B LATTICE,NONEQUIV.ATOMS 8 88 I41/a MODE OF CALC=RELA unit=bohr 24.494630 24.494630 20.189834 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.75000000 Z=0.87500000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08900000 Y=0.19610000 Z=0.52490000 MULT= 8 ISPLIT= 8 -2: X=0.91100000 Y=0.80390000 Z=0.47510000 -2: X=0.05390000 Y=0.83900000 Z=0.27490000 -2: X=0.44610000 Y=0.66100000 Z=0.22510000 -2: X=0.91100000 Y=0.30390000 Z=0.52490000 -2: X=0.08900000 Y=0.69610000 Z=0.47510000 -2: X=0.44610000 Y=0.16100000 Z=0.77490000 -2: X=0.05390000 Y=0.33900000 Z=0.72510000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.08740000 Y=0.00200000 Z=0.42650000 MULT= 8 ISPLIT= 8 -3: X=0.91260000 Y=0.99800000 Z=0.57350000 -3: X=0.24800000 Y=0.83740000 Z=0.17650000 -3: X=0.25200000 Y=0.66260000 Z=0.32350000 -3: X=0.91260000 Y=0.49800000 Z=0.42650000 -3: X=0.08740000 Y=0.50200000 Z=0.57350000 -3: X=0.25200000 Y=0.16260000 Z=0.67650000 -3: X=0.24800000 Y=0.33740000 Z=0.82350000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21790000 Y=0.03970000 Z=0.09980000 MULT= 8 ISPLIT= 8 -4: X=0.78210000 Y=0.96030000 Z=0.90020000 -4: X=0.21030000 Y=0.96790000 Z=0.84980000 -4: X=0.28970000 Y=0.53210000 Z=0.65020000 -4: X=0.78210000 Y=0.46030000 Z=0.09980000 -4: X=0.21790000 Y=0.53970000 Z=0.90020000 -4: X=0.28970000 Y=0.03210000 Z=0.34980000 -4: X=0.21030000 Y=0.46790000 Z=0.15020000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00950000 Y=0.03200000 Z=0.14450000 MULT= 8 ISPLIT= 8 -5: X=0.99050000 Y=0.96800000 Z=0.85550000 -5: X=0.21800000 Y=0.75950000 Z=0.89450000 -5: X=0.28200000 Y=0.74050000 Z=0.60550000 -5: X=0.99050000 Y=0.46800000 Z=0.14450000 -5: X=0.00950000 Y=0.53200000 Z=0.85550000 -5: X=0.28200000 Y=0.24050000 Z=0.39450000 -5: X=0.21800000 Y=0.25950000 Z=0.10550000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.42690000 Y=0.15660000 Z=0.14870000 MULT= 8 ISPLIT= 8 -6: X=0.57310000 Y=0.84340000 Z=0.85130000 -6: X=0.09340000 Y=0.17690000 Z=0.89870000 -6: X=0.40660000 Y=0.32310000 Z=0.60130000 -6: X=0.57310000 Y=0.34340000 Z=0.14870000 -6: X=0.42690000 Y=0.65660000 Z=0.85130000 -6: X=0.40660000 Y=0.82310000 Z=0.39870000 -6: X=0.09340000 Y=0.67690000 Z=0.10130000 Al NPT= 781 R0=.000100000 RMT= 2.19 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.13035000 Y=0.15699000 Z=0.28019000 MULT= 8 ISPLIT= 8 -7: X=0.86965000 Y=0.84301000 Z=0.71981000 -7: X=0.09301000 Y=0.88035000 Z=0.03019000 -7: X=0.40699000 Y=0.61965000 Z=0.46981000 -7: X=0.86965000 Y=0.34301000 Z=0.28019000 -7: X=0.13035000 Y=0.65699000 Z=0.71981000 -7: X=0.40699000 Y=0.11965000 Z=0.53019000 -7: X=0.09301000 Y=0.38035000 Z=0.96981000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.09969000 Y=0.53570000 Z=0.33170000 MULT= 8 ISPLIT= 8 -8: X=0.90031000 Y=0.46430000 Z=0.66830000 -8: X=0.71430000 Y=0.84969000 Z=0.08170000 -8: X=0.78570000 Y=0.65031000 Z=0.41830000 -8: X=0.90031000 Y=0.96430000 Z=0.33170000 -8: X=0.09969000 Y=0.03570000 Z=0.66830000 -8: X=0.78570000 Y=0.15031000 Z=0.58170000 -8: X=0.71430000 Y=0.34969000 Z=0.91830000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000