P LATTICE,NONEQUIV.ATOMS 10 19 P212121 MODE OF CALC=RELA unit=bohr 8.758881 32.011961 34.185146 90.000000 90.000000 90.000000 ATOM -1: X=0.23200000 Y=0.10560000 Z=0.59480000 MULT= 4 ISPLIT= 8 -1: X=0.26800000 Y=0.89440000 Z=0.09480000 -1: X=0.73200000 Y=0.39440000 Z=0.40520000 -1: X=0.76800000 Y=0.60560000 Z=0.90520000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26110000 Y=0.04070000 Z=0.33190000 MULT= 4 ISPLIT= 8 -2: X=0.23890000 Y=0.95930000 Z=0.83190000 -2: X=0.76110000 Y=0.45930000 Z=0.66810000 -2: X=0.73890000 Y=0.54070000 Z=0.16810000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.72000000 Y=0.12830000 Z=0.02720000 MULT= 4 ISPLIT= 8 -3: X=0.78000000 Y=0.87170000 Z=0.52720000 -3: X=0.22000000 Y=0.37170000 Z=0.97280000 -3: X=0.28000000 Y=0.62830000 Z=0.47280000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21490000 Y=0.28520000 Z=0.19940000 MULT= 4 ISPLIT= 8 -4: X=0.28510000 Y=0.71480000 Z=0.69940000 -4: X=0.71490000 Y=0.21480000 Z=0.80060000 -4: X=0.78510000 Y=0.78520000 Z=0.30060000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.77960000 Y=0.32570000 Z=0.09360000 MULT= 4 ISPLIT= 8 -5: X=0.72040000 Y=0.67430000 Z=0.59360000 -5: X=0.27960000 Y=0.17430000 Z=0.90640000 -5: X=0.22040000 Y=0.82570000 Z=0.40640000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.20290000 Y=0.23570000 Z=0.43840000 MULT= 4 ISPLIT= 8 -6: X=0.29710000 Y=0.76430000 Z=0.93840000 -6: X=0.70290000 Y=0.26430000 Z=0.56160000 -6: X=0.79710000 Y=0.73570000 Z=0.06160000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.26810000 Y=0.10120000 Z=0.13060000 MULT= 4 ISPLIT= 8 -7: X=0.23190000 Y=0.89880000 Z=0.63060000 -7: X=0.76810000 Y=0.39880000 Z=0.86940000 -7: X=0.73190000 Y=0.60120000 Z=0.36940000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.23490000 Y=0.43540000 Z=0.27010000 MULT= 4 ISPLIT= 8 -8: X=0.26510000 Y=0.56460000 Z=0.77010000 -8: X=0.73490000 Y=0.06460000 Z=0.72990000 -8: X=0.76510000 Y=0.93540000 Z=0.22990000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.25440000 Y=0.52850000 Z=0.02650000 MULT= 4 ISPLIT= 8 -9: X=0.24560000 Y=0.47150000 Z=0.52650000 -9: X=0.75440000 Y=0.97150000 Z=0.97350000 -9: X=0.74560000 Y=0.02850000 Z=0.47350000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.19060000 Y=0.71060000 Z=0.19470000 MULT= 4 ISPLIT= 8 -10: X=0.30940000 Y=0.28940000 Z=0.69470000 -10: X=0.69060000 Y=0.78940000 Z=0.80530000 -10: X=0.80940000 Y=0.21060000 Z=0.30530000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000