P LATTICE,NONEQUIV.ATOMS 18 19 P212121 MODE OF CALC=RELA unit=bohr 11.009544 20.203062 29.959718 90.000000 90.000000 90.000000 ATOM -1: X=0.03030000 Y=0.50890000 Z=0.18028000 MULT= 4 ISPLIT= 8 -1: X=0.46970000 Y=0.49110000 Z=0.68028000 -1: X=0.53030000 Y=0.99110000 Z=0.81972000 -1: X=0.96970000 Y=0.00890000 Z=0.31972000 Ca NPT= 781 R0=.000050000 RMT= 2.24 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=0.26170000 Y=0.26414000 Z=0.33206000 MULT= 4 ISPLIT= 8 -2: X=0.23830000 Y=0.73586000 Z=0.83206000 -2: X=0.76170000 Y=0.23586000 Z=0.66794000 -2: X=0.73830000 Y=0.76414000 Z=0.16794000 Ca NPT= 781 R0=.000050000 RMT= 2.24 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 -3: X=0.29280000 Y=0.24200000 Z=0.56052000 MULT= 4 ISPLIT= 8 -3: X=0.20720000 Y=0.75800000 Z=0.06052000 -3: X=0.79280000 Y=0.25800000 Z=0.43948000 -3: X=0.70720000 Y=0.74200000 Z=0.93948000 Ca NPT= 781 R0=.000050000 RMT= 2.24 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 -4: X=0.46250000 Y=0.02790000 Z=0.20437000 MULT= 4 ISPLIT= 8 -4: X=0.03750000 Y=0.97210000 Z=0.70437000 -4: X=0.96250000 Y=0.47210000 Z=0.79563000 -4: X=0.53750000 Y=0.52790000 Z=0.29563000 Ca NPT= 781 R0=.000050000 RMT= 2.24 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 -5: X=0.50100000 Y=0.49090000 Z=0.07240000 MULT= 4 ISPLIT= 8 -5: X=0.99900000 Y=0.50910000 Z=0.57240000 -5: X=0.00100000 Y=0.00910000 Z=0.92760000 -5: X=0.49900000 Y=0.99090000 Z=0.42760000 Ca NPT= 781 R0=.000050000 RMT= 2.24 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 -6: X=0.77630000 Y=0.23290000 Z=0.05905000 MULT= 4 ISPLIT= 8 -6: X=0.72370000 Y=0.76710000 Z=0.55905000 -6: X=0.27630000 Y=0.26710000 Z=0.94095000 -6: X=0.22370000 Y=0.73290000 Z=0.44095000 Ca NPT= 781 R0=.000050000 RMT= 2.24 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 -7: X=0.00740000 Y=0.01830000 Z=0.13103000 MULT= 4 ISPLIT= 8 -7: X=0.49260000 Y=0.98170000 Z=0.63103000 -7: X=0.50740000 Y=0.48170000 Z=0.86897000 -7: X=0.99260000 Y=0.51830000 Z=0.36897000 Al NPT= 781 R0=.000100000 RMT= 1.75 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=0.23730000 Y=0.24380000 Z=0.12870000 MULT= 4 ISPLIT= 8 -8: X=0.26270000 Y=0.75620000 Z=0.62870000 -8: X=0.73730000 Y=0.25620000 Z=0.87130000 -8: X=0.76270000 Y=0.74380000 Z=0.37130000 Al NPT= 781 R0=.000100000 RMT= 1.75 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=0.24490000 Y=0.75110000 Z=0.24846000 MULT= 4 ISPLIT= 8 -9: X=0.25510000 Y=0.24890000 Z=0.74846000 -9: X=0.74490000 Y=0.74890000 Z=0.75154000 -9: X=0.75510000 Y=0.25110000 Z=0.25154000 Al NPT= 781 R0=.000100000 RMT= 1.75 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=0.48790000 Y=0.00910000 Z=0.00639000 MULT= 4 ISPLIT= 8 -10: X=0.01210000 Y=0.99090000 Z=0.50639000 -10: X=0.98790000 Y=0.49090000 Z=0.99361000 -10: X=0.51210000 Y=0.50910000 Z=0.49361000 Al NPT= 781 R0=.000100000 RMT= 1.75 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=0.02080000 Y=0.16600000 Z=0.20350000 MULT= 4 ISPLIT= 8 -11: X=0.47920000 Y=0.83400000 Z=0.70350000 -11: X=0.52080000 Y=0.33400000 Z=0.79650000 -11: X=0.97920000 Y=0.66600000 Z=0.29650000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.11920000 Y=0.37260000 Z=0.06530000 MULT= 4 ISPLIT= 8 -12: X=0.38080000 Y=0.62740000 Z=0.56530000 -12: X=0.61920000 Y=0.12740000 Z=0.93470000 -12: X=0.88080000 Y=0.87260000 Z=0.43470000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.13240000 Y=0.12700000 Z=0.44320000 MULT= 4 ISPLIT= 8 -13: X=0.36760000 Y=0.87300000 Z=0.94320000 -13: X=0.63240000 Y=0.37300000 Z=0.55680000 -13: X=0.86760000 Y=0.62700000 Z=0.05680000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.22630000 Y=0.09490000 Z=0.05580000 MULT= 4 ISPLIT= 8 -14: X=0.27370000 Y=0.90510000 Z=0.55580000 -14: X=0.72630000 Y=0.40510000 Z=0.94420000 -14: X=0.77370000 Y=0.59490000 Z=0.44420000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.27970000 Y=0.47370000 Z=0.41180000 MULT= 4 ISPLIT= 8 -15: X=0.22030000 Y=0.52630000 Z=0.91180000 -15: X=0.77970000 Y=0.02630000 Z=0.58820000 -15: X=0.72030000 Y=0.97370000 Z=0.08820000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.37210000 Y=0.11120000 Z=0.69070000 MULT= 4 ISPLIT= 8 -16: X=0.12790000 Y=0.88880000 Z=0.19070000 -16: X=0.87210000 Y=0.38880000 Z=0.30930000 -16: X=0.62790000 Y=0.61120000 Z=0.80930000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.52460000 Y=0.29200000 Z=0.17200000 MULT= 4 ISPLIT= 8 -17: X=0.97540000 Y=0.70800000 Z=0.67200000 -17: X=0.02460000 Y=0.20800000 Z=0.82800000 -17: X=0.47540000 Y=0.79200000 Z=0.32800000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.61660000 Y=0.13640000 Z=0.32760000 MULT= 4 ISPLIT= 8 -18: X=0.88340000 Y=0.86360000 Z=0.82760000 -18: X=0.11660000 Y=0.36360000 Z=0.67240000 -18: X=0.38340000 Y=0.63640000 Z=0.17240000 N NPT= 781 R0=.000100000 RMT= 1.66 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000