P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 14.481916 24.045253 33.584969 90.000000 90.000000 90.000000 ATOM -1: X=0.01930000 Y=0.00100000 Z=0.15240000 MULT= 4 ISPLIT= 8 -1: X=0.48070000 Y=0.99900000 Z=0.65240000 -1: X=0.51930000 Y=0.49900000 Z=0.84760000 -1: X=0.98070000 Y=0.50100000 Z=0.34760000 Mg NPT= 781 R0=.000100000 RMT= 2.28 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23496000 Y=0.55013000 Z=0.17762000 MULT= 4 ISPLIT= 8 -2: X=0.26504000 Y=0.44987000 Z=0.67762000 -2: X=0.73496000 Y=0.94987000 Z=0.82238000 -2: X=0.76504000 Y=0.05013000 Z=0.32238000 Ge NPT= 781 R0=.000050000 RMT= 2.15 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26007000 Y=0.43998000 Z=0.01695000 MULT= 4 ISPLIT= 8 -3: X=0.23993000 Y=0.56002000 Z=0.51695000 -3: X=0.76007000 Y=0.06002000 Z=0.98305000 -3: X=0.73993000 Y=0.93998000 Z=0.48305000 Ge NPT= 781 R0=.000050000 RMT= 2.15 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.48320000 Y=0.47450000 Z=0.34667000 MULT= 4 ISPLIT= 8 -4: X=0.01680000 Y=0.52550000 Z=0.84667000 -4: X=0.98320000 Y=0.02550000 Z=0.65333000 -4: X=0.51680000 Y=0.97450000 Z=0.15333000 Ge NPT= 781 R0=.000050000 RMT= 2.15 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00894000 Y=0.12125000 Z=0.26772000 MULT= 4 ISPLIT= 8 -5: X=0.49106000 Y=0.87875000 Z=0.76772000 -5: X=0.50894000 Y=0.37875000 Z=0.73228000 -5: X=0.99106000 Y=0.62125000 Z=0.23228000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -6: X=0.01543000 Y=0.12069000 Z=0.03533000 MULT= 4 ISPLIT= 8 -6: X=0.48457000 Y=0.87931000 Z=0.53533000 -6: X=0.51543000 Y=0.37931000 Z=0.96467000 -6: X=0.98457000 Y=0.62069000 Z=0.46467000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -7: X=0.23649000 Y=0.37192000 Z=0.34350000 MULT= 4 ISPLIT= 8 -7: X=0.26351000 Y=0.62808000 Z=0.84350000 -7: X=0.73649000 Y=0.12808000 Z=0.65650000 -7: X=0.76351000 Y=0.87192000 Z=0.15650000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -8: X=0.22850000 Y=0.13129000 Z=0.65007000 MULT= 4 ISPLIT= 8 -8: X=0.27150000 Y=0.86871000 Z=0.15007000 -8: X=0.72850000 Y=0.36871000 Z=0.34993000 -8: X=0.77150000 Y=0.63129000 Z=0.84993000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -9: X=0.22103000 Y=0.36942000 Z=0.14022000 MULT= 4 ISPLIT= 8 -9: X=0.27897000 Y=0.63058000 Z=0.64022000 -9: X=0.72103000 Y=0.13058000 Z=0.85978000 -9: X=0.77897000 Y=0.86942000 Z=0.35978000 Se NPT= 781 R0=.000050000 RMT= 2.15 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 -10: X=0.26593000 Y=0.62037000 Z=0.05300000 MULT= 4 ISPLIT= 8 -10: X=0.23407000 Y=0.37963000 Z=0.55300000 -10: X=0.76593000 Y=0.87963000 Z=0.94700000 -10: X=0.73407000 Y=0.12037000 Z=0.44700000 Se NPT= 781 R0=.000050000 RMT= 2.15 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=0.49622000 Y=0.08727000 Z=0.26222000 MULT= 4 ISPLIT= 8 -11: X=0.00378000 Y=0.91273000 Z=0.76222000 -11: X=0.99622000 Y=0.41273000 Z=0.73778000 -11: X=0.50378000 Y=0.58727000 Z=0.23778000 Se NPT= 781 R0=.000050000 RMT= 2.15 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=0.50001000 Y=0.09727000 Z=0.05026000 MULT= 4 ISPLIT= 8 -12: X=0.99999000 Y=0.90273000 Z=0.55026000 -12: X=0.00001000 Y=0.40273000 Z=0.94974000 -12: X=0.49999000 Y=0.59727000 Z=0.44974000 Se NPT= 781 R0=.000050000 RMT= 2.15 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=0.24417000 Y=0.12609000 Z=0.44615000 MULT= 4 ISPLIT= 8 -13: X=0.25583000 Y=0.87391000 Z=0.94615000 -13: X=0.74417000 Y=0.37391000 Z=0.55385000 -13: X=0.75583000 Y=0.62609000 Z=0.05385000 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 -14: X=0.73059000 Y=0.31255000 Z=0.15169000 MULT= 4 ISPLIT= 8 -14: X=0.76941000 Y=0.68745000 Z=0.65169000 -14: X=0.23059000 Y=0.18745000 Z=0.84831000 -14: X=0.26941000 Y=0.81255000 Z=0.34831000 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