P LATTICE,NONEQUIV.ATOMS 24 19 P212121 MODE OF CALC=RELA unit=bohr 13.787442 19.454731 38.108217 90.000000 90.000000 90.000000 ATOM -1: X=0.25780000 Y=0.01510000 Z=0.39700000 MULT= 4 ISPLIT= 8 -1: X=0.24220000 Y=0.98490000 Z=0.89700000 -1: X=0.75780000 Y=0.48490000 Z=0.60300000 -1: X=0.74220000 Y=0.51510000 Z=0.10300000 Nb NPT= 781 R0=.000010000 RMT= 1.85 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23670000 Y=0.01870000 Z=0.07590000 MULT= 4 ISPLIT= 8 -2: X=0.26330000 Y=0.98130000 Z=0.57590000 -2: X=0.73670000 Y=0.48130000 Z=0.92410000 -2: X=0.76330000 Y=0.51870000 Z=0.42410000 Nb NPT= 781 R0=.000010000 RMT= 1.85 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.48640000 Y=0.26550000 Z=0.49980000 MULT= 4 ISPLIT= 8 -3: X=0.01360000 Y=0.73450000 Z=0.99980000 -3: X=0.98640000 Y=0.23450000 Z=0.50020000 -3: X=0.51360000 Y=0.76550000 Z=0.00020000 Nb NPT= 781 R0=.000010000 RMT= 1.85 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23990000 Y=0.38440000 Z=0.34630000 MULT= 4 ISPLIT= 8 -4: X=0.26010000 Y=0.61560000 Z=0.84630000 -4: X=0.73990000 Y=0.11560000 Z=0.65370000 -4: X=0.76010000 Y=0.88440000 Z=0.15370000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.22340000 Y=0.38510000 Z=0.01690000 MULT= 4 ISPLIT= 8 -5: X=0.27660000 Y=0.61490000 Z=0.51690000 -5: X=0.72340000 Y=0.11490000 Z=0.98310000 -5: X=0.77660000 Y=0.88510000 Z=0.48310000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25910000 Y=0.68390000 Z=0.16860000 MULT= 4 ISPLIT= 8 -6: X=0.24090000 Y=0.31610000 Z=0.66860000 -6: X=0.75910000 Y=0.81610000 Z=0.83140000 -6: X=0.74090000 Y=0.18390000 Z=0.33140000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.52130000 Y=0.24710000 Z=0.15010000 MULT= 4 ISPLIT= 8 -7: X=0.97870000 Y=0.75290000 Z=0.65010000 -7: X=0.02130000 Y=0.25290000 Z=0.84990000 -7: X=0.47870000 Y=0.74710000 Z=0.34990000 Si NPT= 781 R0=.000100000 RMT= 1.27 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=0.23450000 Y=0.12080000 Z=0.23030000 MULT= 4 ISPLIT= 8 -8: X=0.26550000 Y=0.87920000 Z=0.73030000 -8: X=0.73450000 Y=0.37920000 Z=0.76970000 -8: X=0.76550000 Y=0.62080000 Z=0.26970000 Si NPT= 781 R0=.000100000 RMT= 1.27 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=0.06610000 Y=0.72940000 Z=0.35070000 MULT= 4 ISPLIT= 8 -9: X=0.43390000 Y=0.27060000 Z=0.85070000 -9: X=0.56610000 Y=0.77060000 Z=0.64930000 -9: X=0.93390000 Y=0.22940000 Z=0.14930000 Si NPT= 781 R0=.000100000 RMT= 1.27 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 -10: X=0.23600000 Y=0.31740000 Z=0.50140000 MULT= 4 ISPLIT= 8 -10: X=0.26400000 Y=0.68260000 Z=0.00140000 -10: X=0.73600000 Y=0.18260000 Z=0.49860000 -10: X=0.76400000 Y=0.81740000 Z=0.99860000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.24300000 Y=0.00130000 Z=0.17870000 MULT= 4 ISPLIT= 8 -11: X=0.25700000 Y=0.99870000 Z=0.67870000 -11: X=0.74300000 Y=0.49870000 Z=0.82130000 -11: X=0.75700000 Y=0.50130000 Z=0.32130000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.73600000 Y=0.43270000 Z=0.01450000 MULT= 4 ISPLIT= 8 -12: X=0.76400000 Y=0.56730000 Z=0.51450000 -12: X=0.23600000 