P LATTICE,NONEQUIV.ATOMS 12 11 P21/m MODE OF CALC=RELA unit=bohr 13.982084 10.038225 25.796651 90.000000 90.000000108.900000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.02 Z: 40.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.18 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.31430000 Y=0.16410000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.68570000 Y=0.83590000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.18 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11550000 Y=0.56850000 Z=0.13960000 MULT= 4 ISPLIT= 8 -4: X=0.88450000 Y=0.43150000 Z=0.86040000 -4: X=0.88450000 Y=0.43150000 Z=0.63960000 -4: X=0.11550000 Y=0.56850000 Z=0.36040000 Si NPT= 781 R0=.000100000 RMT= 1.37 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.31760000 Y=0.43300000 Z=0.63740000 MULT= 4 ISPLIT= 8 -5: X=0.68240000 Y=0.56700000 Z=0.36260000 -5: X=0.68240000 Y=0.56700000 Z=0.13740000 -5: X=0.31760000 Y=0.43300000 Z=0.86260000 Si NPT= 781 R0=.000100000 RMT= 1.37 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.54620000 Y=0.26840000 Z=0.11810000 MULT= 4 ISPLIT= 8 -6: X=0.45380000 Y=0.73160000 Z=0.88190000 -6: X=0.45380000 Y=0.73160000 Z=0.61810000 -6: X=0.54620000 Y=0.26840000 Z=0.38190000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.18640000 Y=0.69230000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.81360000 Y=0.30770000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.34330000 Y=0.20560000 Z=0.56780000 MULT= 4 ISPLIT= 8 -8: X=0.65670000 Y=0.79440000 Z=0.43220000 -8: X=0.65670000 Y=0.79440000 Z=0.06780000 -8: X=0.34330000 Y=0.20560000 Z=0.93220000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.24460000 Y=0.78890000 Z=0.06560000 MULT= 4 ISPLIT= 8 -9: X=0.75540000 Y=0.21110000 Z=0.93440000 -9: X=0.75540000 Y=0.21110000 Z=0.56560000 -9: X=0.24460000 Y=0.78890000 Z=0.43440000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.63680000 Y=0.62720000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.36320000 Y=0.37280000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.12200000 Y=0.27610000 Z=0.13230000 MULT= 4 ISPLIT= 8 -11: X=0.87800000 Y=0.72390000 Z=0.86770000 -11: X=0.87800000 Y=0.72390000 Z=0.63230000 -11: X=0.12200000 Y=0.27610000 Z=0.36770000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.09430000 Y=0.40280000 Z=0.62310000 MULT= 4 ISPLIT= 8 -12: X=0.90570000 Y=0.59720000 Z=0.37690000 -12: X=0.90570000 Y=0.59720000 Z=0.12310000 -12: X=0.09430000 Y=0.40280000 Z=0.87690000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000