B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 21.705394 21.705394 30.566320 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25300000 Z=0.31400000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.74700000 Z=0.68600000 -1: X=0.74700000 Y=0.00000000 Z=0.31400000 -1: X=0.25300000 Y=0.00000000 Z=0.68600000 -1: X=0.00000000 Y=0.74700000 Z=0.31400000 -1: X=0.00000000 Y=0.25300000 Z=0.68600000 -1: X=0.25300000 Y=0.00000000 Z=0.31400000 -1: X=0.74700000 Y=0.00000000 Z=0.68600000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.34400000 Z=0.10200000 MULT= 8 ISPLIT= 8 -2: X=0.00000000 Y=0.65600000 Z=0.89800000 -2: X=0.65600000 Y=0.00000000 Z=0.10200000 -2: X=0.34400000 Y=0.00000000 Z=0.89800000 -2: X=0.00000000 Y=0.65600000 Z=0.10200000 -2: X=0.00000000 Y=0.34400000 Z=0.89800000 -2: X=0.34400000 Y=0.00000000 Z=0.10200000 -2: X=0.65600000 Y=0.00000000 Z=0.89800000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.33100000 Y=0.33100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.66900000 Y=0.66900000 Z=0.00000000 -3: X=0.66900000 Y=0.33100000 Z=0.00000000 -3: X=0.33100000 Y=0.66900000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16600000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.83400000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14700000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.85300000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.14700000 Z=0.00000000 -5: X=0.50000000 Y=0.85300000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.36 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.38700000 MULT= 2 ISPLIT=-2 -6: X=0.00000000 Y=0.00000000 Z=0.61300000 Si NPT= 781 R0=.000100000 RMT= 2.36 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 -7: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -7: X=0.00000000 Y=0.50000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 2.36 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.20600000 Y=0.20600000 Z=0.16900000 MULT= 8 ISPLIT= 8 -8: X=0.79400000 Y=0.79400000 Z=0.83100000 -8: X=0.79400000 Y=0.20600000 Z=0.16900000 -8: X=0.20600000 Y=0.79400000 Z=0.83100000 -8: X=0.79400000 Y=0.79400000 Z=0.16900000 -8: X=0.20600000 Y=0.20600000 Z=0.83100000 -8: X=0.20600000 Y=0.79400000 Z=0.16900000 -8: X=0.79400000 Y=0.20600000 Z=0.83100000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -9: X=0.12800000 Y=0.12800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.87200000 Y=0.87200000 Z=0.00000000 -9: X=0.87200000 Y=0.12800000 Z=0.00000000 -9: X=0.12800000 Y=0.87200000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000