F LATTICE,NONEQUIV.ATOMS 17 216 F-43m MODE OF CALC=RELA unit=bohr 35.625306 35.625306 35.625306 90.000000 90.000000 90.000000 ATOM -1: X=0.15955000 Y=0.15955000 Z=0.15955000 MULT= 4 ISPLIT= 4 -1: X=0.15955000 Y=0.84045000 Z=0.84045000 -1: X=0.84045000 Y=0.84045000 Z=0.15955000 -1: X=0.84045000 Y=0.15955000 Z=0.84045000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.91657000 Y=0.91657000 Z=0.91657000 MULT= 4 ISPLIT= 4 -2: X=0.91657000 Y=0.08343000 Z=0.08343000 -2: X=0.08343000 Y=0.08343000 Z=0.91657000 -2: X=0.08343000 Y=0.91657000 Z=0.08343000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.32102000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.00000000 Y=0.67898000 Z=0.00000000 -3: X=0.00000000 Y=0.32102000 Z=0.00000000 -3: X=0.67898000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.67898000 -3: X=0.00000000 Y=0.00000000 Z=0.32102000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.57015000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.25000000 Y=0.42985000 Z=0.75000000 -4: X=0.25000000 Y=0.57015000 Z=0.25000000 -4: X=0.42985000 Y=0.75000000 Z=0.25000000 -4: X=0.75000000 Y=0.25000000 Z=0.42985000 -4: X=0.25000000 Y=0.25000000 Z=0.57015000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -5: X=0.07340000 Y=0.07340000 Z=0.07340000 MULT= 4 ISPLIT= 4 -5: X=0.07340000 Y=0.92660000 Z=0.92660000 -5: X=0.92660000 Y=0.92660000 Z=0.07340000 -5: X=0.92660000 Y=0.07340000 Z=0.92660000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.30311000 Y=0.30311000 Z=0.30311000 MULT= 4 ISPLIT= 4 -6: X=0.30311000 Y=0.69689000 Z=0.69689000 -6: X=0.69689000 Y=0.69689000 Z=0.30311000 -6: X=0.69689000 Y=0.30311000 Z=0.69689000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -7: X=0.41745000 Y=0.41745000 Z=0.41745000 MULT= 4 ISPLIT= 4 -7: X=0.41745000 Y=0.58255000 Z=0.58255000 -7: X=0.58255000 Y=0.58255000 Z=0.41745000 -7: X=0.58255000 Y=0.41745000 Z=0.58255000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -8: X=0.55754000 Y=0.55754000 Z=0.55754000 MULT= 4 ISPLIT= 4 -8: X=0.55754000 Y=0.44246000 Z=0.44246000 -8: X=0.44246000 Y=0.44246000 Z=0.55754000 -8: X=0.44246000 Y=0.55754000 Z=0.44246000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -9: X=0.68773000 Y=0.68773000 Z=0.68773000 MULT= 4 ISPLIT= 4 -9: X=0.68773000 Y=0.31227000 Z=0.31227000 -9: X=0.31227000 Y=0.31227000 Z=0.68773000 -9: X=0.31227000 Y=0.68773000 Z=0.31227000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -10: X=0.83140000 Y=0.83140000 Z=0.83140000 MULT= 4 ISPLIT= 4 -10: X=0.83140000 Y=0.16860000 Z=0.16860000 -10: X=0.16860000 Y=0.16860000 Z=0.83140000 -10: X=0.16860000 Y=0.83140000 Z=0.16860000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -11: X=0.16770000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -11: X=0.00000000 Y=0.83230000 Z=0.00000000 -11: X=0.00000000 Y=0.16770000 Z=0.00000000 -11: X=0.83230000 Y=0.00000000 Z=0.00000000 -11: X=0.00000000 Y=0.00000000 Z=0.83230000 -11: