P LATTICE,NONEQUIV.ATOMS 11 124 P4/mcc MODE OF CALC=RELA unit=bohr 17.884368 17.884368 60.301161 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 -1: X=0.50000000 Y=0.00000000 Z=0.25000000 -1: X=0.50000000 Y=0.00000000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.43 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.04940000 MULT= 8 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.95060000 -2: X=0.50000000 Y=0.00000000 Z=0.04940000 -2: X=0.50000000 Y=0.00000000 Z=0.95060000 -2: X=0.00000000 Y=0.50000000 Z=0.54940000 -2: X=0.00000000 Y=0.50000000 Z=0.45060000 -2: X=0.50000000 Y=0.00000000 Z=0.54940000 -2: X=0.50000000 Y=0.00000000 Z=0.45060000 Nb NPT= 781 R0=.000010000 RMT= 2.43 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.15060000 MULT= 8 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.84940000 -3: X=0.50000000 Y=0.00000000 Z=0.15060000 -3: X=0.50000000 Y=0.00000000 Z=0.84940000 -3: X=0.00000000 Y=0.50000000 Z=0.65060000 -3: X=0.00000000 Y=0.50000000 Z=0.34940000 -3: X=0.50000000 Y=0.00000000 Z=0.65060000 -3: X=0.50000000 Y=0.00000000 Z=0.34940000 Nb NPT= 781 R0=.000010000 RMT= 2.43 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.07950000 MULT= 4 ISPLIT=-2 -4: X=0.50000000 Y=0.50000000 Z=0.92050000 -4: X=0.50000000 Y=0.50000000 Z=0.57950000 -4: X=0.50000000 Y=0.50000000 Z=0.42050000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37280000 Y=0.18410000 Z=0.09718000 MULT=16 ISPLIT= 8 -6: X=0.62720000 Y=0.81590000 Z=0.90282000 -6: X=0.81590000 Y=0.37280000 Z=0.09718000 -6: X=0.18410000 Y=0.62720000 Z=0.90282000 -6: X=0.62720000 Y=0.18410000 Z=0.59718000 -6: X=0.37280000 Y=0.81590000 Z=0.40282000 -6: X=0.62720000 Y=0.81590000 Z=0.09718000 -6: X=0.37280000 Y=0.18410000 Z=0.90282000 -6: X=0.81590000 Y=0.62720000 Z=0.59718000 -6: X=0.18410000 Y=0.37280000 Z=0.40282000 -6: X=0.18410000 Y=0.62720000 Z=0.09718000 -6: X=0.81590000 Y=0.37280000 Z=0.90282000 -6: X=0.37280000 Y=0.81590000 Z=0.59718000 -6: X=0.62720000 Y=0.18410000 Z=0.40282000 -6: X=0.18410000 Y=0.37280000 Z=0.59718000 -6: X=0.81590000 Y=0.62720000 Z=0.40282000 Se NPT= 781 R0=.000050000 RMT= 2.21 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=0.30840000 Y=0.12120000 Z=0.20354000 MULT=16 ISPLIT= 8 -7: X=0.69160000 Y=0.87880000 Z=0.79646000 -7: X=0.87880000 Y=0.30840000 Z=0.20354000 -7: X=0.12120000 Y=0.69160000 Z=0.79646000 -7: X=0.69160000 Y=0.12120000 Z=0.70354000 -7: X=0.30840000 Y=0.87880000 Z=0.29646000 -7: X=0.69160000 Y=0.87880000 Z=0.20354000 -7: X=0.30840000 Y=0.12120000 Z=0.79646000 -7: X=0.87880000 Y=0.69160000 Z=0.70354000 -7: X=0.12120000 Y=0.30840000 Z=0.29646000 -7: X=0.12120000 Y=0.69160000 Z=0.20354000 -7: X=0.87880000 Y=0.30840000 Z=0.79646000 -7: X=0.30840000 Y=0.87880000 Z=0.70354000 -7: X=0.69160000 Y=0.12120000 Z=0.29646000 -7: X=0.12120000 Y=0.30840000 Z=0.70354000 -7: X=0.87880000 Y=0.69160000 Z=0.29646000 Se NPT= 781 R0=.000050000 RMT= 2.21 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=0.22080000 Y=0.46360000 Z=0.19743000 MULT=16 ISPLIT= 8 -8: X=0.77920000 Y=0.53640000 Z=0.80257000 -8: X=0.53640000 Y=0.22080000 Z=0.19743000 -8: X=0.46360000 Y=0.77920000 Z=0.80257000 -8: X=0.77920000 Y=0.46360000 Z=0.69743000 -8: X=0.22080000 Y=0.53640000 Z=0.30257000 -8: X=0.77920000 Y=0.53640000 Z=0.19743000 -8: X=0.22080000 Y=0.46360000 Z=0.80257000 -8: X=0.53640000 Y=0.77920000 Z=0.69743000 -8: X=0.46360000 Y=0.22080000 Z=0.30257000 -8: X=0.46360000 Y=0.77920000 Z=0.19743000 -8: X=0.53640000 Y=0.22080000 Z=0.80257000 -8: X=0.22080000 Y=0.53640000 Z=0.69743000 -8: X=0.77920000 Y=0.46360000 Z=0.30257000 -8: X=0.46360000 Y=0.22080000 Z=0.69743000 -8: X=0.53640000 Y=0.77920000 Z=0.30257000 Se NPT= 781 R0=.000050000 RMT= 2.21 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=0.05000000 Y=0.28310000 Z=0.10327000 MULT=16 ISPLIT= 8 -9: X=0.95000000 Y=0.71690000 Z=0.89673000 -9: X=0.71690000 Y=0.05000000 Z=0.10327000 -9: X=0.28310000 Y=0.95000000 Z=0.89673000 -9: X=0.95000000 Y=0.28310000 Z=0.60327000 -9: X=0.05000000 Y=0.71690000 Z=0.39673000 -9: X=0.95000000 Y=0.71690000 Z=0.10327000 -9: X=0.05000000 Y=0.28310000 Z=0.89673000 -9: X=0.71690000 Y=0.95000000 Z=0.60327000 -9: X=0.28310000 Y=0.05000000 Z=0.39673000 -9: X=0.28310000 Y=0.95000000 Z=0.10327000 -9: X=0.71690000 Y=0.05000000 Z=0.89673000 -9: X=0.05000000 Y=0.71690000 Z=0.60327000 -9: X=0.95000000 Y=0.28310000 Z=0.39673000 -9: X=0.28310000 Y=0.05000000 Z=0.60327000 -9: X=0.71690000 Y=0.95000000 Z=0.39673000 Se NPT= 781 R0=.000050000 RMT= 2.21 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=0.20010000 Y=0.39250000 Z=0.00000000 MULT= 8 ISPLIT= 8 -10: X=0.79990000 Y=0.60750000 Z=0.00000000 -10: X=0.60750000 Y=0.20010000 Z=0.00000000 -10: X=0.39250000 Y=0.79990000 Z=0.00000000 -10: X=0.79990000 Y=0.39250000 Z=0.50000000 -10: X=0.20010000 Y=0.60750000 Z=0.50000000 -10: X=0.60750000 Y=0.79990000 Z=0.50000000 -10: X=0.39250000 Y=0.20010000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.21 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=0.27670000 Y=0.02020000 Z=0.00000000 MULT= 8 ISPLIT= 8 -11: X=0.72330000 Y=0.97980000 Z=0.00000000 -11: X=0.97980000 Y=0.27670000 Z=0.00000000 -11: X=0.02020000 Y=0.72330000 Z=0.00000000 -11: X=0.72330000 Y=0.02020000 Z=0.50000000 -11: X=0.27670000 Y=0.97980000 Z=0.50000000 -11: X=0.97980000 Y=0.72330000 Z=0.50000000 -11: X=0.02020000 Y=0.27670000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000