P LATTICE,NONEQUIV.ATOMS 12 100 P4bm MODE OF CALC=RELA unit=bohr 16.516962 16.516962 15.374812 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.78400000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.78400000 Nb NPT= 781 R0=.000010000 RMT= 1.73 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=0.00000000 Y=0.00000000 Z=0.28060000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.28060000 Nb NPT= 781 R0=.000010000 RMT= 1.73 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=0.67740000 Y=0.17740000 Z=0.00810000 MULT= 4 ISPLIT= 8 -3: X=0.82260000 Y=0.67740000 Z=0.00810000 -3: X=0.32260000 Y=0.82260000 Z=0.00810000 -3: X=0.17740000 Y=0.32260000 Z=0.00810000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.12420000 Y=0.62420000 Z=0.69850000 MULT= 4 ISPLIT= 8 -4: X=0.37580000 Y=0.12420000 Z=0.69850000 -4: X=0.87580000 Y=0.37580000 Z=0.69850000 -4: X=0.62420000 Y=0.87580000 Z=0.69850000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.12400000 Y=0.62400000 Z=0.30620000 MULT= 4 ISPLIT= 8 -5: X=0.37600000 Y=0.12400000 Z=0.30620000 -5: X=0.87600000 Y=0.37600000 Z=0.30620000 -5: X=0.62400000 Y=0.87600000 Z=0.30620000 Si NPT= 781 R0=.000100000 RMT= 1.38 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.21180000 Y=0.07490000 Z=0.76700000 MULT= 8 ISPLIT= 8 -6: X=0.92510000 Y=0.21180000 Z=0.76700000 -6: X=0.28820000 Y=0.57490000 Z=0.76700000 -6: X=0.78820000 Y=0.92510000 Z=0.76700000 -6: X=0.42510000 Y=0.28820000 Z=0.76700000 -6: X=0.07490000 Y=0.78820000 Z=0.76700000 -6: X=0.71180000 Y=0.42510000 Z=0.76700000 -6: X=0.57490000 Y=0.71180000 Z=0.76700000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -7: X=0.21080000 Y=0.07810000 Z=0.23460000 MULT= 8 ISPLIT= 8 -7: X=0.92190000 Y=0.21080000 Z=0.23460000 -7: X=0.28920000 Y=0.57810000 Z=0.23460000 -7: X=0.78920000 Y=0.92190000 Z=0.23460000 -7: X=0.42190000 Y=0.28920000 Z=0.23460000 -7: X=0.07810000 Y=0.78920000 Z=0.23460000 -7: X=0.71080000 Y=0.42190000 Z=0.23460000 -7: X=0.57810000 Y=0.71080000 Z=0.23460000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -8: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -9: X=0.00000000 Y=0.00000000 Z=0.49900000 MULT= 2 ISPLIT=-2 -9: X=0.50000000 Y=0.50000000 Z=0.49900000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -10: X=0.12000000 Y=0.62000000 Z=0.50320000 MULT= 4 ISPLIT= 8 -10: X=0.38000000 Y=0.12000000 Z=0.50320000 -10: X=0.88000000 Y=0.38000000 Z=0.50320000 -10: X=0.62000000 Y=0.88000000 Z=0.50320000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -11: X=0.50000000 Y=0.00000000 Z=0.77200000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.50000000 Z=0.77200000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.50000000 Y=0.00000000 Z=0.23720000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.50000000 Z=0.23720000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000