F LATTICE,NONEQUIV.ATOMS 14 43 Fdd2 MODE OF CALC=RELA unit=bohr 17.311781139.499583 9.322019 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14408000 Y=0.05481000 Z=0.50050000 MULT= 4 ISPLIT= 8 -2: X=0.85592000 Y=0.94519000 Z=0.50050000 -2: X=0.10592000 Y=0.30481000 Z=0.75050000 -2: X=0.39408000 Y=0.19519000 Z=0.75050000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28721000 Y=0.10901000 Z=0.01370000 MULT= 4 ISPLIT= 8 -3: X=0.71279000 Y=0.89099000 Z=0.01370000 -3: X=0.96279000 Y=0.35901000 Z=0.26370000 -3: X=0.53721000 Y=0.14099000 Z=0.26370000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10580000 Y=0.03670000 Z=0.00100000 MULT= 4 ISPLIT= 8 -4: X=0.89420000 Y=0.96330000 Z=0.00100000 -4: X=0.14420000 Y=0.28670000 Z=0.25100000 -4: X=0.35580000 Y=0.21330000 Z=0.25100000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03940000 Y=0.01885000 Z=0.49800000 MULT= 4 ISPLIT= 8 -5: X=0.96060000 Y=0.98115000 Z=0.49800000 -5: X=0.21060000 Y=0.26885000 Z=0.74800000 -5: X=0.28940000 Y=0.23115000 Z=0.74800000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.06730000 Y=0.32438000 Z=0.24300000 MULT= 4 ISPLIT= 8 -6: X=0.93270000 Y=0.67562000 Z=0.24300000 -6: X=0.18270000 Y=0.57438000 Z=0.49300000 -6: X=0.31730000 Y=0.92562000 Z=0.49300000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00410000 Y=0.15856000 Z=0.25100000 MULT= 4 ISPLIT= 8 -7: X=0.99590000 Y=0.84144000 Z=0.25100000 -7: X=0.24590000 Y=0.40856000 Z=0.50100000 -7: X=0.25410000 Y=0.09144000 Z=0.50100000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.04310000 Y=0.12225000 Z=0.29200000 MULT= 4 ISPLIT= 8 -8: X=0.95690000 Y=0.87775000 Z=0.29200000 -8: X=0.20690000 Y=0.37225000 Z=0.54200000 -8: X=0.29310000 Y=0.12775000 Z=0.54200000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.12280000 Y=0.20283000 Z=0.57780000 MULT= 4 ISPLIT= 8 -9: X=0.87720000 Y=0.79717000 Z=0.57780000 -9: X=0.12720000 Y=0.45283000 Z=0.82780000 -9: X=0.37280000 Y=0.04717000 Z=0.82780000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.52230000 Y=0.24133000 Z=0.07750000 MULT= 4 ISPLIT= 8 -10: X=0.47770000 Y=0.75867000 Z=0.07750000 -10: X=0.72770000 Y=0.49133000 Z=0.32750000 -10: X=0.77230000 Y=0.00867000 Z=0.32750000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.22480000 Y=0.16615000 Z=0.59310000 MULT= 4 ISPLIT= 8 -11: X=0.77520000 Y=0.83385000 Z=0.59310000 -11: X=0.02520000 Y=0.41615000 Z=0.84310000 -11: X=0.47480000 Y=0.08385000 Z=0.84310000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.16750000 Y=0.18577000 Z=0.07630000 MULT= 4 ISPLIT= 8 -12: X=0.83250000 Y=0.81423000 Z=0.07630000 -12: X=0.08250000 Y=0.43577000 Z=0.32630000 -12: X=0.41750000 Y=0.06423000 Z=0.32630000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.27150000 Y=0.14555000 Z=0.06320000 MULT= 4 ISPLIT= 8 -13: X=0.72850000 Y=0.85445000 Z=0.06320000 -13: X=0.97850000 Y=0.39555000 Z=0.31320000 -13: X=0.52150000 Y=0.10445000 Z=0.31320000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.07390000 Y=0.22221000 Z=0.09630000 MULT= 4 ISPLIT= 8 -14: X=0.92610000 Y=0.77779000 Z=0.09630000 -14: X=0.17610000 Y=0.47221000 Z=0.34630000 -14: X=0.32390000 Y=0.02779000 Z=0.34630000 Al NPT= 781 R0=.000100000 RMT= 2.34 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000