P LATTICE,NONEQUIV.ATOMS 21 29 Pca21 MODE OF CALC=RELA unit=bohr 27.073728 14.400091 46.544144 90.000000 90.000000 90.000000 ATOM -1: X=0.10476000 Y=0.51880000 Z=0.31876000 MULT= 4 ISPLIT= 8 -1: X=0.89524000 Y=0.48120000 Z=0.81876000 -1: X=0.39524000 Y=0.51880000 Z=0.81876000 -1: X=0.60476000 Y=0.48120000 Z=0.31876000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -2: X=0.13327000 Y=0.04330000 Z=0.32368000 MULT= 4 ISPLIT= 8 -2: X=0.86673000 Y=0.95670000 Z=0.82368000 -2: X=0.36673000 Y=0.04330000 Z=0.82368000 -2: X=0.63327000 Y=0.95670000 Z=0.32368000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -3: X=0.19145000 Y=0.27770000 Z=0.20104000 MULT= 4 ISPLIT= 8 -3: X=0.80855000 Y=0.72230000 Z=0.70104000 -3: X=0.30855000 Y=0.27770000 Z=0.70104000 -3: X=0.69145000 Y=0.72230000 Z=0.20104000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -4: X=0.35946000 Y=0.71840000 Z=0.30919000 MULT= 4 ISPLIT= 8 -4: X=0.64054000 Y=0.28160000 Z=0.80919000 -4: X=0.14054000 Y=0.71840000 Z=0.80919000 -4: X=0.85946000 Y=0.28160000 Z=0.30919000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -5: X=0.44150000 Y=0.01870000 Z=0.20288000 MULT= 4 ISPLIT= 8 -5: X=0.55850000 Y=0.98130000 Z=0.70288000 -5: X=0.05850000 Y=0.01870000 Z=0.70288000 -5: X=0.94150000 Y=0.98130000 Z=0.20288000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -6: X=0.44514000 Y=0.55800000 Z=0.18008000 MULT= 4 ISPLIT= 8 -6: X=0.55486000 Y=0.44200000 Z=0.68008000 -6: X=0.05486000 Y=0.55800000 Z=0.68008000 -6: X=0.94514000 Y=0.44200000 Z=0.18008000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -7: X=0.06851000 Y=0.06270000 Z=0.08373000 MULT= 4 ISPLIT= 8 -7: X=0.93149000 Y=0.93730000 Z=0.58373000 -7: X=0.43149000 Y=0.06270000 Z=0.58373000 -7: X=0.56851000 Y=0.93730000 Z=0.08373000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -8: X=0.51596000 Y=0.25670000 Z=0.45837000 MULT= 4 ISPLIT= 8 -8: X=0.48404000 Y=0.74330000 Z=0.95837000 -8: X=0.98404000 Y=0.25670000 Z=0.95837000 -8: X=0.01596000 Y=0.74330000 Z=0.45837000 Se NPT= 781 R0=.000050000 RMT= 2.18 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=0.81262000 Y=0.02930000 Z=0.45910000 MULT= 4 ISPLIT= 8 -9: X=0.18738000 Y=0.97070000 Z=0.95910000 -9: X=0.68738000 Y=0.02930000 Z=0.95910000 -9: X=0.31262000 Y=0.97070000 Z=0.45910000 Se NPT= 781 R0=.000050000 RMT= 2.18 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=0.10352000 Y=0.55740000 Z=0.07069000 MULT= 4 ISPLIT= 8 -10: X=0.89648000 Y=0.44260000 Z=0.57069000 -10: X=0.39648000 Y=0.55740000 Z=0.57069000 -10: X=0.60352000 Y=0.44260000 Z=0.07069000 Se NPT= 781 R0=.000050000 RMT= 2.18 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=0.26306000 Y=0.51800000 Z=0.44595000 MULT= 4 ISPLIT= 8 -11: X=0.73694000 Y=0.48200000 Z=0.94595000 -11: X=0.23694000 Y=0.51800000 Z=0.94595000 -11: X=0.76306000 Y=0.48200000 Z=0.44595000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -12: X=0.31415000 Y=0.30280000 Z=0.07240000 MULT= 4 ISPLIT= 8 -12: X=0.68585000 Y=0.69720000 Z=0.57240000 -12: X=0.18585000 Y=0.30280000 Z=0.57240000 -12: X=0.81415000 Y=0.69720000 Z=0.07240000 Se NPT= 781 R0=.000050000 RMT= 2.18 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 -13: X=0.07686000 Y=0.32900000 Z=0.13361000 MULT= 4 ISPLIT= 8 -13: X=0.92314000 Y=0.67100000 Z=0.63361000 -13: X=0.42314000 Y=0.32900000 Z=0.63361000 -13: X=0.57686000 Y=0.67100000 Z=0.13361000 Ge NPT= 781 R0=.000050000 RMT= 2.22 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.09860000 Y=0.27300000 Z=0.27826000 MULT= 4 ISPLIT= 8 -14: X=0.90140000 Y=0.72700000 Z=0.77826000 -14: X=0.40140000 Y=0.27300000 Z=0.77826000 -14: X=0.59860000 Y=0.72700000 Z=0.27826000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.45370000 Y=0.77210000 Z=0.24496000 MULT= 4 ISPLIT= 8 -15: X=0.54630000 Y=0.22790000 Z=0.74496000 -15: X=0.04630000 Y=0.77210000 Z=0.74496000 -15: X=0.95370000 Y=0.22790000 Z=0.24496000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.39300000 Y=0.16670000 Z=0.49877000 MULT= 4 ISPLIT= 8 -16: X=0.60700000 Y=0.83330000 Z=0.99877000 -16: X=0.10700000 Y=0.16670000 Z=0.99877000 -16: X=0.89300000 Y=0.83330000 Z=0.49877000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.20480000 Y=0.38790000 Z=0.01935000 MULT= 4 ISPLIT= 8 -17: X=0.79520000 Y=0.61210000 Z=0.51935000 -17: X=0.29520000 Y=0.38790000 Z=0.51935000 -17: X=0.70480000 Y=0.61210000 Z=0.01935000 P NPT= 781 R0=.000100000 RMT= 1.79 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.03627000 Y=0.26565000 Z=0.44182000 MULT= 4 ISPLIT= 8 -18: X=0.96373000 Y=0.73435000 Z=0.94182000 -18: X=0.46373000 Y=0.26565000 Z=0.94182000 -18: X=0.53627000 Y=0.73435000 Z=0.44182000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.37561000 Y=0.23027000 Z=0.33374000 MULT= 4 ISPLIT= 8 -19: X=0.62439000 Y=0.76973000 Z=0.83374000 -19: X=0.12439000 Y=0.23027000 Z=0.83374000 -19: X=0.87561000 Y=0.76973000 Z=0.33374000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.67862000 Y=0.21713000 Z=0.20761000 MULT= 4 ISPLIT= 8 -20: X=0.32138000 Y=0.78287000 Z=0.70761000 -20: X=0.82138000 Y=0.21713000 Z=0.70761000 -20: X=0.17862000 Y=0.78287000 Z=0.20761000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.82542000 Y=0.18243000 Z=0.06664000 MULT= 4 ISPLIT= 8 -21: X=0.17458000 Y=0.81757000 Z=0.56664000 -21: X=0.67458000 Y=0.18243000 Z=0.56664000 -21: X=0.32542000 Y=0.81757000 Z=0.06664000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000