P LATTICE,NONEQUIV.ATOMS 12 19 P212121 MODE OF CALC=RELA unit=bohr 13.985863 14.021768 18.781988 90.000000 90.000000 90.000000 ATOM -1: X=0.39500000 Y=0.17350000 Z=0.01060000 MULT= 4 ISPLIT= 8 -1: X=0.10500000 Y=0.82650000 Z=0.51060000 -1: X=0.89500000 Y=0.32650000 Z=0.98940000 -1: X=0.60500000 Y=0.67350000 Z=0.48940000 Ca NPT= 781 R0=.000050000 RMT= 2.21 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.43300000 Y=0.14650000 Z=0.49410000 MULT= 4 ISPLIT= 8 -2: X=0.06700000 Y=0.85350000 Z=0.99410000 -2: X=0.93300000 Y=0.35350000 Z=0.50590000 -2: X=0.56700000 Y=0.64650000 Z=0.00590000 Na NPT= 781 R0=.000100000 RMT= 2.18 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 -3: X=0.25940000 Y=0.51320000 Z=0.25070000 MULT= 4 ISPLIT= 8 -3: X=0.24060000 Y=0.48680000 Z=0.75070000 -3: X=0.75940000 Y=0.98680000 Z=0.74930000 -3: X=0.74060000 Y=0.01320000 Z=0.24930000 Si NPT= 781 R0=.000100000 RMT= 1.35 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.10800000 Y=0.15080000 Z=0.27350000 MULT= 4 ISPLIT= 8 -4: X=0.39200000 Y=0.84920000 Z=0.77350000 -4: X=0.60800000 Y=0.34920000 Z=0.72650000 -4: X=0.89200000 Y=0.65080000 Z=0.22650000 Si NPT= 781 R0=.000100000 RMT= 1.35 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.60910000 Y=0.37320000 Z=0.21740000 MULT= 4 ISPLIT= 8 -5: X=0.89090000 Y=0.62680000 Z=0.71740000 -5: X=0.10910000 Y=0.12680000 Z=0.78260000 -5: X=0.39090000 Y=0.87320000 Z=0.28260000 Be NPT= 781 R0=.000100000 RMT= 1.33 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24210000 Y=0.00370000 Z=0.33770000 MULT= 4 ISPLIT= 8 -6: X=0.25790000 Y=0.99630000 Z=0.83770000 -6: X=0.74210000 Y=0.49630000 Z=0.66230000 -6: X=0.75790000 Y=0.50370000 Z=0.16230000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.10520000 Y=0.16070000 Z=0.11710000 MULT= 4 ISPLIT= 8 -7: X=0.39480000 Y=0.83930000 Z=0.61710000 -7: X=0.60520000 Y=0.33930000 Z=0.88290000 -7: X=0.89480000 Y=0.66070000 Z=0.38290000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16180000 Y=0.34840000 Z=0.33810000 MULT= 4 ISPLIT= 8 -8: X=0.33820000 Y=0.65160000 Z=0.83810000 -8: X=0.66180000 Y=0.15160000 Z=0.66190000 -8: X=0.83820000 Y=0.84840000 Z=0.16190000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.66170000 Y=0.16920000 Z=0.15240000 MULT= 4 ISPLIT= 8 -9: X=0.83830000 Y=0.83080000 Z=0.65240000 -9: X=0.16170000 Y=0.33080000 Z=0.84760000 -9: X=0.33830000 Y=0.66920000 Z=0.34760000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.41300000 Y=0.42540000 Z=0.15740000 MULT= 4 ISPLIT= 8 -10: X=0.08700000 Y=0.57460000 Z=0.65740000 -10: X=0.91300000 Y=0.07460000 Z=0.84260000 -10: X=0.58700000 Y=0.92540000 Z=0.34260000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.09130000 Y=0.60000000 Z=0.16270000 MULT= 4 ISPLIT= 8 -11: X=0.40870000 Y=0.40000000 Z=0.66270000 -11: X=0.59130000 Y=0.90000000 Z=0.83730000 -11: X=0.90870000 Y=0.10000000 Z=0.33730000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.10210000 Y=0.13150000 Z=0.62470000 MULT= 4 ISPLIT= 8 -12: X=0.39790000 Y=0.86850000 Z=0.12470000 -12: X=0.60210000 Y=0.36850000 Z=0.37530000 -12: X=0.89790000 Y=0.63150000 Z=0.87530000 F NPT= 781 R0=.000100000 RMT= 1.62 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000