X=0.00000000 Y=0.00000000 Z=0.16770000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -12: X=0.07430000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -12: X=0.25000000 Y=0.92570000 Z=0.75000000 -12: X=0.25000000 Y=0.07430000 Z=0.25000000 -12: X=0.92570000 Y=0.75000000 Z=0.25000000 -12: X=0.75000000 Y=0.25000000 Z=0.92570000 -12: X=0.25000000 Y=0.25000000 Z=0.07430000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -13: X=0.09127000 Y=0.09127000 Z=0.26240000 MULT=12 ISPLIT= 8 -13: X=0.09127000 Y=0.90873000 Z=0.73760000 -13: X=0.26240000 Y=0.09127000 Z=0.09127000 -13: X=0.90873000 Y=0.90873000 Z=0.26240000 -13: X=0.09127000 Y=0.73760000 Z=0.90873000 -13: X=0.90873000 Y=0.09127000 Z=0.73760000 -13: X=0.73760000 Y=0.90873000 Z=0.09127000 -13: X=0.90873000 Y=0.26240000 Z=0.90873000 -13: X=0.26240000 Y=0.90873000 Z=0.90873000 -13: X=0.90873000 Y=0.73760000 Z=0.09127000 -13: X=0.73760000 Y=0.09127000 Z=0.90873000 -13: X=0.09127000 Y=0.26240000 Z=0.09127000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -14: X=0.08962000 Y=0.08962000 Z=0.76123000 MULT=12 ISPLIT= 8 -14: X=0.08962000 Y=0.91038000 Z=0.23877000 -14: X=0.76123000 Y=0.08962000 Z=0.08962000 -14: X=0.91038000 Y=0.91038000 Z=0.76123000 -14: X=0.08962000 Y=0.23877000 Z=0.91038000 -14: X=0.91038000 Y=0.08962000 Z=0.23877000 -14: X=0.23877000 Y=0.91038000 Z=0.08962000 -14: X=0.91038000 Y=0.76123000 Z=0.91038000 -14: X=0.76123000 Y=0.91038000 Z=0.91038000 -14: X=0.91038000 Y=0.23877000 Z=0.08962000 -14: X=0.23877000 Y=0.08962000 Z=0.91038000 -14: X=0.08962000 Y=0.76123000 Z=0.08962000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -15: X=0.15466000 Y=0.15466000 Z=0.52050000 MULT=12 ISPLIT= 8 -15: X=0.15466000 Y=0.84534000 Z=0.47950000 -15: X=0.52050000 Y=0.15466000 Z=0.15466000 -15: X=0.84534000 Y=0.84534000 Z=0.52050000 -15: X=0.15466000 Y=0.47950000 Z=0.84534000 -15: X=0.84534000 Y=0.15466000 Z=0.47950000 -15: X=0.47950000 Y=0.84534000 Z=0.15466000 -15: X=0.84534000 Y=0.52050000 Z=0.84534000 -15: X=0.52050000 Y=0.84534000 Z=0.84534000 -15: X=0.84534000 Y=0.47950000 Z=0.15466000 -15: X=0.47950000 Y=0.15466000 Z=0.84534000 -15: X=0.15466000 Y=0.52050000 Z=0.15466000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -16: X=0.16369000 Y=0.16369000 Z=0.00270000 MULT=12 ISPLIT= 8 -16: X=0.16369000 Y=0.83631000 Z=0.99730000 -16: X=0.00270000 Y=0.16369000 Z=0.16369000 -16: X=0.83631000 Y=0.83631000 Z=0.00270000 -16: X=0.16369000 Y=0.99730000 Z=0.83631000 -16: X=0.83631000 Y=0.16369000 Z=0.99730000 -16: X=0.99730000 Y=0.83631000 Z=0.16369000 -16: X=0.83631000 Y=0.00270000 Z=0.83631000 -16: X=0.00270000 Y=0.83631000 Z=0.83631000 -16: X=0.83631000 Y=0.99730000 Z=0.16369000 -16: X=0.99730000 Y=0.16369000 Z=0.83631000 -16: X=0.16369000 Y=0.00270000 Z=0.16369000 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM 17: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 2.12 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000