F LATTICE,NONEQUIV.ATOMS 13 216 F-43m MODE OF CALC=RELA unit=bohr 29.154506 29.154506 29.154506 90.000000 90.000000 90.000000 ATOM -1: X=0.04365000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT=15 -1: X=0.25000000 Y=0.95635000 Z=0.75000000 -1: X=0.25000000 Y=0.04365000 Z=0.25000000 -1: X=0.95635000 Y=0.75000000 Z=0.25000000 -1: X=0.75000000 Y=0.25000000 Z=0.95635000 -1: X=0.25000000 Y=0.25000000 Z=0.04365000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23988000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -2: X=0.00000000 Y=0.76012000 Z=0.00000000 -2: X=0.00000000 Y=0.23988000 Z=0.00000000 -2: X=0.76012000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.76012000 -2: X=0.00000000 Y=0.00000000 Z=0.23988000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.84005000 Y=0.84005000 Z=0.84005000 MULT= 4 ISPLIT=15 -3: X=0.84005000 Y=0.15995000 Z=0.15995000 -3: X=0.15995000 Y=0.15995000 Z=0.84005000 -3: X=0.15995000 Y=0.84005000 Z=0.15995000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT=15 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.61460000 Y=0.61460000 Z=0.61460000 MULT= 4 ISPLIT=15 -6: X=0.61460000 Y=0.38540000 Z=0.38540000 -6: X=0.38540000 Y=0.38540000 Z=0.61460000 -6: X=0.38540000 Y=0.61460000 Z=0.38540000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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=0.11620000 Y=0.11620000 Z=0.11620000 MULT= 4 ISPLIT=15 -7: X=0.11620000 Y=0.88380000 Z=0.88380000 -7: X=0.88380000 Y=0.88380000 Z=0.11620000 -7: X=0.88380000 Y=0.11620000 Z=0.88380000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -8: X=0.43010000 Y=0.43010000 Z=0.43010000 MULT= 4 ISPLIT=15 -8: X=0.43010000 Y=0.56990000 Z=0.56990000 -8: X=0.56990000 Y=0.56990000 Z=0.43010000 -8: X=0.56990000 Y=0.43010000 Z=0.56990000 Al NPT= 781 R0=.000100000 RMT= 2.00000 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 -9: X=0.13660000 Y=0.13660000 Z=0.00770000 MULT=12 ISPLIT=15 -9: X=0.13660000 Y=0.86340000 Z=0.99230000 -9: X=0.00770000 Y=0.13660000 Z=0.13660000 -9: X=0.86340000 Y=0.86340000 Z=0.00770000 -9: X=0.13660000 Y=0.99230000 Z=0.86340000 -9: X=0.86340000 Y=0.13660000 Z=0.99230000 -9: X=0.99230000 Y=0.86340000 Z=0.13660000 -9: X=0.86340000 Y=0.00770000 Z=0.86340000 -9: X=0.00770000 Y=0.86340000 Z=0.86340000 -9: X=0.86340000 Y=0.99230000 Z=0.13660000 -9: X=0.99230000 Y=0.13660000 Z=0.86340000 -9: X=0.13660000 Y=0.00770000 Z=0.13660000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.13540000 Y=0.13540000 Z=0.50240000 MULT=12 ISPLIT=15 -10: X=0.13540000 Y=0.86460000 Z=0.49760000 -10: X=0.50240000 Y=0.13540000 Z=0.13540000 -10: X=0.86460000 Y=0.86460000 Z=0.50240000 -10: X=0.13540000 Y=0.49760000 Z=0.86460000 -10: X=0.86460000 Y=0.13540000 Z=0.49760000 -10: X=0.49760000 Y=0.86460000 Z=0.13540000 -10: X=0.86460000 Y=0.50240000 Z=0.86460000 -10: X=0.50240000 Y=0.86460000 Z=0.86460000 -10: X=0.86460000 Y=0.49760000 Z=0.13540000 -10: X=0.49760000 Y=0.13540000 Z=0.86460000 -10: X=0.13540000 Y=0.50240000 Z=0.13540000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.18350000 Y=0.18350000 Z=0.18350000 MULT= 4 ISPLIT=15 -11: X=0.18350000 Y=0.81650000 Z=0.81650000 -11: X=0.81650000 Y=0.81650000 Z=0.18350000 -11: X=0.81650000 Y=0.18350000 Z=0.81650000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.67550000 Y=0.67550000 Z=0.67550000 MULT= 4 ISPLIT=15 -12: X=0.67550000 Y=0.32450000 Z=0.32450000 -12: X=0.32450000 Y=0.32450000 Z=0.67550000 -12: X=0.32450000 Y=0.67550000 Z=0.32450000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000