F LATTICE,NONEQUIV.ATOMS 5 227 Fd-3m MODE OF CALC=RELA unit=bohr 21.847124 21.847124 21.847124 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT=15 -1: X=0.87500000 Y=0.87500000 Z=0.87500000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 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=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.25000000 Z=0.25000000 -2: X=0.25000000 Y=0.25000000 Z=0.00000000 -2: X=0.25000000 Y=0.00000000 Z=0.25000000 Be NPT= 781 R0=.000100000 RMT= 2.00000 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT=15 -3: X=0.50000000 Y=0.75000000 Z=0.75000000 -3: X=0.75000000 Y=0.75000000 Z=0.50000000 -3: X=0.75000000 Y=0.50000000 Z=0.75000000 Be NPT= 781 R0=.000100000 RMT= 2.00000 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.48940000 Y=0.12500000 Z=0.12500000 MULT=12 ISPLIT=15 -4: X=0.51060000 Y=0.87500000 Z=0.87500000 -4: X=0.87500000 Y=0.73940000 Z=0.37500000 -4: X=0.12500000 Y=0.76060000 Z=0.12500000 -4: X=0.12500000 Y=0.48940000 Z=0.12500000 -4: X=0.87500000 Y=0.51060000 Z=0.87500000 -4: X=0.76060000 Y=0.12500000 Z=0.12500000 -4: X=0.73940000 Y=0.37500000 Z=0.87500000 -4: X=0.37500000 Y=0.87500000 Z=0.73940000 -4: X=0.12500000 Y=0.12500000 Z=0.76060000 -4: X=0.12500000 Y=0.12500000 Z=0.48940000 -4: X=0.87500000 Y=0.87500000 Z=0.51060000 Be NPT= 781 R0=.000100000 RMT= 2.00000 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05980000 Y=0.05980000 Z=0.32350000 MULT=24 ISPLIT=15 -5: X=0.94020000 Y=0.94020000 Z=0.67650000 -5: X=0.94020000 Y=0.30980000 Z=0.57350000 -5: X=0.05980000 Y=0.19020000 Z=0.92650000 -5: X=0.32350000 Y=0.05980000 Z=0.05980000 -5: X=0.67650000 Y=0.94020000 Z=0.94020000 -5: X=0.19020000 Y=0.19020000 Z=0.32350000 -5: X=0.30980000 Y=0.30980000 Z=0.67650000 -5: X=0.94020000 Y=0.57350000 Z=0.30980000 -5: X=0.05980000 Y=0.92650000 Z=0.19020000 -5: X=0.30980000 Y=0.94020000 Z=0.57350000 -5: X=0.19020000 Y=0.05980000 Z=0.92650000 -5: X=0.92650000 Y=0.19020000 Z=0.05980000 -5: X=0.57350000 Y=0.30980000 Z=0.94020000 -5: X=0.30980000 Y=0.67650000 Z=0.30980000 -5: X=0.19020000 Y=0.32350000 Z=0.19020000 -5: X=0.32350000 Y=0.19020000 Z=0.19020000 -5: X=0.67650000 Y=0.30980000 Z=0.30980000 -5: X=0.30980000 Y=0.57350000 Z=0.94020000 -5: X=0.19020000 Y=0.92650000 Z=0.05980000 -5: X=0.92650000 Y=0.05980000 Z=0.19020000 -5: X=0.57350000 Y=0.94020000 Z=0.30980000 -5: X=0.94020000 Y=0.67650000 Z=0.94020000 -5: X=0.05980000 Y=0.32350000 Z=0.05980000 Be NPT= 781 R0=.000100000 RMT= 2.00000 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000