P LATTICE,NONEQUIV.ATOMS 11 61 Pbca MODE OF CALC=RELA unit=bohr 23.776534 23.812439 26.641359 90.000000 90.000000 90.000000 ATOM -1: X=0.13632000 Y=0.00813000 Z=0.44873000 MULT= 8 ISPLIT=15 -1: X=0.86368000 Y=0.99187000 Z=0.55127000 -1: X=0.63632000 Y=0.00813000 Z=0.05127000 -1: X=0.36368000 Y=0.99187000 Z=0.94873000 -1: X=0.36368000 Y=0.50813000 Z=0.44873000 -1: X=0.63632000 Y=0.49187000 Z=0.55127000 -1: X=0.86368000 Y=0.50813000 Z=0.05127000 -1: X=0.13632000 Y=0.49187000 Z=0.94873000 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=0.04879000 Y=0.43882000 Z=0.11220000 MULT= 8 ISPLIT=15 -2: X=0.95121000 Y=0.56118000 Z=0.88780000 -2: X=0.54879000 Y=0.43882000 Z=0.38780000 -2: X=0.45121000 Y=0.56118000 Z=0.61220000 -2: X=0.45121000 Y=0.93882000 Z=0.11220000 -2: X=0.54879000 Y=0.06118000 Z=0.88780000 -2: X=0.95121000 Y=0.93882000 Z=0.38780000 -2: X=0.04879000 Y=0.06118000 Z=0.61220000 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=0.46935000 Y=0.13441000 Z=0.04871000 MULT= 8 ISPLIT=15 -3: X=0.53065000 Y=0.86559000 Z=0.95129000 -3: X=0.96935000 Y=0.13441000 Z=0.45129000 -3: X=0.03065000 Y=0.86559000 Z=0.54871000 -3: X=0.03065000 Y=0.63441000 Z=0.04871000 -3: X=0.96935000 Y=0.36559000 Z=0.95129000 -3: X=0.53065000 Y=0.63441000 Z=0.45129000 -3: X=0.46935000 Y=0.36559000 Z=0.54871000 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=0.32587000 Y=0.04476000 Z=0.36609000 MULT= 8 ISPLIT=15 -4: X=0.67413000 Y=0.95524000 Z=0.63391000 -4: X=0.82587000 Y=0.04476000 Z=0.13391000 -4: X=0.17413000 Y=0.95524000 Z=0.86609000 -4: X=0.17413000 Y=0.54476000 Z=0.36609000 -4: X=0.82587000 Y=0.45524000 Z=0.63391000 -4: X=0.67413000 Y=0.54476000 Z=0.13391000 -4: X=0.32587000 Y=0.45524000 Z=0.86609000 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=0.11706000 Y=0.35412000 Z=0.27913000 MULT= 8 ISPLIT=15 -5: X=0.88294000 Y=0.64588000 Z=0.72087000 -5: X=0.61706000 Y=0.35412000 Z=0.22087000 -5: X=0.38294000 Y=0.64588000 Z=0.77913000 -5: X=0.38294000 Y=0.85412000 Z=0.27913000 -5: X=0.61706000 Y=0.14588000 Z=0.72087000 -5: X=0.88294000 Y=0.85412000 Z=0.22087000 -5: X=0.11706000 Y=0.14588000 Z=0.77913000 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=0.41986000 Y=0.32648000 Z=0.12686000 MULT= 8 ISPLIT=15 -6: X=0.58014000 Y=0.67352000 Z=0.87314000 -6: X=0.91986000 Y=0.32648000 Z=0.37314000 -6: X=0.08014000 Y=0.67352000 Z=0.62686000 -6: X=0.08014000 Y=0.82648000 Z=0.12686000 -6: X=0.91986000 Y=0.17352000 Z=0.87314000 -6: X=0.58014000 Y=0.82648000 Z=0.37314000 -6: X=0.41986000 Y=0.17352000 Z=0.62686000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -7: X=0.50000000 Y=0.00000000 Z=0.50000000 -7: X=0.50000000 Y=0.50000000 Z=0.00000000 -7: 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 ATOM -8: X=0.28990000 Y=0.06200000 Z=0.10383000 MULT= 8 ISPLIT=15 -8: X=0.71010000 Y=0.93800000 Z=0.89617000 -8: X=0.78990000 Y=0.06200000 Z=0.39617000 -8: X=0.21010000 Y=0.93800000 Z=0.60383000 -8: X=0.21010000 Y=0.56200000 Z=0.10383000 -8: X=0.78990000 Y=0.43800000 Z=0.89617000 -8: X=0.71010000 Y=0.56200000 Z=0.39617000 -8: X=0.28990000 Y=0.43800000 Z=0.60383000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.38680000 Y=0.31920000 Z=0.39016000 MULT= 8 ISPLIT=15 -9: X=0.61320000 Y=0.68080000 Z=0.60984000 -9: X=0.88680000 Y=0.31920000 Z=0.10984000 -9: X=0.11320000 Y=0.68080000 Z=0.89016000 -9: X=0.11320000 Y=0.81920000 Z=0.39016000 -9: X=0.88680000 Y=0.18080000 Z=0.60984000 -9: X=0.61320000 Y=0.81920000 Z=0.10984000 -9: X=0.38680000 Y=0.18080000 Z=0.89016000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.05460000 Y=0.07760000 Z=0.29543000 MULT= 8 ISPLIT=15 -10: X=0.94540000 Y=0.92240000 Z=0.70457000 -10: X=0.55460000 Y=0.07760000 Z=0.20457000 -10: X=0.44540000 Y=0.92240000 Z=0.79543000 -10: X=0.44540000 Y=0.57760000 Z=0.29543000 -10: X=0.55460000 Y=0.42240000 Z=0.70457000 -10: X=0.94540000 Y=0.57760000 Z=0.20457000 -10: X=0.05460000 Y=0.42240000 Z=0.79543000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.15050000 Y=0.30050000 Z=0.01345000 MULT= 8 ISPLIT=15 -11: X=0.84950000 Y=0.69950000 Z=0.98655000 -11: X=0.65050000 Y=0.30050000 Z=0.48655000 -11: X=0.34950000 Y=0.69950000 Z=0.51345000 -11: X=0.34950000 Y=0.80050000 Z=0.01345000 -11: X=0.65050000 Y=0.19950000 Z=0.98655000 -11: X=0.84950000 Y=0.80050000 Z=0.48655000 -11: X=0.15050000 Y=0.19950000 Z=0.51345000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000