B LATTICE,NONEQUIV.ATOMS 9 88 I41/a MODE OF CALC=RELA unit=bohr 21.587286 21.587286 25.407368 90.000000 90.000000 90.000000 ATOM -1: X=0.26407000 Y=0.02042000 Z=0.16132000 MULT= 8 ISPLIT= 8 -1: X=0.73593000 Y=0.97958000 Z=0.83868000 -1: X=0.22958000 Y=0.01407000 Z=0.91132000 -1: X=0.27042000 Y=0.48593000 Z=0.58868000 -1: X=0.73593000 Y=0.47958000 Z=0.16132000 -1: X=0.26407000 Y=0.52042000 Z=0.83868000 -1: X=0.27042000 Y=0.98593000 Z=0.41132000 -1: X=0.22958000 Y=0.51407000 Z=0.08868000 Ca NPT= 781 R0=.000050000 RMT= 2.47 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03802000 Y=0.07034000 Z=0.30436000 MULT= 8 ISPLIT= 8 -2: X=0.96198000 Y=0.92966000 Z=0.69564000 -2: X=0.17966000 Y=0.78802000 Z=0.05436000 -2: X=0.32034000 Y=0.71198000 Z=0.44564000 -2: X=0.96198000 Y=0.42966000 Z=0.30436000 -2: X=0.03802000 Y=0.57034000 Z=0.69564000 -2: X=0.32034000 Y=0.21198000 Z=0.55436000 -2: X=0.17966000 Y=0.28802000 Z=0.94564000 Si NPT= 781 R0=.000100000 RMT= 1.57 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 -3: X=0.36451000 Y=0.25380000 Z=0.07146000 MULT= 8 ISPLIT= 8 -3: X=0.63549000 Y=0.74620000 Z=0.92854000 -3: X=0.99620000 Y=0.11451000 Z=0.82146000 -3: X=0.50380000 Y=0.38549000 Z=0.67854000 -3: X=0.63549000 Y=0.24620000 Z=0.07146000 -3: X=0.36451000 Y=0.75380000 Z=0.92854000 -3: X=0.50380000 Y=0.88549000 Z=0.32146000 -3: X=0.99620000 Y=0.61451000 Z=0.17854000 Mg NPT= 781 R0=.000100000 RMT= 1.91 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01721000 Y=0.08887000 Z=0.56042000 MULT= 8 ISPLIT= 8 -4: X=0.98279000 Y=0.91113000 Z=0.43958000 -4: X=0.16113000 Y=0.76721000 Z=0.31042000 -4: X=0.33887000 Y=0.73279000 Z=0.18958000 -4: X=0.98279000 Y=0.41113000 Z=0.56042000 -4: X=0.01721000 Y=0.58887000 Z=0.43958000 -4: X=0.33887000 Y=0.23279000 Z=0.81042000 -4: X=0.16113000 Y=0.26721000 Z=0.68958000 Mg NPT= 781 R0=.000100000 RMT= 1.91 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02841000 Y=0.09441000 Z=0.06156000 MULT= 8 ISPLIT= 8 -5: X=0.97159000 Y=0.90559000 Z=0.93844000 -5: X=0.15559000 Y=0.77841000 Z=0.81156000 -5: X=0.34441000 Y=0.72159000 Z=0.68844000 -5: X=0.97159000 Y=0.40559000 Z=0.06156000 -5: X=0.02841000 Y=0.59441000 Z=0.93844000 -5: X=0.34441000 Y=0.22159000 Z=0.31156000 -5: X=0.15559000 Y=0.27841000 Z=0.18844000 Mg NPT= 781 R0=.000100000 RMT= 1.91 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.45880000 Y=0.09950000 Z=0.08500000 MULT= 8 ISPLIT= 8 -6: X=0.54120000 Y=0.90050000 Z=0.91500000 -6: X=0.15050000 Y=0.20880000 Z=0.83500000 -6: X=0.34950000 Y=0.29120000 Z=0.66500000 -6: X=0.54120000 Y=0.40050000 Z=0.08500000 -6: X=0.45880000 Y=0.59950000 Z=0.91500000 -6: X=0.34950000 Y=0.79120000 Z=0.33500000 -6: X=0.15050000 Y=0.70880000 Z=0.16500000 N NPT= 781 R0=.000100000 RMT= 1.74 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=0.16920000 Y=0.15200000 Z=0.29780000 MULT= 8 ISPLIT= 8 -7: X=0.83080000 Y=0.84800000 Z=0.70220000 -7: X=0.09800000 Y=0.91920000 Z=0.04780000 -7: X=0.40200000 Y=0.58080000 Z=0.45220000 -7: X=0.83080000 Y=0.34800000 Z=0.29780000 -7: X=0.16920000 Y=0.65200000 Z=0.70220000 -7: X=0.40200000 Y=0.08080000 Z=0.54780000 -7: X=0.09800000 Y=0.41920000 Z=0.95220000 N NPT= 781 R0=.000100000 RMT= 1.74 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=0.17340000 Y=0.16380000 Z=0.56550000 MULT= 8 ISPLIT= 8 -8: X=0.82660000 Y=0.83620000 Z=0.43450000 -8: X=0.08620000 Y=0.92340000 Z=0.31550000 -8: X=0.41380000 Y=0.57660000 Z=0.18450000 -8: X=0.82660000 Y=0.33620000 Z=0.56550000 -8: X=0.17340000 Y=0.66380000 Z=0.43450000 -8: X=0.41380000 Y=0.07660000 Z=0.81550000 -8: X=0.08620000 Y=0.42340000 Z=0.68450000 N NPT= 781 R0=.000100000 RMT= 1.74 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=0.17760000 Y=0.19570000 Z=0.05070000 MULT= 8 ISPLIT= 8 -9: X=0.82240000 Y=0.80430000 Z=0.94930000 -9: X=0.05430000 Y=0.92760000 Z=0.80070000 -9: X=0.44570000 Y=0.57240000 Z=0.69930000 -9: X=0.82240000 Y=0.30430000 Z=0.05070000 -9: X=0.17760000 Y=0.69570000 Z=0.94930000 -9: X=0.44570000 Y=0.07240000 Z=0.30070000 -9: X=0.05430000 Y=0.42760000 Z=0.19930000 N NPT= 781 R0=.000100000 RMT= 1.74 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000