P LATTICE,NONEQUIV.ATOMS 20 11 P21/m MODE OF CALC=RELA unit=bohr 75.834710 11.701184 8.876044 90.000000 90.000000 94.210000 ATOM -1: X=0.54120000 Y=0.74800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.45880000 Y=0.25200000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.64370000 Y=0.58100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.35630000 Y=0.41900000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.74330000 Y=0.87300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.25670000 Y=0.12700000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.84200000 Y=0.66200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.15800000 Y=0.33800000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.94190000 Y=0.49900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.05810000 Y=0.50100000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04010000 Y=0.77400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.95990000 Y=0.22600000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.14120000 Y=0.05300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.85880000 Y=0.94700000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24280000 Y=0.86900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.75720000 Y=0.13100000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.34190000 Y=0.65300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.65810000 Y=0.34700000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.44420000 Y=0.95700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.55580000 Y=0.04300000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.51620000 Y=0.26500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.48380000 Y=0.73500000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.61350000 Y=0.06600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.38650000 Y=0.93400000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.71430000 Y=0.35800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.28570000 Y=0.64200000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.81370000 Y=0.15300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.18630000 Y=0.84700000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.91500000 Y=0.98500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.08500000 Y=0.01500000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.01490000 Y=0.26100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.98510000 Y=0.73900000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.11490000 Y=0.53100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.88510000 Y=0.46900000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.21420000 Y=0.34700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.78580000 Y=0.65300000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.31240000 Y=0.14900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -19: X=0.68760000 Y=0.85100000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.41310000 Y=0.44700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -20: X=0.58690000 Y=0.55300000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000