F LATTICE,NONEQUIV.ATOMS 17 216 F-43m MODE OF CALC=RELA unit=bohr 35.404586 35.404586 35.404586 90.000000 90.000000 90.000000 ATOM -1: X=0.15980000 Y=0.15980000 Z=0.15980000 MULT= 4 ISPLIT= 4 -1: X=0.15980000 Y=0.84020000 Z=0.84020000 -1: X=0.84020000 Y=0.84020000 Z=0.15980000 -1: X=0.84020000 Y=0.15980000 Z=0.84020000 Si NPT= 781 R0=.000100000 RMT= 2.50000 Z: 14.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.91674000 Y=0.91674000 Z=0.91674000 MULT= 4 ISPLIT= 4 -2: X=0.91674000 Y=0.08326000 Z=0.08326000 -2: X=0.08326000 Y=0.08326000 Z=0.91674000 -2: X=0.08326000 Y=0.91674000 Z=0.08326000 Si NPT= 781 R0=.000100000 RMT= 2.50000 Z: 14.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.32106000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.00000000 Y=0.67894000 Z=0.00000000 -3: X=0.00000000 Y=0.32106000 Z=0.00000000 -3: X=0.67894000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.67894000 -3: X=0.00000000 Y=0.00000000 Z=0.32106000 Si NPT= 781 R0=.000100000 RMT= 2.50000 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.57004000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.25000000 Y=0.42996000 Z=0.75000000 -4: X=0.25000000 Y=0.57004000 Z=0.25000000 -4: X=0.42996000 Y=0.75000000 Z=0.25000000 -4: X=0.75000000 Y=0.25000000 Z=0.42996000 -4: X=0.25000000 Y=0.25000000 Z=0.57004000 Si NPT= 781 R0=.000100000 RMT= 2.50000 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -5: X=0.07330000 Y=0.07330000 Z=0.07330000 MULT= 4 ISPLIT= 4 -5: X=0.07330000 Y=0.92670000 Z=0.92670000 -5: X=0.92670000 Y=0.92670000 Z=0.07330000 -5: X=0.92670000 Y=0.07330000 Z=0.92670000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.30308000 Y=0.30308000 Z=0.30308000 MULT= 4 ISPLIT= 4 -6: X=0.30308000 Y=0.69692000 Z=0.69692000 -6: X=0.69692000 Y=0.69692000 Z=0.30308000 -6: X=0.69692000 Y=0.30308000 Z=0.69692000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.41770000 Y=0.41770000 Z=0.41770000 MULT= 4 ISPLIT= 4 -7: X=0.41770000 Y=0.58230000 Z=0.58230000 -7: X=0.58230000 Y=0.58230000 Z=0.41770000 -7: X=0.58230000 Y=0.41770000 Z=0.58230000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.55730000 Y=0.55730000 Z=0.55730000 MULT= 4 ISPLIT= 4 -8: X=0.55730000 Y=0.44270000 Z=0.44270000 -8: X=0.44270000 Y=0.44270000 Z=0.55730000 -8: X=0.44270000 Y=0.55730000 Z=0.44270000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.68755000 Y=0.68755000 Z=0.68755000 MULT= 4 ISPLIT= 4 -9: X=0.68755000 Y=0.31245000 Z=0.31245000 -9: X=0.31245000 Y=0.31245000 Z=0.68755000 -9: X=0.31245000 Y=0.68755000 Z=0.31245000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.83130000 Y=0.83130000 Z=0.83130000 MULT= 4 ISPLIT= 4 -10: X=0.83130000 Y=0.16870000 Z=0.16870000 -10: X=0.16870000 Y=0.16870000 Z=0.83130000 -10: X=0.16870000 Y=0.83130000 Z=0.16870000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.16850000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -11: X=0.00000000 Y=0.83150000 Z=0.00000000 -11: X=0.00000000 Y=0.16850000 Z=0.00000000 -11: X=0.83150000 