781 R0=.000050000 RMT= 2.19 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.21250000 Y=0.25000000 Z=0.22490000 MULT= 4 ISPLIT= 8 -8: X=0.78750000 Y=0.75000000 Z=0.77510000 -8: X=0.71250000 Y=0.25000000 Z=0.27510000 -8: X=0.28750000 Y=0.75000000 Z=0.72490000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.30370000 Y=0.25000000 Z=0.64840000 MULT= 4 ISPLIT= 8 -9: X=0.69630000 Y=0.75000000 Z=0.35160000 -9: X=0.80370000 Y=0.25000000 Z=0.85160000 -9: X=0.19630000 Y=0.75000000 Z=0.14840000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.32750000 Y=0.04880000 Z=0.19760000 MULT= 8 ISPLIT= 8 -10: X=0.67250000 Y=0.95120000 Z=0.80240000 -10: X=0.82750000 Y=0.04880000 Z=0.30240000 -10: X=0.17250000 Y=0.95120000 Z=0.69760000 -10: X=0.17250000 Y=0.54880000 Z=0.69760000 -10: X=0.82750000 Y=0.45120000 Z=0.30240000 -10: X=0.67250000 Y=0.54880000 Z=0.80240000 -10: X=0.32750000 Y=0.45120000 Z=0.19760000 Se NPT= 781 R0=.000050000 RMT= 2.19 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 -11: X=0.46420000 Y=0.25000000 Z=0.35840000 MULT= 4 ISPLIT= 8 -11: X=0.53580000 Y=0.75000000 Z=0.64160000 -11: X=0.96420000 Y=0.25000000 Z=0.14160000 -11: X=0.03580000 Y=0.75000000 Z=0.85840000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.58570000 Y=0.25000000 Z=0.57810000 MULT= 4 ISPLIT= 8 -12: X=0.41430000 Y=0.75000000 Z=0.42190000 -12: X=0.08570000 Y=0.25000000 Z=0.92190000 -12: X=0.91430000 Y=0.75000000 Z=0.07810000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.06960000 Y=0.05060000 Z=0.38120000 MULT= 8 ISPLIT= 8 -13: X=0.93040000 Y=0.94940000 Z=0.61880000 -13: X=0.56960000 Y=0.05060000 Z=0.11880000 -13: X=0.43040000 Y=0.94940000 Z=0.88120000 -13: X=0.43040000 Y=0.55060000 Z=0.88120000 -13: X=0.56960000 Y=0.44940000 Z=0.11880000 -13: X=0.93040000 Y=0.55060000 Z=0.61880000 -13: X=0.06960000 Y=0.44940000 Z=0.38120000 Se NPT= 781 R0=.000050000 RMT= 2.19 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000