R LATTICE,NONEQUIV.ATOMS 9 155 R32 MODE OF CALC=RELA unit=bohr 27.561656 27.561656 34.020736 90.000000 90.000000120.000000 ATOM -1: X=0.15800000 Y=0.33400000 Z=0.75400000 MULT= 6 ISPLIT= 8 -1: X=0.33400000 Y=0.75400000 Z=0.15800000 -1: X=0.84200000 Y=0.24600000 Z=0.66600000 -1: X=0.75400000 Y=0.15800000 Z=0.33400000 -1: X=0.24600000 Y=0.66600000 Z=0.84200000 -1: X=0.66600000 Y=0.84200000 Z=0.24600000 Ga NPT= 781 R0=.000050000 RMT= 2.37 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33800000 Y=0.37800000 Z=0.07300000 MULT= 6 ISPLIT= 8 -2: X=0.37800000 Y=0.07300000 Z=0.33800000 -2: X=0.66200000 Y=0.92700000 Z=0.62200000 -2: X=0.07300000 Y=0.33800000 Z=0.37800000 -2: X=0.92700000 Y=0.62200000 Z=0.66200000 -2: X=0.62200000 Y=0.66200000 Z=0.92700000 Ga NPT= 781 R0=.000050000 RMT= 2.37 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24400000 Y=0.75600000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.75600000 Y=0.50000000 Z=0.24400000 -3: X=0.50000000 Y=0.24400000 Z=0.75600000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.43000000 Y=0.82900000 Z=0.93000000 MULT= 6 ISPLIT= 8 -5: X=0.82900000 Y=0.93000000 Z=0.43000000 -5: X=0.57000000 Y=0.07000000 Z=0.17100000 -5: X=0.93000000 Y=0.43000000 Z=0.82900000 -5: X=0.07000000 Y=0.17100000 Z=0.57000000 -5: X=0.17100000 Y=0.57000000 Z=0.07000000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25000000 Y=0.18400000 Z=0.93200000 MULT= 6 ISPLIT= 8 -6: X=0.18400000 Y=0.93200000 Z=0.25000000 -6: X=0.75000000 Y=0.06800000 Z=0.81600000 -6: X=0.93200000 Y=0.25000000 Z=0.18400000 -6: X=0.06800000 Y=0.81600000 Z=0.75000000 -6: X=0.81600000 Y=0.75000000 Z=0.06800000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.57800000 Y=0.42200000 Z=0.00000000 MULT= 3 ISPLIT= 8 -7: X=0.42200000 Y=0.00000000 Z=0.57800000 -7: X=0.00000000 Y=0.57800000 Z=0.42200000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.67200000 Y=0.32800000 Z=0.50000000 MULT= 3 ISPLIT= 8 -8: X=0.32800000 Y=0.50000000 Z=0.67200000 -8: X=0.50000000 Y=0.67200000 Z=0.32800000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.32900000 Y=0.32900000 Z=0.32900000 MULT= 2 ISPLIT= 4 -9: X=0.67100000 Y=0.67100000 Z=0.67100000 Te NPT= 781 R0=.000010000 RMT= 2.49 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000