H LATTICE,NONEQUIV.ATOMS 8 189 P-62m MODE OF CALC=RELA unit=bohr 14.596245 14.596245 16.536993 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.63100000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.36900000 Y=0.36900000 Z=0.00000000 -3: X=0.00000000 Y=0.63100000 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.27800000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -4: X=0.72200000 Y=0.72200000 Z=0.50000000 -4: X=0.00000000 Y=0.27800000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.63700000 Y=0.00000000 Z=0.33200000 MULT= 6 ISPLIT= 8 -5: X=0.36300000 Y=0.36300000 Z=0.66800000 -5: X=0.00000000 Y=0.63700000 Z=0.33200000 -5: X=0.63700000 Y=0.00000000 Z=0.66800000 -5: X=0.36300000 Y=0.36300000 Z=0.33200000 -5: X=0.00000000 Y=0.63700000 Z=0.66800000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.31200000 Y=0.00000000 Z=0.17000000 MULT= 6 ISPLIT= 8 -6: X=0.68800000 Y=0.68800000 Z=0.83000000 -6: X=0.00000000 Y=0.31200000 Z=0.17000000 -6: X=0.31200000 Y=0.00000000 Z=0.83000000 -6: X=0.68800000 Y=0.68800000 Z=0.17000000 -6: X=0.00000000 Y=0.31200000 Z=0.83000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.31400000 MULT= 2 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.68600000 Ga NPT= 781 R0=.000050000 RMT= 2.37 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.17500000 MULT= 4 ISPLIT= 4 -8: X=0.33333334 Y=0.66666667 Z=0.82500000 -8: X=0.66666667 Y=0.33333333 Z=0.17500000 -8: X=0.66666666 Y=0.33333333 Z=0.82500000 Ga NPT= 781 R0=.000050000 RMT= 2.37 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000