Y=0.06730000 Z=0.98550000 -12: X=0.26400000 Y=0.93270000 Z=0.48550000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -13: X=0.23800000 Y=0.09080000 Z=0.30770000 MULT= 4 ISPLIT= 8 -13: X=0.26200000 Y=0.90920000 Z=0.80770000 -13: X=0.73800000 Y=0.40920000 Z=0.69230000 -13: X=0.76200000 Y=0.59080000 Z=0.19230000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -14: X=0.42600000 Y=0.14420000 Z=0.42240000 MULT= 4 ISPLIT= 8 -14: X=0.07400000 Y=0.85580000 Z=0.92240000 -14: X=0.92600000 Y=0.35580000 Z=0.57760000 -14: X=0.57400000 Y=0.64420000 Z=0.07760000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -15: X=0.42700000 Y=0.12210000 Z=0.56850000 MULT= 4 ISPLIT= 8 -15: X=0.07300000 Y=0.87790000 Z=0.06850000 -15: X=0.92700000 Y=0.37790000 Z=0.43150000 -15: X=0.57300000 Y=0.62210000 Z=0.93150000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -16: X=0.05500000 Y=0.10040000 Z=0.56320000 MULT= 4 ISPLIT= 8 -16: X=0.44500000 Y=0.89960000 Z=0.06320000 -16: X=0.55500000 Y=0.39960000 Z=0.43680000 -16: X=0.94500000 Y=0.60040000 Z=0.93680000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -17: X=0.06600000 Y=0.87930000 Z=0.36830000 MULT= 4 ISPLIT= 8 -17: X=0.43400000 Y=0.12070000 Z=0.86830000 -17: X=0.56600000 Y=0.62070000 Z=0.63170000 -17: X=0.93400000 Y=0.37930000 Z=0.13170000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -18: X=0.54400000 Y=0.39620000 Z=0.13380000 MULT= 4 ISPLIT= 8 -18: X=0.95600000 Y=0.60380000 Z=0.63380000 -18: X=0.04400000 Y=0.10380000 Z=0.86620000 -18: X=0.45600000 Y=0.89620000 Z=0.36620000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -19: X=0.04400000 Y=0.20350000 Z=0.21900000 MULT= 4 ISPLIT= 8 -19: X=0.45600000 Y=0.79650000 Z=0.71900000 -19: X=0.54400000 Y=0.29650000 Z=0.78100000 -19: X=0.95600000 Y=0.70350000 Z=0.28100000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -20: X=0.05400000 Y=0.12040000 Z=0.42750000 MULT= 4 ISPLIT= 8 -20: X=0.44600000 Y=0.87960000 Z=0.92750000 -20: X=0.55400000 Y=0.37960000 Z=0.57250000 -20: X=0.94600000 Y=0.62040000 Z=0.07250000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -21: X=0.40300000 Y=0.22340000 Z=0.21920000 MULT= 4 ISPLIT= 8 -21: X=0.09700000 Y=0.77660000 Z=0.71920000 -21: X=0.90300000 Y=0.27660000 Z=0.78080000 -21: X=0.59700000 Y=0.72340000 Z=0.28080000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -22: X=0.02200000 Y=0.16910000 Z=0.09180000 MULT= 4 ISPLIT= 8 -22: X=0.47800000 Y=0.83090000 Z=0.59180000 -22: X=0.52200000 Y=0.33090000 Z=0.90820000 -22: X=0.97800000 Y=0.66910000 Z=0.40820000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -23: X=0.42000000 Y=0.16930000 Z=0.09200000 MULT= 4 ISPLIT= 8 -23: X=0.08000000 Y=0.83070000 Z=0.59200000 -23: X=0.92000000 Y=0.33070000 Z=0.90800000 -23: X=0.58000000 Y=0.66930000 Z=0.40800000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -24: X=0.72100000 Y=0.17930000 Z=0.16470000 MULT= 4 ISPLIT= 8 -24: X=0.77900000 Y=0.82070000 Z=0.66470000 -24: X=0.22100000 Y=0.32070000 Z=0.83530000 -24: X=0.27900000 Y=0.67930000 Z=0.33530000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000