P LATTICE,NONEQUIV.ATOMS 13 19 P212121 MODE OF CALC=RELA unit=bohr 11.638823 19.473628 28.897692 90.000000 90.000000 90.000000 ATOM -1: X=0.04610000 Y=0.57350000 Z=0.14870000 MULT= 4 ISPLIT= 8 -1: X=0.45390000 Y=0.42650000 Z=0.64870000 -1: X=0.54610000 Y=0.92650000 Z=0.85130000 -1: X=0.95390000 Y=0.07350000 Z=0.35130000 N NPT= 781 R0=.000100000 RMT= 1.72 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 -2: X=0.07710000 Y=0.79880000 Z=0.43400000 MULT= 4 ISPLIT= 8 -2: X=0.42290000 Y=0.20120000 Z=0.93400000 -2: X=0.57710000 Y=0.70120000 Z=0.56600000 -2: X=0.92290000 Y=0.29880000 Z=0.06600000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09320000 Y=0.13680000 Z=0.51050000 MULT= 4 ISPLIT= 8 -3: X=0.40680000 Y=0.86320000 Z=0.01050000 -3: X=0.59320000 Y=0.36320000 Z=0.48950000 -3: X=0.90680000 Y=0.63680000 Z=0.98950000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14730000 Y=0.05630000 Z=0.06350000 MULT= 4 ISPLIT= 8 -4: X=0.35270000 Y=0.94370000 Z=0.56350000 -4: X=0.64730000 Y=0.44370000 Z=0.93650000 -4: X=0.85270000 Y=0.55630000 Z=0.43650000 N NPT= 781 R0=.000100000 RMT= 1.72 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 -5: X=0.15470000 Y=0.23630000 Z=0.21070000 MULT= 4 ISPLIT= 8 -5: X=0.34530000 Y=0.76370000 Z=0.71070000 -5: X=0.65470000 Y=0.26370000 Z=0.78930000 -5: X=0.84530000 Y=0.73630000 Z=0.28930000 N NPT= 781 R0=.000100000 RMT= 1.72 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 -6: X=0.16060000 Y=0.46330000 Z=0.31870000 MULT= 4 ISPLIT= 8 -6: X=0.33940000 Y=0.53670000 Z=0.81870000 -6: X=0.66060000 Y=0.03670000 Z=0.68130000 -6: X=0.83940000 Y=0.96330000 Z=0.18130000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.19390000 Y=0.13610000 Z=0.30670000 MULT= 4 ISPLIT= 8 -7: X=0.30610000 Y=0.86390000 Z=0.80670000 -7: X=0.69390000 Y=0.36390000 Z=0.69330000 -7: X=0.80610000 Y=0.63610000 Z=0.19330000 Si NPT= 781 R0=.000100000 RMT= 1.56 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 -8: X=0.30980000 Y=0.11930000 Z=0.14660000 MULT= 4 ISPLIT= 8 -8: X=0.19020000 Y=0.88070000 Z=0.64660000 -8: X=0.80980000 Y=0.38070000 Z=0.85340000 -8: X=0.69020000 Y=0.61930000 Z=0.35340000 Si NPT= 781 R0=.000100000 RMT= 1.56 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 -9: X=0.35400000 Y=0.21330000 Z=0.38620000 MULT= 4 ISPLIT= 8 -9: X=0.14600000 Y=0.78670000 Z=0.88620000 -9: X=0.85400000 Y=0.28670000 Z=0.61380000 -9: X=0.64600000 Y=0.71330000 Z=0.11380000 N NPT= 781 R0=.000100000 RMT= 1.72 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 -10: X=0.35640000 Y=0.01980000 Z=0.24440000 MULT= 4 ISPLIT= 8 -10: X=0.14360000 Y=0.98020000 Z=0.74440000 -10: X=0.85640000 Y=0.48020000 Z=0.75560000 -10: X=0.64360000 Y=0.51980000 Z=0.25560000 N NPT= 781 R0=.000100000 RMT= 1.72 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 -11: X=0.42390000 Y=0.47000000 Z=0.09740000 MULT= 4 ISPLIT= 8 -11: X=0.07610000 Y=0.53000000 Z=0.59740000 -11: X=0.92390000 Y=0.03000000 Z=0.90260000 -11: X=0.57610000 Y=0.97000000 Z=0.40260000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.55650000 Y=0.18030000 Z=0.10500000 MULT= 4 ISPLIT= 8 -12: X=0.94350000 Y=0.81970000 Z=0.60500000 -12: X=0.05650000 Y=0.31970000 Z=0.89500000 -12: X=0.44350000 Y=0.68030000 Z=0.39500000 N NPT= 781 R0=.000100000 RMT= 1.72 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=0.67410000 Y=0.25840000 Z=0.26970000 MULT= 4 ISPLIT= 8 -13: X=0.82590000 Y=0.74160000 Z=0.76970000 -13: X=0.17410000 Y=0.24160000 Z=0.73030000 -13: X=0.32590000 Y=0.75840000 Z=0.23030000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000