H LATTICE,NONEQUIV.ATOMS 12 174 P-6 MODE OF CALC=RELA unit=bohr 12.472192 12.472192 12.377706 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.22 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.33333333 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.66666667 Z=0.00000000 -2: X=0.66666667 Y=0.00000000 Z=0.00000000 N NPT= 781 R0=.000100000 RMT= 1.22 Z: 7.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.22 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00003000 Y=0.33333333 Z=0.50000000 MULT= 3 ISPLIT= 8 -4: X=0.33330333 Y=0.99997000 Z=0.50000000 -4: X=0.66666667 Y=0.66669667 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.22 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.66666667 Y=0.33333333 Z=0.50000000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.22 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.22 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00003000 Y=0.33333333 Z=0.00000000 MULT= 3 ISPLIT= 8 -7: X=0.33330333 Y=0.99997000 Z=0.00000000 -7: X=0.66666667 Y=0.66669667 Z=0.00000000 N NPT= 781 R0=.000100000 RMT= 1.22 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.33333333 Z=0.50000000 MULT= 3 ISPLIT= 8 -8: X=0.00000000 Y=0.66666667 Z=0.50000000 -8: X=0.66666667 Y=0.00000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.22 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.22223000 Y=0.44447000 Z=0.00000000 MULT= 3 ISPLIT= 8 -9: X=0.22224000 Y=0.77777000 Z=0.00000000 -9: X=0.55553000 Y=0.77776000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.22223000 Y=0.11117000 Z=0.00000000 MULT= 3 ISPLIT= 8 -10: X=0.88894000 Y=0.77777000 Z=0.00000000 -10: X=0.88883000 Y=0.11106000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.55553000 Y=0.11107000 Z=0.50000000 MULT= 3 ISPLIT= 8 -11: X=0.55554000 Y=0.44447000 Z=0.50000000 -11: X=0.88893000 Y=0.44446000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.22223000 Y=0.11107000 Z=0.50000000 MULT= 3 ISPLIT= 8 -12: X=0.88884000 Y=0.77777000 Z=0.50000000 -12: X=0.88893000 Y=0.11116000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.16 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000