P LATTICE,NONEQUIV.ATOMS 11 61 Pbca MODE OF CALC=RELA unit=bohr 24.443608 26.856788 24.572109 90.000000 90.000000 90.000000 ATOM -1: X=0.00610000 Y=0.44890000 Z=0.13430000 MULT= 8 ISPLIT=15 -1: X=0.99390000 Y=0.55110000 Z=0.86570000 -1: X=0.50610000 Y=0.44890000 Z=0.36570000 -1: X=0.49390000 Y=0.55110000 Z=0.63430000 -1: X=0.49390000 Y=0.94890000 Z=0.13430000 -1: X=0.50610000 Y=0.05110000 Z=0.86570000 -1: X=0.99390000 Y=0.94890000 Z=0.36570000 -1: X=0.00610000 Y=0.05110000 Z=0.63430000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.44110000 Y=0.11340000 Z=0.04820000 MULT= 8 ISPLIT=15 -2: X=0.55890000 Y=0.88660000 Z=0.95180000 -2: X=0.94110000 Y=0.11340000 Z=0.45180000 -2: X=0.05890000 Y=0.88660000 Z=0.54820000 -2: X=0.05890000 Y=0.61340000 Z=0.04820000 -2: X=0.94110000 Y=0.38660000 Z=0.95180000 -2: X=0.55890000 Y=0.61340000 Z=0.45180000 -2: X=0.44110000 Y=0.38660000 Z=0.54820000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13340000 Y=0.04850000 Z=0.47210000 MULT= 8 ISPLIT=15 -3: X=0.86660000 Y=0.95150000 Z=0.52790000 -3: X=0.63340000 Y=0.04850000 Z=0.02790000 -3: X=0.36660000 Y=0.95150000 Z=0.97210000 -3: X=0.36660000 Y=0.54850000 Z=0.47210000 -3: X=0.63340000 Y=0.45150000 Z=0.52790000 -3: X=0.86660000 Y=0.54850000 Z=0.02790000 -3: X=0.13340000 Y=0.45150000 Z=0.97210000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03830000 Y=0.37240000 Z=0.32180000 MULT= 8 ISPLIT=15 -4: X=0.96170000 Y=0.62760000 Z=0.67820000 -4: X=0.53830000 Y=0.37240000 Z=0.17820000 -4: X=0.46170000 Y=0.62760000 Z=0.82180000 -4: X=0.46170000 Y=0.87240000 Z=0.32180000 -4: X=0.53830000 Y=0.12760000 Z=0.67820000 -4: X=0.96170000 Y=0.87240000 Z=0.17820000 -4: X=0.03830000 Y=0.12760000 Z=0.82180000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.35730000 Y=0.27650000 Z=0.11550000 MULT= 8 ISPLIT=15 -5: X=0.64270000 Y=0.72350000 Z=0.88450000 -5: X=0.85730000 Y=0.27650000 Z=0.38450000 -5: X=0.14270000 Y=0.72350000 Z=0.61550000 -5: X=0.14270000 Y=0.77650000 Z=0.11550000 -5: X=0.85730000 Y=0.22350000 Z=0.88450000 -5: X=0.64270000 Y=0.77650000 Z=0.38450000 -5: X=0.35730000 Y=0.22350000 Z=0.61550000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.32270000 Y=0.12170000 Z=0.42760000 MULT= 8 ISPLIT=15 -6: X=0.67730000 Y=0.87830000 Z=0.57240000 -6: X=0.82270000 Y=0.12170000 Z=0.07240000 -6: X=0.17730000 Y=0.87830000 Z=0.92760000 -6: X=0.17730000 Y=0.62170000 Z=0.42760000 -6: X=0.82270000 Y=0.37830000 Z=0.57240000 -6: X=0.67730000 Y=0.62170000 Z=0.07240000 -6: X=0.32270000 Y=0.37830000 Z=0.92760000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06640000 Y=0.11050000 Z=0.28750000 MULT= 8 ISPLIT=15 -7: X=0.93360000 Y=0.88950000 Z=0.71250000 -7: X=0.56640000 Y=0.11050000 Z=0.21250000 -7: X=0.43360000 Y=0.88950000 Z=0.78750000 -7: X=0.43360000 Y=0.61050000 Z=0.28750000 -7: X=0.56640000 Y=0.38950000 Z=0.71250000 -7: X=0.93360000 Y=0.61050000 Z=0.21250000 -7: X=0.06640000 Y=0.38950000 Z=0.78750000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.31300000 Y=0.38350000 Z=0.38600000 MULT= 8 ISPLIT=15 -8: X=0.68700000 Y=0.61650000 Z=0.61400000 -8: X=0.81300000 Y=0.38350000 Z=0.11400000 -8: X=0.18700000 Y=0.61650000 Z=0.88600000 -8: X=0.18700000 Y=0.88350000 Z=0.38600000 -8: X=0.81300000 Y=0.11650000 Z=0.61400000 -8: X=0.68700000 Y=0.88350000 Z=0.11400000 -8: X=0.31300000 Y=0.11650000 Z=0.88600000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.08050000 Y=0.28560000 Z=0.05780000 MULT= 8 ISPLIT=15 -9: X=0.91950000 Y=0.71440000 Z=0.94220000 -9: X=0.58050000 Y=0.28560000 Z=0.44220000 -9: X=0.41950000 Y=0.71440000 Z=0.55780000 -9: X=0.41950000 Y=0.78560000 Z=0.05780000 -9: X=0.58050000 Y=0.21440000 Z=0.94220000 -9: X=0.91950000 Y=0.78560000 Z=0.44220000 -9: X=0.08050000 Y=0.21440000 Z=0.55780000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.29870000 Y=0.01540000 Z=0.15550000 MULT= 8 ISPLIT=15 -10: X=0.70130000 Y=0.98460000 Z=0.84450000 -10: X=0.79870000 Y=0.01540000 Z=0.34450000 -10: X=0.20130000 Y=0.98460000 Z=0.65550000 -10: X=0.20130000 Y=0.51540000 Z=0.15550000 -10: X=0.79870000 Y=0.48460000 Z=0.84450000 -10: X=0.70130000 Y=0.51540000 Z=0.34450000 -10: X=0.29870000 Y=0.48460000 Z=0.65550000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -11: X=0.50000000 Y=0.00000000 Z=0.50000000 -11: X=0.50000000 Y=0.50000000 Z=0.00000000 -11: X=0.00000000 Y=0.50000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000