P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 15.371977 24.782813 35.576551 90.000000 90.000000 90.000000 ATOM -1: X=0.01180000 Y=0.00020000 Z=0.15430000 MULT= 4 ISPLIT= 8 -1: X=0.48820000 Y=0.99980000 Z=0.65430000 -1: X=0.51180000 Y=0.49980000 Z=0.84570000 -1: X=0.98820000 Y=0.50020000 Z=0.34570000 Zn NPT= 781 R0=.000050000 RMT= 2.48 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24280000 Y=0.55582000 Z=0.17613000 MULT= 4 ISPLIT= 8 -2: X=0.25720000 Y=0.44418000 Z=0.67613000 -2: X=0.74280000 Y=0.94418000 Z=0.82387000 -2: X=0.75720000 Y=0.05582000 Z=0.32387000 Ge NPT= 781 R0=.000050000 RMT= 2.32 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=0.26340000 Y=0.43000000 Z=0.01705000 MULT= 4 ISPLIT= 8 -3: X=0.23660000 Y=0.57000000 Z=0.51705000 -3: X=0.76340000 Y=0.07000000 Z=0.98295000 -3: X=0.73660000 Y=0.93000000 Z=0.48295000 Ge NPT= 781 R0=.000050000 RMT= 2.32 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=0.49600000 Y=0.48593000 Z=0.34705000 MULT= 4 ISPLIT= 8 -4: X=0.00400000 Y=0.51407000 Z=0.84705000 -4: X=0.99600000 Y=0.01407000 Z=0.65295000 -4: X=0.50400000 Y=0.98593000 Z=0.15295000 Ge NPT= 781 R0=.000050000 RMT= 2.32 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=0.02010000 Y=0.12026000 Z=0.26804000 MULT= 4 ISPLIT= 8 -5: X=0.47990000 Y=0.87974000 Z=0.76804000 -5: X=0.52010000 Y=0.37974000 Z=0.73196000 -5: X=0.97990000 Y=0.62026000 Z=0.23196000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.02960000 Y=0.12450000 Z=0.04261000 MULT= 4 ISPLIT= 8 -6: X=0.47040000 Y=0.87550000 Z=0.54261000 -6: X=0.52960000 Y=0.37550000 Z=0.95739000 -6: X=0.97040000 Y=0.62450000 Z=0.45739000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.24020000 Y=0.37361000 Z=0.34266000 MULT= 4 ISPLIT= 8 -7: X=0.25980000 Y=0.62639000 Z=0.84266000 -7: X=0.74020000 Y=0.12639000 Z=0.65734000 -7: X=0.75980000 Y=0.87361000 Z=0.15734000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24340000 Y=0.13421000 Z=0.65182000 MULT= 4 ISPLIT= 8 -8: X=0.25660000 Y=0.86579000 Z=0.15182000 -8: X=0.74340000 Y=0.36579000 Z=0.34818000 -8: X=0.75660000 Y=0.63421000 Z=0.84818000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24570000 Y=0.36142000 Z=0.14733000 MULT= 4 ISPLIT= 8 -9: X=0.25430000 Y=0.63858000 Z=0.64733000 -9: X=0.74570000 Y=0.13858000 Z=0.85267000 -9: X=0.75430000 Y=0.86142000 Z=0.35267000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.26060000 Y=0.62456000 Z=0.04573000 MULT= 4 ISPLIT= 8 -10: X=0.23940000 Y=0.37544000 Z=0.54573000 -10: X=0.76060000 Y=0.87544000 Z=0.95427000 -10: X=0.73940000 Y=0.12456000 Z=0.45427000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.48660000 Y=0.10952000 Z=0.26214000 MULT= 4 ISPLIT= 8 -11: X=0.01340000 Y=0.89048000 Z=0.76214000 -11: X=0.98660000 Y=0.39048000 Z=0.73786000 -11: X=0.51340000 Y=0.60952000 Z=0.23786000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.49130000 Y=0.11586000 Z=0.04718000 MULT= 4 ISPLIT= 8 -12: X=0.00870000 Y=0.88414000 Z=0.54718000 -12: X=0.99130000 Y=0.38414000 Z=0.95282000 -12: X=0.50870000 Y=0.61586000 Z=0.45282000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.24740000 Y=0.11583000 Z=0.44976000 MULT= 4 ISPLIT= 8 -13: X=0.25260000 Y=0.88417000 Z=0.94976000 -13: X=0.74740000 Y=0.38417000 Z=0.55024000 -13: X=0.75260000 Y=0.61583000 Z=0.05024000 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=0.75330000 Y=0.31984000 Z=0.15128000 MULT= 4 ISPLIT= 8 -14: X=0.74670000 Y=0.68016000 Z=0.65128000 -14: X=0.25330000 Y=0.18016000 Z=0.84872000 -14: X=0.24670000 Y=0.81984000 Z=0.34872000 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