P LATTICE,NONEQUIV.ATOMS 7 4 P21 MODE OF CALC=RELA unit=bohr 16.270542 12.037555 12.396603 90.000000 90.000000108.100000 ATOM -1: X=0.54900000 Y=0.23100000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.45100000 Y=0.76900000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06400000 Y=0.27000000 Z=0.02200000 MULT= 2 ISPLIT= 8 -2: X=0.93600000 Y=0.73000000 Z=0.52200000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.32600000 Y=0.21600000 Z=0.53700000 MULT= 2 ISPLIT= 8 -3: X=0.67400000 Y=0.78400000 Z=0.03700000 Si NPT= 781 R0=.000100000 RMT= 1.89 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=0.43100000 Y=0.57500000 Z=0.09300000 MULT= 2 ISPLIT= 8 -4: X=0.56900000 Y=0.42500000 Z=0.59300000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.17000000 Y=0.41800000 Z=0.53600000 MULT= 2 ISPLIT= 8 -5: X=0.83000000 Y=0.58200000 Z=0.03600000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.30000000 Y=0.01800000 Z=0.27300000 MULT= 2 ISPLIT= 8 -6: X=0.70000000 Y=0.98200000 Z=0.77300000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.71900000 Y=0.02500000 Z=0.27200000 MULT= 2 ISPLIT= 8 -7: X=0.28100000 Y=0.97500000 Z=0.77200000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000