Y=0.00000000 Z=0.00000000 -11: X=0.00000000 Y=0.00000000 Z=0.83150000 -11: X=0.00000000 Y=0.00000000 Z=0.16850000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.07490000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -12: X=0.25000000 Y=0.92510000 Z=0.75000000 -12: X=0.25000000 Y=0.07490000 Z=0.25000000 -12: X=0.92510000 Y=0.75000000 Z=0.25000000 -12: X=0.75000000 Y=0.25000000 Z=0.92510000 -12: X=0.25000000 Y=0.25000000 Z=0.07490000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.09141000 Y=0.09141000 Z=0.26140000 MULT=12 ISPLIT= 8 -13: X=0.09141000 Y=0.90859000 Z=0.73860000 -13: X=0.26140000 Y=0.09141000 Z=0.09141000 -13: X=0.90859000 Y=0.90859000 Z=0.26140000 -13: X=0.09141000 Y=0.73860000 Z=0.90859000 -13: X=0.90859000 Y=0.09141000 Z=0.73860000 -13: X=0.73860000 Y=0.90859000 Z=0.09141000 -13: X=0.90859000 Y=0.26140000 Z=0.90859000 -13: X=0.26140000 Y=0.90859000 Z=0.90859000 -13: X=0.90859000 Y=0.73860000 Z=0.09141000 -13: X=0.73860000 Y=0.09141000 Z=0.90859000 -13: X=0.09141000 Y=0.26140000 Z=0.09141000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.08996000 Y=0.08996000 Z=0.76137000 MULT=12 ISPLIT= 8 -14: X=0.08996000 Y=0.91004000 Z=0.23863000 -14: X=0.76137000 Y=0.08996000 Z=0.08996000 -14: X=0.91004000 Y=0.91004000 Z=0.76137000 -14: X=0.08996000 Y=0.23863000 Z=0.91004000 -14: X=0.91004000 Y=0.08996000 Z=0.23863000 -14: X=0.23863000 Y=0.91004000 Z=0.08996000 -14: X=0.91004000 Y=0.76137000 Z=0.91004000 -14: X=0.76137000 Y=0.91004000 Z=0.91004000 -14: X=0.91004000 Y=0.23863000 Z=0.08996000 -14: X=0.23863000 Y=0.08996000 Z=0.91004000 -14: X=0.08996000 Y=0.76137000 Z=0.08996000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.15444000 Y=0.15444000 Z=0.51990000 MULT=12 ISPLIT= 8 -15: X=0.15444000 Y=0.84556000 Z=0.48010000 -15: X=0.51990000 Y=0.15444000 Z=0.15444000 -15: X=0.84556000 Y=0.84556000 Z=0.51990000 -15: X=0.15444000 Y=0.48010000 Z=0.84556000 -15: X=0.84556000 Y=0.15444000 Z=0.48010000 -15: X=0.48010000 Y=0.84556000 Z=0.15444000 -15: X=0.84556000 Y=0.51990000 Z=0.84556000 -15: X=0.51990000 Y=0.84556000 Z=0.84556000 -15: X=0.84556000 Y=0.48010000 Z=0.15444000 -15: X=0.48010000 Y=0.15444000 Z=0.84556000 -15: X=0.15444000 Y=0.51990000 Z=0.15444000 Li NPT= 781 R0=.000100000 RMT= 2.23 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=0.16351000 Y=0.16351000 Z=0.00160000 MULT=12 ISPLIT= 8 -16: X=0.16351000 Y=0.83649000 Z=0.99840000 -16: X=0.00160000 Y=0.16351000 Z=0.16351000 -16: X=0.83649000 Y=0.83649000 Z=0.00160000 -16: X=0.16351000 Y=0.99840000 Z=0.83649000 -16: X=0.83649000 Y=0.16351000 Z=0.99840000 -16: X=0.99840000 Y=0.83649000 Z=0.16351000 -16: X=0.83649000 Y=0.00160000 Z=0.83649000 -16: X=0.00160000 Y=0.83649000 Z=0.83649000 -16: X=0.83649000 Y=0.99840000 Z=0.16351000 -16: X=0.99840000 Y=0.16351000 Z=0.83649000 -16: X=0.16351000 Y=0.00160000 Z=0.16351000 Li NPT= 781 R0=.000100000 RMT= 2.23 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= 2.23 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000