H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 12.702739 12.702739 6.578137 90.000000 90.000000120.000000 ATOM -1: X=0.25500000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT=15 -1: X=0.74500000 Y=0.74500000 Z=0.50000000 -1: X=0.00000000 Y=0.25500000 Z=0.50000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.59500000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -2: X=0.40500000 Y=0.40500000 Z=0.00000000 -2: X=0.00000000 Y=0.59500000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.00000 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 -3: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT=15 -3: X=0.66666667 Y=0.33333333 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.00000 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 -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000