H LATTICE,NONEQUIV.ATOMS 3 147 P-3 MODE OF CALC=RELA unit=bohr 13.305751 13.305751 13.417245 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00010000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.99990000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.16180000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.83820000 Si NPT= 781 R0=.000100000 RMT= 2.00 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 -3: X=0.00000000 Y=0.33990000 Z=0.26597000 MULT= 6 ISPLIT= 8 -3: X=0.00000000 Y=0.66010000 Z=0.73403000 -3: X=0.66010000 Y=0.66010000 Z=0.26597000 -3: X=0.33990000 Y=0.33990000 Z=0.73403000 -3: X=0.33990000 Y=0.00000000 Z=0.26597000 -3: X=0.66010000 Y=0.00000000 Z=0.73403000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000