H LATTICE,NONEQUIV.ATOMS 10 189 P-62m MODE OF CALC=RELA unit=bohr 27.601340 27.601340 8.469375 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.81528000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.18472000 Y=0.18472000 Z=0.50000000 -2: X=0.00000000 Y=0.81528000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27820000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.72180000 Y=0.72180000 Z=0.50000000 -3: X=0.00000000 Y=0.27820000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.36130000 Y=0.48480000 Z=0.50000000 MULT= 6 ISPLIT= 8 -4: X=0.12350000 Y=0.63870000 Z=0.50000000 -4: X=0.48480000 Y=0.36130000 Z=0.50000000 -4: X=0.51520000 Y=0.87650000 Z=0.50000000 -4: X=0.87650000 Y=0.51520000 Z=0.50000000 -4: X=0.63870000 Y=0.12350000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.44180000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -5: X=0.55820000 Y=0.55820000 Z=0.00000000 -5: X=0.00000000 Y=0.44180000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.17660000 Y=0.37360000 Z=0.00000000 MULT= 6 ISPLIT= 8 -6: X=0.19700000 Y=0.82340000 Z=0.00000000 -6: X=0.37360000 Y=0.17660000 Z=0.00000000 -6: X=0.62640000 Y=0.80300000 Z=0.00000000 -6: X=0.80300000 Y=0.62640000 Z=0.00000000 -6: X=0.82340000 Y=0.19700000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Si NPT= 781 R0=.000100000 RMT= 2.34 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.17120000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -8: X=0.82880000 Y=0.82880000 Z=0.00000000 -8: X=0.00000000 Y=0.17120000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.34 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -9: X=0.63050000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -9: X=0.36950000 Y=0.36950000 Z=0.00000000 -9: X=0.00000000 Y=0.63050000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.34 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -10: X=0.16660000 Y=0.47660000 Z=0.50000000 MULT= 6 ISPLIT= 8 -10: X=0.31000000 Y=0.83340000 Z=0.50000000 -10: X=0.47660000 Y=0.16660000 Z=0.50000000 -10: X=0.52340000 Y=0.69000000 Z=0.50000000 -10: X=0.69000000 Y=0.52340000 Z=0.50000000 -10: X=0.83340000 Y=0.31000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.34 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000