P LATTICE,NONEQUIV.ATOMS 15 62 Pnma MODE OF CALC=RELA unit=bohr 35.524962 11.312279 29.451382 90.000000 90.000000 90.000000 ATOM -1: X=0.10960000 Y=0.50001000 Z=0.45648000 MULT= 8 ISPLIT= 8 -1: X=0.89040000 Y=0.49999000 Z=0.54352000 -1: X=0.60960000 Y=0.50001000 Z=0.04352000 -1: X=0.39040000 Y=0.49999000 Z=0.95648000 -1: X=0.39040000 Y=0.00001000 Z=0.95648000 -1: X=0.60960000 Y=0.99999000 Z=0.04352000 -1: X=0.89040000 Y=0.00001000 Z=0.54352000 -1: X=0.10960000 Y=0.99999000 Z=0.45648000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18091000 Y=0.01554000 Z=0.15089000 MULT= 8 ISPLIT= 8 -2: X=0.81909000 Y=0.98446000 Z=0.84911000 -2: X=0.68091000 Y=0.01554000 Z=0.34911000 -2: X=0.31909000 Y=0.98446000 Z=0.65089000 -2: X=0.31909000 Y=0.51554000 Z=0.65089000 -2: X=0.68091000 Y=0.48446000 Z=0.34911000 -2: X=0.81909000 Y=0.51554000 Z=0.84911000 -2: X=0.18091000 Y=0.48446000 Z=0.15089000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.40898000 Y=0.00343000 Z=0.33692000 MULT= 8 ISPLIT= 8 -3: X=0.59102000 Y=0.99657000 Z=0.66308000 -3: X=0.90898000 Y=0.00343000 Z=0.16308000 -3: X=0.09102000 Y=0.99657000 Z=0.83692000 -3: X=0.09102000 Y=0.50343000 Z=0.83692000 -3: X=0.90898000 Y=0.49657000 Z=0.16308000 -3: X=0.59102000 Y=0.50343000 Z=0.66308000 -3: X=0.40898000 Y=0.49657000 Z=0.33692000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.20085000 Y=0.25000000 Z=0.74307000 MULT= 4 ISPLIT= 8 -4: X=0.79915000 Y=0.75000000 Z=0.25693000 -4: X=0.70085000 Y=0.25000000 Z=0.75693000 -4: X=0.29915000 Y=0.75000000 Z=0.24307000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.21515000 Y=0.25000000 Z=0.55261000 MULT= 4 ISPLIT= 8 -5: X=0.78485000 Y=0.75000000 Z=0.44739000 -5: X=0.71515000 Y=0.25000000 Z=0.94739000 -5: X=0.28485000 Y=0.75000000 Z=0.05261000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.35289000 Y=0.25000000 Z=0.80371000 MULT= 4 ISPLIT= 8 -6: X=0.64711000 Y=0.75000000 Z=0.19629000 -6: X=0.85289000 Y=0.25000000 Z=0.69629000 -6: X=0.14711000 Y=0.75000000 Z=0.30371000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.36640000 Y=0.25000000 Z=0.49574000 MULT= 4 ISPLIT= 8 -7: X=0.63360000 Y=0.75000000 Z=0.50426000 -7: X=0.86640000 Y=0.25000000 Z=0.00426000 -7: X=0.13360000 Y=0.75000000 Z=0.99574000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.45667000 Y=0.25000000 Z=0.65619000 MULT= 4 ISPLIT= 8 -8: X=0.54333000 Y=0.75000000 Z=0.34381000 -8: X=0.95667000 Y=0.25000000 Z=0.84381000 -8: X=0.04333000 Y=0.75000000 Z=0.15619000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.03460000 Y=0.25000000 Z=0.62684000 MULT= 4 ISPLIT= 8 -9: X=0.96540000 Y=0.75000000 Z=0.37316000 -9: X=0.53460000 Y=0.25000000 Z=0.87316000 -9: X=0.46540000 Y=0.75000000 Z=0.12684000 Ca NPT= 781 R0=.000050000 RMT= 2.44 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 -10: X=0.04271000 Y=0.25000000 Z=0.03910000 MULT= 4 ISPLIT= 8 -10: X=0.95729000 Y=0.75000000 Z=0.96090000 -10: X=0.54271000 Y=0.25000000 Z=0.46090000 -10: X=0.45729000 Y=0.75000000 Z=0.53910000 Ca NPT= 781 R0=.000050000 RMT= 2.44 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 -11: X=0.04888000 Y=0.25000000 Z=0.27405000 MULT= 4 ISPLIT= 8 -11: X=0.95112000 Y=0.75000000 Z=0.72595000 -11: X=0.54888000 Y=0.25000000 Z=0.22595000 -11: X=0.45112000 Y=0.75000000 Z=0.77405000 Ca NPT= 781 R0=.000050000 RMT= 2.44 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 -12: X=0.24084000 Y=0.25000000 Z=0.33760000 MULT= 4 ISPLIT= 8 -12: X=0.75916000 Y=0.75000000 Z=0.66240000 -12: X=0.74084000 Y=0.25000000 Z=0.16240000 -12: X=0.25916000 Y=0.75000000 Z=0.83760000 Ca NPT= 781 R0=.000050000 RMT= 2.44 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 -13: X=0.34994000 Y=0.25000000 Z=0.14631000 MULT= 4 ISPLIT= 8 -13: X=0.65006000 Y=0.75000000 Z=0.85369000 -13: X=0.84994000 Y=0.25000000 Z=0.35369000 -13: X=0.15006000 Y=0.75000000 Z=0.64631000 Ca NPT= 781 R0=.000050000 RMT= 2.44 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 -14: X=0.72631000 Y=0.25000000 Z=0.53992000 MULT= 4 ISPLIT= 8 -14: X=0.27369000 Y=0.75000000 Z=0.46008000 -14: X=0.22631000 Y=0.25000000 Z=0.96008000 -14: X=0.77369000 Y=0.75000000 Z=0.03992000 Ca NPT= 781 R0=.000050000 RMT= 2.44 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 -15: X=0.48456000 Y=0.25000000 Z=0.05721000 MULT= 4 ISPLIT= 8 -15: X=0.51544000 Y=0.75000000 Z=0.94279000 -15: X=0.98456000 Y=0.25000000 Z=0.44279000 -15: X=0.01544000 Y=0.75000000 Z=0.55721000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000