H LATTICE,NONEQUIV.ATOMS 19 174 P-6 MODE OF CALC=RELA unit=bohr 31.549923 31.549923 6.724024 90.000000 90.000000120.000000 ATOM -1: X=0.20192000 Y=0.31536000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.11344000 Y=0.79808000 Z=0.00000000 -1: X=0.68464000 Y=0.88656000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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 -2: X=0.02973000 Y=0.35787000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.32814000 Y=0.97027000 Z=0.00000000 -2: X=0.64213000 Y=0.67186000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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=0.24556000 Y=0.53364000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.28808000 Y=0.75444000 Z=0.00000000 -3: X=0.46636000 Y=0.71192000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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 -4: X=0.07225000 Y=0.57828000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.50603000 Y=0.92775000 Z=0.00000000 -4: X=0.42172000 Y=0.49397000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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 -5: X=0.49636000 Y=0.07269000 Z=0.50000000 MULT= 3 ISPLIT= 8 -5: X=0.57633000 Y=0.50364000 Z=0.50000000 -5: X=0.92731000 Y=0.42367000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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 -6: X=0.31844000 Y=0.11658000 Z=0.50000000 MULT= 3 ISPLIT= 8 -6: X=0.79814000 Y=0.68156000 Z=0.50000000 -6: X=0.88342000 Y=0.20186000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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 -7: X=0.12059000 Y=0.13091000 Z=0.50000000 MULT= 3 ISPLIT= 8 -7: X=0.01032000 Y=0.87941000 Z=0.50000000 -7: X=0.86909000 Y=0.98968000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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 -8: X=0.53367000 Y=0.28785000 Z=0.50000000 MULT= 3 ISPLIT= 8 -8: X=0.75418000 Y=0.46633000 Z=0.50000000 -8: X=0.71215000 Y=0.24582000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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 -9: X=0.35451000 Y=0.32442000 Z=0.50000000 MULT= 3 ISPLIT= 8 -9: X=0.96991000 Y=0.64549000 Z=0.50000000 -9: X=0.67558000 Y=0.03009000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 2.44 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 -10: X=0.15826000 Y=0.01025000 Z=0.00000000 MULT= 3 ISPLIT= 8 -10: X=0.85199000 Y=0.84174000 Z=0.00000000 -10: X=0.98975000 Y=0.14801000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.44 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.44785000 Y=0.15675000 Z=0.00000000 MULT= 3 ISPLIT= 8 -11: X=0.70890000 Y=0.55215000 Z=0.00000000 -11: X=0.84325000 Y=0.29110000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.26140000 Y=0.19388000 Z=0.00000000 MULT= 3 ISPLIT= 8 -12: X=0.93248000 Y=0.73860000 Z=0.00000000 -12: X=0.80612000 Y=0.06752000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.48689000 Y=0.37261000 Z=0.00000000 MULT= 3 ISPLIT= 8 -13: X=0.88572000 Y=0.51311000 Z=0.00000000 -13: X=0.62739000 Y=0.11428000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.07280000 Y=0.27065000 Z=0.50000000 MULT= 3 ISPLIT= 8 -14: X=0.19785000 Y=0.92720000 Z=0.50000000 -14: X=0.72935000 Y=0.80215000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.28996000 Y=0.44670000 Z=0.50000000 MULT= 3 ISPLIT= 8 -15: X=0.15674000 Y=0.71004000 Z=0.50000000 -15: X=0.55330000 Y=0.84326000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.11474000 Y=0.48934000 Z=0.50000000 MULT= 3 ISPLIT= 8 -16: X=0.37460000 Y=0.88526000 Z=0.50000000 -16: X=0.51066000 Y=0.62540000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 1 ISPLIT= 4 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.66666667 Y=0.33333333 Z=0.00000000 MULT= 1 ISPLIT= 4 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 As NPT= 781 R0=.000050000 RMT= 2.32 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000