P LATTICE,NONEQUIV.ATOMS 6 218 P-43n MODE OF CALC=RELA unit=bohr 24.609903 24.609903 24.609903 90.000000 90.000000 90.000000 ATOM -1: X=0.35370000 Y=0.35370000 Z=0.35370000 MULT= 8 ISPLIT= 4 -1: X=0.85370000 Y=0.14630000 Z=0.14630000 -1: X=0.35370000 Y=0.64630000 Z=0.64630000 -1: X=0.64630000 Y=0.64630000 Z=0.35370000 -1: X=0.14630000 Y=0.14630000 Z=0.85370000 -1: X=0.14630000 Y=0.85370000 Z=0.14630000 -1: X=0.64630000 Y=0.35370000 Z=0.64630000 -1: X=0.85370000 Y=0.85370000 Z=0.85370000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.09310000 Y=0.13290000 Z=0.35360000 MULT=24 ISPLIT= 8 -2: X=0.63290000 Y=0.40690000 Z=0.14640000 -2: X=0.09310000 Y=0.86710000 Z=0.64640000 -2: X=0.35360000 Y=0.09310000 Z=0.13290000 -2: X=0.90690000 Y=0.86710000 Z=0.35360000 -2: X=0.36710000 Y=0.40690000 Z=0.85360000 -2: X=0.59310000 Y=0.14640000 Z=0.36710000 -2: X=0.36710000 Y=0.59310000 Z=0.14640000 -2: X=0.90690000 Y=0.13290000 Z=0.64640000 -2: X=0.64640000 Y=0.90690000 Z=0.13290000 -2: X=0.63290000 Y=0.59310000 Z=0.85360000 -2: X=0.40690000 Y=0.85360000 Z=0.36710000 -2: X=0.35360000 Y=0.90690000 Z=0.86710000 -2: X=0.40690000 Y=0.14640000 Z=0.63290000 -2: X=0.64640000 Y=0.09310000 Z=0.86710000 -2: X=0.59310000 Y=0.85360000 Z=0.63290000 -2: X=0.14640000 Y=0.63290000 Z=0.40690000 -2: X=0.13290000 Y=0.35360000 Z=0.09310000 -2: X=0.85360000 Y=0.36710000 Z=0.40690000 -2: X=0.86710000 Y=0.64640000 Z=0.09310000 -2: X=0.14640000 Y=0.36710000 Z=0.59310000 -2: X=0.86710000 Y=0.35360000 Z=0.90690000 -2: X=0.85360000 Y=0.63290000 Z=0.59310000 -2: X=0.13290000 Y=0.64640000 Z=0.90690000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 3: X=0.50000000 Y=0.50000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.07 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=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -4: X=0.50000000 Y=0.25000000 Z=0.00000000 -4: X=0.75000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.75000000 Z=0.00000000 -4: X=0.00000000 Y=0.50000000 Z=0.25000000 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.07 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.10040000 Y=0.10040000 Z=0.10040000 MULT= 8 ISPLIT= 4 -5: X=0.60040000 Y=0.39960000 Z=0.39960000 -5: X=0.10040000 Y=0.89960000 Z=0.89960000 -5: X=0.89960000 Y=0.89960000 Z=0.10040000 -5: X=0.39960000 Y=0.39960000 Z=0.60040000 -5: X=0.39960000 Y=0.60040000 Z=0.39960000 -5: X=0.89960000 Y=0.10040000 Z=0.89960000 -5: X=0.60040000 Y=0.60040000 Z=0.60040000 P NPT= 781 R0=.000100000 RMT= 2.18 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -6: X=0.10000000 Y=0.39180000 Z=0.34540000 MULT=24 ISPLIT= 8 -6: X=0.89180000 Y=0.40000000 Z=0.15460000 -6: X=0.10000000 Y=0.60820000 Z=0.65460000 -6: X=0.34540000 Y=0.10000000 Z=0.39180000 -6: X=0.90000000 Y=0.60820000 Z=0.34540000 -6: X=0.10820000 Y=0.40000000 Z=0.84540000 -6: X=0.60000000 Y=0.15460000 Z=0.10820000 -6: X=0.10820000 Y=0.60000000 Z=0.15460000 -6: X=0.90000000 Y=0.39180000 Z=0.65460000 -6: X=0.65460000 Y=0.90000000 Z=0.39180000 -6: X=0.89180000 Y=0.60000000 Z=0.84540000 -6: X=0.40000000 Y=0.84540000 Z=0.10820000 -6: X=0.34540000 Y=0.90000000 Z=0.60820000 -6: X=0.40000000 Y=0.15460000 Z=0.89180000 -6: X=0.65460000 Y=0.10000000 Z=0.60820000 -6: X=0.60000000 Y=0.84540000 Z=0.89180000 -6: X=0.15460000 Y=0.89180000 Z=0.40000000 -6: X=0.39180000 Y=0.34540000 Z=0.10000000 -6: X=0.84540000 Y=0.10820000 Z=0.40000000 -6: X=0.60820000 Y=0.65460000 Z=0.10000000 -6: X=0.15460000 Y=0.10820000 Z=0.60000000 -6: X=0.60820000 Y=0.34540000 Z=0.90000000 -6: X=0.84540000 Y=0.89180000 Z=0.60000000 -6: X=0.39180000 Y=0.65460000 Z=0.90000000 P NPT= 781 R0=.000100000 RMT= 2.18 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000