H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 13.923880 13.923880 6.375558 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=0.28160000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.71840000 Y=0.71840000 Z=0.50000000 -3: X=0.00000000 Y=0.28160000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.38 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.61520000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.38480000 Y=0.38480000 Z=0.00000000 -4: X=0.00000000 Y=0.61520000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.40 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000