H LATTICE,NONEQUIV.ATOMS 12 173 P63 MODE OF CALC=RELA unit=bohr 19.785433 19.785433 16.665495 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.46 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=0.49790000 Y=0.00200000 Z=0.24090000 MULT= 6 ISPLIT= 8 -2: X=0.49590000 Y=0.49790000 Z=0.74090000 -2: X=0.99800000 Y=0.49590000 Z=0.24090000 -2: X=0.50210000 Y=0.99800000 Z=0.74090000 -2: X=0.50410000 Y=0.50210000 Z=0.24090000 -2: X=0.00200000 Y=0.50410000 Z=0.74090000 Ba NPT= 781 R0=.000010000 RMT= 2.46 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 -3: X=0.17890000 Y=0.33930000 Z=0.44050000 MULT= 6 ISPLIT= 8 -3: X=0.83960000 Y=0.17890000 Z=0.94050000 -3: X=0.66070000 Y=0.83960000 Z=0.44050000 -3: X=0.82110000 Y=0.66070000 Z=0.94050000 -3: X=0.16040000 Y=0.82110000 Z=0.44050000 -3: X=0.33930000 Y=0.16040000 Z=0.94050000 Al NPT= 781 R0=.000100000 RMT= 1.57 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18000000 Y=0.33180000 Z=0.05320000 MULT= 6 ISPLIT= 8 -4: X=0.84820000 Y=0.18000000 Z=0.55320000 -4: X=0.66820000 Y=0.84820000 Z=0.05320000 -4: X=0.82000000 Y=0.66820000 Z=0.55320000 -4: X=0.15180000 Y=0.82000000 Z=0.05320000 -4: X=0.33180000 Y=0.15180000 Z=0.55320000 Al NPT= 781 R0=.000100000 RMT= 1.57 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.55990000 MULT= 2 ISPLIT= 4 -5: X=0.66666666 Y=0.33333333 Z=0.05990000 Al NPT= 781 R0=.000100000 RMT= 1.57 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.95070000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.45070000 Al NPT= 781 R0=.000100000 RMT= 1.57 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00200000 Y=0.17800000 Z=0.02000000 MULT= 6 ISPLIT= 8 -7: X=0.82400000 Y=0.00200000 Z=0.52000000 -7: X=0.82200000 Y=0.82400000 Z=0.02000000 -7: X=0.99800000 Y=0.82200000 Z=0.52000000 -7: X=0.17600000 Y=0.99800000 Z=0.02000000 -7: X=0.17800000 Y=0.17600000 Z=0.52000000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -8: X=0.31600000 Y=0.00400000 Z=0.44400000 MULT= 6 ISPLIT= 8 -8: X=0.31200000 Y=0.31600000 Z=0.94400000 -8: X=0.99600000 Y=0.31200000 Z=0.44400000 -8: X=0.68400000 Y=0.99600000 Z=0.94400000 -8: X=0.68800000 Y=0.68400000 Z=0.44400000 -8: X=0.00400000 Y=0.68800000 Z=0.94400000 O NPT= 781 R0=.000100000 RMT= 1.57 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 -9: X=0.17800000 Y=0.50100000 Z=0.00400000 MULT= 6 ISPLIT= 8 -9: X=0.67700000 Y=0.17800000 Z=0.50400000 -9: X=0.49900000 Y=0.67700000 Z=0.00400000 -9: X=0.82200000 Y=0.49900000 Z=0.50400000 -9: X=0.32300000 Y=0.82200000 Z=0.00400000 -9: X=0.50100000 Y=0.32300000 Z=0.50400000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.50000000 Y=0.18200000 Z=0.00100000 MULT= 6 ISPLIT= 8 -10: X=0.31800000 Y=0.50000000 Z=0.50100000 -10: X=0.81800000 Y=0.31800000 Z=0.00100000 -10: X=0.50000000 Y=0.81800000 Z=0.50100000 -10: X=0.68200000 Y=0.50000000 Z=0.00100000 -10: X=0.18200000 Y=0.68200000 Z=0.50100000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.20200000 Y=0.31800000 Z=0.24600000 MULT= 6 ISPLIT= 8 -11: X=0.88400000 Y=0.20200000 Z=0.74600000 -11: X=0.68200000 Y=0.88400000 Z=0.24600000 -11: X=0.79800000 Y=0.68200000 Z=0.74600000 -11: X=0.11600000 Y=0.79800000 Z=0.24600000 -11: X=0.31800000 Y=0.11600000 Z=0.74600000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.33333333 Y=0.66666667 Z=0.75600000 MULT= 2 ISPLIT= 4 -12: X=0.66666666 Y=0.33333333 Z=0.25600000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000