P LATTICE,NONEQUIV.ATOMS 4 125 P4/nbm MODE OF CALC=RELA unit=bohr 17.723552 17.723552 7.335539 90.000000 90.000000 90.000000 ATOM -1: X=0.40804000 Y=0.59196000 Z=0.17477000 MULT= 8 ISPLIT= 8 -1: X=0.59196000 Y=0.40804000 Z=0.82523000 -1: X=0.90804000 Y=0.40804000 Z=0.17477000 -1: X=0.09196000 Y=0.59196000 Z=0.82523000 -1: X=0.59196000 Y=0.09196000 Z=0.17477000 -1: X=0.40804000 Y=0.90804000 Z=0.82523000 -1: X=0.09196000 Y=0.90804000 Z=0.17477000 -1: X=0.90804000 Y=0.09196000 Z=0.82523000 Si NPT= 781 R0=.000100000 RMT= 1.21 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.56372000 Y=0.25000000 Z=0.00000000 MULT= 8 ISPLIT= 8 -3: X=0.43628000 Y=0.75000000 Z=0.00000000 -3: X=0.25000000 Y=0.56372000 Z=0.00000000 -3: X=0.75000000 Y=0.43628000 Z=0.00000000 -3: X=0.93628000 Y=0.25000000 Z=0.00000000 -3: X=0.06372000 Y=0.75000000 Z=0.00000000 -3: X=0.25000000 Y=0.93628000 Z=0.00000000 -3: X=0.75000000 Y=0.06372000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000