H LATTICE,NONEQUIV.ATOMS 21 185 P63cm MODE OF CALC=RELA unit=bohr 17.049109 17.049109 52.704462 90.000000 90.000000120.000000 ATOM -1: X=0.60010000 Y=0.00000000 Z=0.29710000 MULT= 6 ISPLIT= 8 -1: X=0.60010000 Y=0.60010000 Z=0.79710000 -1: X=0.00000000 Y=0.60010000 Z=0.29710000 -1: X=0.39990000 Y=0.00000000 Z=0.79710000 -1: X=0.39990000 Y=0.39990000 Z=0.29710000 -1: X=0.00000000 Y=0.39990000 Z=0.79710000 Ba NPT= 781 R0=.000010000 RMT= 2.49 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.58470000 Y=0.00000000 Z=0.01437000 MULT= 6 ISPLIT= 8 -2: X=0.58470000 Y=0.58470000 Z=0.51437000 -2: X=0.00000000 Y=0.58470000 Z=0.01437000 -2: X=0.41530000 Y=0.00000000 Z=0.51437000 -2: X=0.41530000 Y=0.41530000 Z=0.01437000 -2: X=0.00000000 Y=0.41530000 Z=0.51437000 Ba NPT= 781 R0=.000010000 RMT= 2.49 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.78410000 Y=0.00000000 Z=0.44947000 MULT= 6 ISPLIT= 8 -3: X=0.78410000 Y=0.78410000 Z=0.94947000 -3: X=0.00000000 Y=0.78410000 Z=0.44947000 -3: X=0.21590000 Y=0.00000000 Z=0.94947000 -3: X=0.21590000 Y=0.21590000 Z=0.44947000 -3: X=0.00000000 Y=0.21590000 Z=0.94947000 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.23630000 Y=0.00000000 Z=0.08959000 MULT= 6 ISPLIT= 8 -4: X=0.23630000 Y=0.23630000 Z=0.58959000 -4: X=0.00000000 Y=0.23630000 Z=0.08959000 -4: X=0.76370000 Y=0.00000000 Z=0.58959000 -4: X=0.76370000 Y=0.76370000 Z=0.08959000 -4: X=0.00000000 Y=0.76370000 Z=0.58959000 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.23800000 Y=0.00000000 Z=0.22195000 MULT= 6 ISPLIT= 8 -5: X=0.23800000 Y=0.23800000 Z=0.72195000 -5: X=0.00000000 Y=0.23800000 Z=0.22195000 -5: X=0.76200000 Y=0.00000000 Z=0.72195000 -5: X=0.76200000 Y=0.76200000 Z=0.22195000 -5: X=0.00000000 Y=0.76200000 Z=0.72195000 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.25500000 Y=0.00000000 Z=0.36154000 MULT= 6 ISPLIT= 8 -6: X=0.25500000 Y=0.25500000 Z=0.86154000 -6: X=0.00000000 Y=0.25500000 Z=0.36154000 -6: X=0.74500000 Y=0.00000000 Z=0.86154000 -6: X=0.74500000 Y=0.74500000 Z=0.36154000 -6: X=0.00000000 Y=0.74500000 Z=0.86154000 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.41211000 MULT= 4 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.91211000 -7: X=0.66666667 Y=0.33333333 Z=0.41211000 -7: X=0.33333334 Y=0.66666667 Z=0.91211000 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.09840000 MULT= 4 ISPLIT= 4 -8: X=0.66666666 Y=0.33333333 Z=0.59840000 -8: X=0.66666667 Y=0.33333333 Z=0.09840000 -8: X=0.33333334 Y=0.66666667 Z=0.59840000 Si NPT= 781 R0=.000100000 RMT= 1.40 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 -9: X=0.33333333 Y=0.66666667 Z=0.21450000 MULT= 4 ISPLIT= 4 -9: X=0.66666666 Y=0.33333333 Z=0.71450000 -9: X=0.66666667 Y=0.33333333 Z=0.21450000 -9: X=0.33333334 Y=0.66666667 Z=0.71450000 Si NPT= 781 R0=.000100000 RMT= 1.40 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 -10: X=0.21700000 Y=0.00000000 Z=0.01580000 MULT= 6 ISPLIT= 8 -10: X=0.21700000 Y=0.21700000 Z=0.51580000 -10: X=0.00000000 Y=0.21700000 Z=0.01580000 -10: X=0.78300000 Y=0.00000000 Z=0.51580000 -10: X=0.78300000 Y=0.78300000 Z=0.01580000 -10: X=0.00000000 Y=0.78300000 Z=0.51580000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.18400000 Y=0.48800000 Z=0.07640000 MULT=12 ISPLIT= 8 -11: X=0.69600000 Y=0.18400000 Z=0.57640000 -11: X=0.48800000 Y=0.18400000 Z=0.07640000 -11: X=0.51200000 Y=0.69600000 Z=0.07640000 -11: X=0.30400000 Y=0.48800000 Z=0.57640000 -11: X=0.81600000 Y=0.51200000 Z=0.57640000 -11: X=0.81600000 Y=0.30400000 Z=0.07640000 -11: X=0.30400000 Y=0.81600000 Z=0.07640000 -11: X=0.51200000 Y=0.81600000 Z=0.57640000 -11: X=0.48800000 Y=0.30400000 Z=0.57640000 -11: X=0.69600000 Y=0.51200000 Z=0.07640000 -11: X=0.18400000 Y=0.69600000 Z=0.57640000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.17700000 Y=0.00000000 Z=0.59140000 MULT= 6 ISPLIT= 8 -12: X=0.17700000 Y=0.17700000 Z=0.09140000 -12: X=0.00000000 Y=0.17700000 Z=0.59140000 -12: X=0.82300000 Y=0.00000000 Z=0.09140000 -12: X=0.82300000 Y=0.82300000 Z=0.59140000 -12: X=0.00000000 Y=0.82300000 Z=0.09140000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.33333333 Y=0.66666667 Z=0.15660000 MULT= 4 ISPLIT= 4 -13: X=0.66666666 Y=0.33333333 Z=0.65660000 -13: X=0.66666667 Y=0.33333333 Z=0.15660000 -13: X=0.33333334 Y=0.66666667 Z=0.65660000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.28100000 Y=0.00000000 Z=0.15740000 MULT= 6 ISPLIT= 8 -14: X=0.28100000 Y=0.28100000 Z=0.65740000 -14: X=0.00000000 Y=0.28100000 Z=0.15740000 -14: X=0.71900000 Y=0.00000000 Z=0.65740000 -14: X=0.71900000 Y=0.71900000 Z=0.15740000 -14: X=0.00000000 Y=0.71900000 Z=0.65740000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.18000000 Y=0.00000000 Z=0.72060000 MULT= 6 ISPLIT= 8 -15: X=0.18000000 Y=0.18000000 Z=0.22060000 -15: X=0.00000000 Y=0.18000000 Z=0.72060000 -15: X=0.82000000 Y=0.00000000 Z=0.22060000 -15: X=0.82000000 Y=0.82000000 Z=0.72060000 -15: X=0.00000000 Y=0.82000000 Z=0.22060000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.18100000 Y=0.48700000 Z=0.23780000 MULT=12 ISPLIT= 8 -16: X=0.69400000 Y=0.18100000 Z=0.73780000 -16: X=0.48700000 Y=0.18100000 Z=0.23780000 -16: X=0.51300000 Y=0.69400000 Z=0.23780000 -16: X=0.30600000 Y=0.48700000 Z=0.73780000 -16: X=0.81900000 Y=0.51300000 Z=0.73780000 -16: X=0.81900000 Y=0.30600000 Z=0.23780000 -16: X=0.30600000 Y=0.81900000 Z=0.23780000 -16: X=0.51300000 Y=0.81900000 Z=0.73780000 -16: X=0.48700000 Y=0.30600000 Z=0.73780000 -16: X=0.69400000 Y=0.51300000 Z=0.23780000 -16: X=0.18100000 Y=0.69400000 Z=0.73780000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.21700000 Y=0.00000000 Z=0.29670000 MULT= 6 ISPLIT= 8 -17: X=0.21700000 Y=0.21700000 Z=0.79670000 -17: X=0.00000000 Y=0.21700000 Z=0.29670000 -17: X=0.78300000 Y=0.00000000 Z=0.79670000 -17: X=0.78300000 Y=0.78300000 Z=0.29670000 -17: X=0.00000000 Y=0.78300000 Z=0.79670000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -18: X=0.17300000 Y=0.48600000 Z=0.36090000 MULT=12 ISPLIT= 8 -18: X=0.68700000 Y=0.17300000 Z=0.86090000 -18: X=0.48600000 Y=0.17300000 Z=0.36090000 -18: X=0.51400000 Y=0.68700000 Z=0.36090000 -18: X=0.31300000 Y=0.48600000 Z=0.86090000 -18: X=0.82700000 Y=0.51400000 Z=0.86090000 -18: X=0.82700000 Y=0.31300000 Z=0.36090000 -18: X=0.31300000 Y=0.82700000 Z=0.36090000 -18: X=0.51400000 Y=0.82700000 Z=0.86090000 -18: X=0.48600000 Y=0.31300000 Z=0.86090000 -18: X=0.68700000 Y=0.51400000 Z=0.36090000 -18: X=0.17300000 Y=0.68700000 Z=0.86090000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -19: X=0.18600000 Y=0.00000000 Z=0.87550000 MULT= 6 ISPLIT= 8 -19: X=0.18600000 Y=0.18600000 Z=0.37550000 -19: X=0.00000000 Y=0.18600000 Z=0.87550000 -19: X=0.81400000 Y=0.00000000 Z=0.37550000 -19: X=0.81400000 Y=0.81400000 Z=0.87550000 -19: X=0.00000000 Y=0.81400000 Z=0.37550000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -20: X=0.23500000 Y=0.00000000 Z=0.43950000 MULT= 6 ISPLIT= 8 -20: X=0.23500000 Y=0.23500000 Z=0.93950000 -20: X=0.00000000 Y=0.23500000 Z=0.43950000 -20: X=0.76500000 Y=0.00000000 Z=0.93950000 -20: X=0.76500000 Y=0.76500000 Z=0.43950000 -20: X=0.00000000 Y=0.76500000 Z=0.93950000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -21: X=0.31000000 Y=0.47900000 Z=0.44820000 MULT=12 ISPLIT= 8 -21: X=0.83100000 Y=0.31000000 Z=0.94820000 -21: X=0.47900000 Y=0.31000000 Z=0.44820000 -21: X=0.52100000 Y=0.83100000 Z=0.44820000 -21: X=0.16900000 Y=0.47900000 Z=0.94820000 -21: X=0.69000000 Y=0.52100000 Z=0.94820000 -21: X=0.69000000 Y=0.16900000 Z=0.44820000 -21: X=0.16900000 Y=0.69000000 Z=0.44820000 -21: X=0.52100000 Y=0.69000000 Z=0.94820000 -21: X=0.47900000 Y=0.16900000 Z=0.94820000 -21: X=0.83100000 Y=0.52100000 Z=0.44820000 -21: X=0.31000000 Y=0.83100000 Z=0.94820000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000