P LATTICE,NONEQUIV.ATOMS 9 19 P212121 MODE OF CALC=RELA unit=bohr 9.103189 14.840019 21.285875 90.000000 90.000000 90.000000 ATOM -1: X=0.50734000 Y=0.06038000 Z=0.16958000 MULT= 4 ISPLIT=15 -1: X=0.99266000 Y=0.93962000 Z=0.66958000 -1: X=0.00734000 Y=0.43962000 Z=0.83042000 -1: X=0.49266000 Y=0.56038000 Z=0.33042000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01390000 Y=0.33850000 Z=0.16052000 MULT= 4 ISPLIT=15 -2: X=0.48610000 Y=0.66150000 Z=0.66052000 -2: X=0.51390000 Y=0.16150000 Z=0.83948000 -2: X=0.98610000 Y=0.83850000 Z=0.33948000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -3: X=0.01630000 Y=0.20690000 Z=0.41701000 MULT= 4 ISPLIT=15 -3: X=0.48370000 Y=0.79310000 Z=0.91701000 -3: X=0.51630000 Y=0.29310000 Z=0.58299000 -3: X=0.98370000 Y=0.70690000 Z=0.08299000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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=0.52390000 Y=0.46710000 Z=0.04127000 MULT= 4 ISPLIT=15 -4: X=0.97610000 Y=0.53290000 Z=0.54127000 -4: X=0.02390000 Y=0.03290000 Z=0.95873000 -4: X=0.47610000 Y=0.96710000 Z=0.45873000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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=0.04630000 Y=0.15790000 Z=0.07960000 MULT= 4 ISPLIT=15 -5: X=0.45370000 Y=0.84210000 Z=0.57960000 -5: X=0.54630000 Y=0.34210000 Z=0.92040000 -5: X=0.95370000 Y=0.65790000 Z=0.42040000 N NPT= 781 R0=.000100000 RMT= 2.00000 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=0.16640000 Y=0.29350000 Z=0.29490000 MULT= 4 ISPLIT=15 -6: X=0.33360000 Y=0.70650000 Z=0.79490000 -6: X=0.66640000 Y=0.20650000 Z=0.70510000 -6: X=0.83360000 Y=0.79350000 Z=0.20510000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -7: X=0.18470000 Y=0.51880000 Z=0.09310000 MULT= 4 ISPLIT=15 -7: X=0.31530000 Y=0.48120000 Z=0.59310000 -7: X=0.68470000 Y=0.98120000 Z=0.90690000 -7: X=0.81530000 Y=0.01880000 Z=0.40690000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -8: X=0.29600000 Y=0.14940000 Z=0.51060000 MULT= 4 ISPLIT=15 -8: X=0.20400000 Y=0.85060000 Z=0.01060000 -8: X=0.79600000 Y=0.35060000 Z=0.48940000 -8: X=0.70400000 Y=0.64940000 Z=0.98940000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -9: X=0.67050000 Y=0.38960000 Z=0.16780000 MULT= 4 ISPLIT=15 -9: X=0.82950000 Y=0.61040000 Z=0.66780000 -9: X=0.17050000 Y=0.11040000 Z=0.83220000 -9: X=0.32950000 Y=0.88960000 Z=0.33220000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000