R LATTICE,NONEQUIV.ATOMS 15 167 R-3c MODE OF CALC=RELA unit=bohr 34.475221 34.475221 33.282799 90.000000 90.000000120.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.75000000 Y=0.75000000 Z=0.75000000 Hf NPT= 781 R0=.000005000 RMT= 1.89 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63800000 Y=0.86200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.36200000 Y=0.13800000 Z=0.75000000 -2: X=0.86200000 Y=0.25000000 Z=0.63800000 -2: X=0.13800000 Y=0.75000000 Z=0.36200000 -2: X=0.25000000 Y=0.63800000 Z=0.86200000 -2: X=0.75000000 Y=0.36200000 Z=0.13800000 Hf NPT= 781 R0=.000005000 RMT= 1.89 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.06100000 Y=0.43900000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.93900000 Y=0.56100000 Z=0.75000000 -3: X=0.43900000 Y=0.25000000 Z=0.06100000 -3: X=0.56100000 Y=0.75000000 Z=0.93900000 -3: X=0.25000000 Y=0.06100000 Z=0.43900000 -3: X=0.75000000 Y=0.93900000 Z=0.56100000 Hf NPT= 781 R0=.000005000 RMT= 1.89 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.35400000 Y=0.92599000 Z=0.94600000 MULT=12 ISPLIT= 8 -4: X=0.64600000 Y=0.07401000 Z=0.05400000 -4: X=0.92599000 Y=0.94600000 Z=0.35400000 -4: X=0.07401000 Y=0.05400000 Z=0.64600000 -4: X=0.85400000 Y=0.44600000 Z=0.42599000 -4: X=0.14600000 Y=0.55400000 Z=0.57401000 -4: X=0.94600000 Y=0.35400000 Z=0.92599000 -4: X=0.05400000 Y=0.64600000 Z=0.07401000 -4: X=0.44600000 Y=0.42599000 Z=0.85400000 -4: X=0.55400000 Y=0.57401000 Z=0.14600000 -4: X=0.42599000 Y=0.85400000 Z=0.44600000 -4: X=0.57401000 Y=0.14600000 Z=0.55400000 Hf NPT= 781 R0=.000005000 RMT= 1.89 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12700000 Y=0.15599000 Z=0.94900000 MULT=12 ISPLIT= 8 -5: X=0.87300000 Y=0.84401000 Z=0.05100000 -5: X=0.15599000 Y=0.94900000 Z=0.12700000 -5: X=0.84401000 Y=0.05100000 Z=0.87300000 -5: X=0.62700000 Y=0.44900000 Z=0.65599000 -5: X=0.37300000 Y=0.55100000 Z=0.34401000 -5: X=0.94900000 Y=0.12700000 Z=0.15599000 -5: X=0.05100000 Y=0.87300000 Z=0.84401000 -5: X=0.44900000 Y=0.65599000 Z=0.62700000 -5: X=0.55100000 Y=0.34401000 Z=0.37300000 -5: X=0.65599000 Y=0.62700000 Z=0.44900000 -5: X=0.34401000 Y=0.37300000 Z=0.55100000 Hf NPT= 781 R0=.000005000 RMT= 1.89 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.46200000 Y=0.03800000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.53800000 Y=0.96200000 Z=0.75000000 -6: X=0.03800000 Y=0.25000000 Z=0.46200000 -6: X=0.96200000 Y=0.75000000 Z=0.53800000 -6: X=0.25000000 Y=0.46200000 Z=0.03800000 -6: X=0.75000000 Y=0.53800000 Z=0.96200000 Ca NPT= 781 R0=.000050000 RMT= 1.61 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.83800000 Y=0.66200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.16200000 Y=0.33800000 Z=0.75000000 -7: X=0.66200000 Y=0.25000000 Z=0.83800000 -7: X=0.33800000 Y=0.75000000 Z=0.16200000 -7: X=0.25000000 Y=0.83800000 Z=0.66200000 -7: X=0.75000000 Y=0.16200000 Z=0.33800000 Ca NPT= 781 R0=.000050000 RMT= 1.61 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.05800000 Y=0.05800000 Z=0.05800000 MULT= 4 ISPLIT= 4 -8: X=0.94200000 Y=0.94200000 Z=0.94200000 -8: X=0.55800000 Y=0.55800000 Z=0.55800000 -8: X=0.44200000 Y=0.44200000 Z=0.44200000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.36600000 Y=0.76901000 Z=0.98100000 MULT=12 ISPLIT= 8 -9: X=0.63400000 Y=0.23099000 Z=0.01900000 -9: X=0.76901000 Y=0.98100000 Z=0.36600000 -9: X=0.23099000 Y=0.01900000 Z=0.63400000 -9: X=0.86600000 Y=0.48100000 Z=0.26901000 -9: X=0.13400000 Y=0.51900000 Z=0.73099000 -9: X=0.98100000 Y=0.36600000 Z=0.76901000 -9: X=0.01900000 Y=0.63400000 Z=0.23099000 -9: X=0.48100000 Y=0.26901000 Z=0.86600000 -9: X=0.51900000 Y=0.73099000 Z=0.13400000 -9: X=0.26901000 Y=0.86600000 Z=0.48100000 -9: X=0.73099000 Y=0.13400000 Z=0.51900000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.45600000 Y=0.08499000 Z=0.06000000 MULT=12 ISPLIT= 8 -10: X=0.54400000 Y=0.91501000 Z=0.94000000 -10: X=0.08499000 Y=0.06000000 Z=0.45600000 -10: X=0.91501000 Y=0.94000000 Z=0.54400000 -10: X=0.95600000 Y=0.56000000 Z=0.58499000 -10: X=0.04400000 Y=0.44000000 Z=0.41501000 -10: X=0.06000000 Y=0.45600000 Z=0.08499000 -10: X=0.94000000 Y=0.54400000 Z=0.91501000 -10: X=0.56000000 Y=0.58499000 Z=0.95600000 -10: X=0.44000000 Y=0.41501000 Z=0.04400000 -10: X=0.58499000 Y=0.95600000 Z=0.56000000 -10: X=0.41501000 Y=0.04400000 Z=0.44000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.18700000 Y=0.16101000 Z=0.78000000 MULT=12 ISPLIT= 8 -11: X=0.81300000 Y=0.83899000 Z=0.22000000 -11: X=0.16101000 Y=0.78000000 Z=0.18700000 -11: X=0.83899000 Y=0.22000000 Z=0.81300000 -11: X=0.68700000 Y=0.28000000 Z=0.66101000 -11: X=0.31300000 Y=0.72000000 Z=0.33899000 -11: X=0.78000000 Y=0.18700000 Z=0.16101000 -11: X=0.22000000 Y=0.81300000 Z=0.83899000 -11: X=0.28000000 Y=0.66101000 Z=0.68700000 -11: X=0.72000000 Y=0.33899000 Z=0.31300000 -11: X=0.66101000 Y=0.68700000 Z=0.28000000 -11: X=0.33899000 Y=0.31300000 Z=0.72000000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.28900000 Y=0.27399000 Z=0.02600000 MULT=12 ISPLIT= 8 -12: X=0.71100000 Y=0.72601000 Z=0.97400000 -12: X=0.27399000 Y=0.02600000 Z=0.28900000 -12: X=0.72601000 Y=0.97400000 Z=0.71100000 -12: X=0.78900000 Y=0.52600000 Z=0.77399000 -12: X=0.21100000 Y=0.47400000 Z=0.22601000 -12: X=0.02600000 Y=0.28900000 Z=0.27399000 -12: X=0.97400000 Y=0.71100000 Z=0.72601000 -12: X=0.52600000 Y=0.77399000 Z=0.78900000 -12: X=0.47400000 Y=0.22601000 Z=0.21100000 -12: X=0.77399000 Y=0.78900000 Z=0.52600000 -12: X=0.22601000 Y=0.21100000 Z=0.47400000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.19800000 Y=0.97801000 Z=0.96100000 MULT=12 ISPLIT= 8 -13: X=0.80200000 Y=0.02199000 Z=0.03900000 -13: X=0.97801000 Y=0.96100000 Z=0.19800000 -13: X=0.02199000 Y=0.03900000 Z=0.80200000 -13: X=0.69800000 Y=0.46100000 Z=0.47801000 -13: X=0.30200000 Y=0.53900000 Z=0.52199000 -13: X=0.96100000 Y=0.19800000 Z=0.97801000 -13: X=0.03900000 Y=0.80200000 Z=0.02199000 -13: X=0.46100000 Y=0.47801000 Z=0.69800000 -13: X=0.53900000 Y=0.52199000 Z=0.30200000 -13: X=0.47801000 Y=0.69800000 Z=0.46100000 -13: X=0.52199000 Y=0.30200000 Z=0.53900000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.12600000 Y=0.32600000 Z=0.88100000 MULT=12 ISPLIT= 8 -14: X=0.87400000 Y=0.67400000 Z=0.11900000 -14: X=0.32600000 Y=0.88100000 Z=0.12600000 -14: X=0.67400000 Y=0.11900000 Z=0.87400000 -14: X=0.62600000 Y=0.38100000 Z=0.82600000 -14: X=0.37400000 Y=0.61900000 Z=0.17400000 -14: X=0.88100000 Y=0.12600000 Z=0.32600000 -14: X=0.11900000 Y=0.87400000 Z=0.67400000 -14: X=0.38100000 Y=0.82600000 Z=0.62600000 -14: X=0.61900000 Y=0.17400000 Z=0.37400000 -14: X=0.82600000 Y=0.62600000 Z=0.38100000 -14: X=0.17400000 Y=0.37400000 Z=0.61900000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.37000000 Y=0.99401000 Z=0.79100000 MULT=12 ISPLIT= 8 -15: X=0.63000000 Y=0.00599000 Z=0.20900000 -15: X=0.99401000 Y=0.79100000 Z=0.37000000 -15: X=0.00599000 Y=0.20900000 Z=0.63000000 -15: X=0.87000000 Y=0.29100000 Z=0.49401000 -15: X=0.13000000 Y=0.70900000 Z=0.50599000 -15: X=0.79100000 Y=0.37000000 Z=0.99401000 -15: X=0.20900000 Y=0.63000000 Z=0.00599000 -15: X=0.29100000 Y=0.49401000 Z=0.87000000 -15: X=0.70900000 Y=0.50599000 Z=0.13000000 -15: X=0.49401000 Y=0.87000000 Z=0.29100000 -15: X=0.50599000 Y=0.13000000 Z=0.70900000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000