H LATTICE,NONEQUIV.ATOMS 18 186 P63mc MODE OF CALC=RELA unit=bohr 15.817008 15.817008 36.185232 90.000000 90.000000120.000000 ATOM -1: X=0.47970000 Y=0.52030000 Z=0.15200000 MULT= 6 ISPLIT=15 -1: X=0.95940000 Y=0.47970000 Z=0.65200000 -1: X=0.52030000 Y=0.47970000 Z=0.65200000 -1: X=0.47970000 Y=0.95940000 Z=0.15200000 -1: X=0.04060000 Y=0.52030000 Z=0.15200000 -1: X=0.52030000 Y=0.04060000 Z=0.65200000 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=0.00000000 Y=0.00000000 Z=0.25400000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.75400000 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=0.33333333 Y=0.66666667 Z=0.51000000 MULT= 2 ISPLIT=15 -3: X=0.66666666 Y=0.33333333 Z=0.01000000 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=0.33333333 Y=0.66666667 Z=0.99600000 MULT= 2 ISPLIT=15 -4: X=0.66666666 Y=0.33333333 Z=0.49600000 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=0.88900000 Y=0.11100000 Z=0.05800000 MULT= 6 ISPLIT=15 -5: X=0.77800000 Y=0.88900000 Z=0.55800000 -5: X=0.11100000 Y=0.88900000 Z=0.55800000 -5: X=0.88900000 Y=0.77800000 Z=0.05800000 -5: X=0.22200000 Y=0.11100000 Z=0.05800000 -5: X=0.11100000 Y=0.22200000 Z=0.55800000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.23100000 Y=0.76900000 Z=0.31900000 MULT= 6 ISPLIT=15 -6: X=0.46200000 Y=0.23100000 Z=0.81900000 -6: X=0.76900000 Y=0.23100000 Z=0.81900000 -6: X=0.23100000 Y=0.46200000 Z=0.31900000 -6: X=0.53800000 Y=0.76900000 Z=0.31900000 -6: X=0.76900000 Y=0.53800000 Z=0.81900000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.56200000 Y=0.43800000 Z=0.32300000 MULT= 6 ISPLIT=15 -7: X=0.12400000 Y=0.56200000 Z=0.82300000 -7: X=0.43800000 Y=0.56200000 Z=0.82300000 -7: X=0.56200000 Y=0.12400000 Z=0.32300000 -7: X=0.87600000 Y=0.43800000 Z=0.32300000 -7: X=0.43800000 Y=0.87600000 Z=0.82300000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.89200000 Y=0.10800000 Z=0.44200000 MULT= 6 ISPLIT=15 -8: X=0.78400000 Y=0.89200000 Z=0.94200000 -8: X=0.10800000 Y=0.89200000 Z=0.94200000 -8: X=0.89200000 Y=0.78400000 Z=0.44200000 -8: X=0.21600000 Y=0.10800000 Z=0.44200000 -8: X=0.10800000 Y=0.21600000 Z=0.94200000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00600000 Y=0.33100000 Z=0.25300000 MULT=12 ISPLIT=15 -9: X=0.67500000 Y=0.00600000 Z=0.75300000 -9: X=0.33100000 Y=0.00600000 Z=0.75300000 -9: X=0.66900000 Y=0.67500000 Z=0.25300000 -9: X=0.32500000 Y=0.33100000 Z=0.25300000 -9: X=0.99400000 Y=0.66900000 Z=0.75300000 -9: X=0.99400000 Y=0.32500000 Z=0.75300000 -9: X=0.32500000 Y=0.99400000 Z=0.25300000 -9: X=0.66900000 Y=0.99400000 Z=0.25300000 -9: X=0.33100000 Y=0.32500000 Z=0.75300000 -9: X=0.67500000 Y=0.66900000 Z=0.75300000 -9: X=0.00600000 Y=0.67500000 Z=0.25300000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33333333 Y=0.66666667 Z=0.26500000 MULT= 2 ISPLIT=15 -10: X=0.66666666 Y=0.33333333 Z=0.76500000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.33333333 Y=0.66666667 Z=0.74100000 MULT= 2 ISPLIT=15 -11: X=0.66666666 Y=0.33333333 Z=0.24100000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.10400000 Y=0.89600000 Z=0.37700000 MULT= 6 ISPLIT=15 -12: X=0.20800000 Y=0.10400000 Z=0.87700000 -12: X=0.89600000 Y=0.10400000 Z=0.87700000 -12: X=0.10400000 Y=0.20800000 Z=0.37700000 -12: X=0.79200000 Y=0.89600000 Z=0.37700000 -12: X=0.89600000 Y=0.79200000 Z=0.87700000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.44400000 Y=0.55600000 Z=0.38600000 MULT= 6 ISPLIT=15 -13: X=0.88800000 Y=0.44400000 Z=0.88600000 -13: X=0.55600000 Y=0.44400000 Z=0.88600000 -13: X=0.44400000 Y=0.88800000 Z=0.38600000 -13: X=0.11200000 Y=0.55600000 Z=0.38600000 -13: X=0.55600000 Y=0.11200000 Z=0.88600000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.77600000 Y=0.22400000 Z=0.39400000 MULT= 6 ISPLIT=15 -14: X=0.55200000 Y=0.77600000 Z=0.89400000 -14: X=0.22400000 Y=0.77600000 Z=0.89400000 -14: X=0.77600000 Y=0.55200000 Z=0.39400000 -14: X=0.44800000 Y=0.22400000 Z=0.39400000 -14: X=0.22400000 Y=0.44800000 Z=0.89400000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.34200000 Y=0.01500000 Z=0.00700000 MULT=12 ISPLIT=15 -15: X=0.32700000 Y=0.34200000 Z=0.50700000 -15: X=0.01500000 Y=0.34200000 Z=0.50700000 -15: X=0.98500000 Y=0.32700000 Z=0.00700000 -15: X=0.67300000 Y=0.01500000 Z=0.00700000 -15: X=0.65800000 Y=0.98500000 Z=0.50700000 -15: X=0.65800000 Y=0.67300000 Z=0.50700000 -15: X=0.67300000 Y=0.65800000 Z=0.00700000 -15: X=0.98500000 Y=0.65800000 Z=0.00700000 -15: X=0.01500000 Y=0.67300000 Z=0.50700000 -15: X=0.32700000 Y=0.98500000 Z=0.50700000 -15: X=0.34200000 Y=0.32700000 Z=0.00700000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.77500000 Y=0.22500000 Z=0.11100000 MULT= 6 ISPLIT=15 -16: X=0.55000000 Y=0.77500000 Z=0.61100000 -16: X=0.22500000 Y=0.77500000 Z=0.61100000 -16: X=0.77500000 Y=0.55000000 Z=0.11100000 -16: X=0.45000000 Y=0.22500000 Z=0.11100000 -16: X=0.22500000 Y=0.45000000 Z=0.61100000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.11300000 Y=0.88700000 Z=0.12600000 MULT= 6 ISPLIT=15 -17: X=0.22600000 Y=0.11300000 Z=0.62600000 -17: X=0.88700000 Y=0.11300000 Z=0.62600000 -17: X=0.11300000 Y=0.22600000 Z=0.12600000 -17: X=0.77400000 Y=0.88700000 Z=0.12600000 -17: X=0.88700000 Y=0.77400000 Z=0.62600000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.33333333 Y=0.66666667 Z=0.11400000 MULT= 2 ISPLIT=15 -18: X=0.66666666 Y=0.33333333 Z=0.61400000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000