P LATTICE,NONEQUIV.ATOMS 7 57 Pbcm MODE OF CALC=RELA unit=bohr 10.310346 10.472862 29.092334 90.000000 90.000000 90.000000 ATOM -1: X=0.26150000 Y=0.22210000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.73850000 Y=0.77790000 Z=0.75000000 -1: X=0.73850000 Y=0.72210000 Z=0.25000000 -1: X=0.26150000 Y=0.27790000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.32 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25630000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.74370000 Y=0.75000000 Z=0.00000000 -2: X=0.25630000 Y=0.25000000 Z=0.50000000 -2: X=0.74370000 Y=0.75000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.32 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.24420000 Y=0.72430000 Z=0.12500000 MULT= 8 ISPLIT= 8 -3: X=0.75580000 Y=0.27570000 Z=0.87500000 -3: X=0.24420000 Y=0.72430000 Z=0.37500000 -3: X=0.75580000 Y=0.27570000 Z=0.62500000 -3: X=0.75580000 Y=0.22430000 Z=0.12500000 -3: X=0.24420000 Y=0.77570000 Z=0.87500000 -3: X=0.75580000 Y=0.22430000 Z=0.37500000 -3: X=0.24420000 Y=0.77570000 Z=0.62500000 Nb NPT= 781 R0=.000010000 RMT= 1.86 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=0.67860000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.32140000 Y=0.75000000 Z=0.00000000 -4: X=0.67860000 Y=0.25000000 Z=0.50000000 -4: X=0.32140000 Y=0.75000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.04690000 Y=0.04620000 Z=0.10710000 MULT= 8 ISPLIT= 8 -5: X=0.95310000 Y=0.95380000 Z=0.89290000 -5: X=0.04690000 Y=0.04620000 Z=0.39290000 -5: X=0.95310000 Y=0.95380000 Z=0.60710000 -5: X=0.95310000 Y=0.54620000 Z=0.10710000 -5: X=0.04690000 Y=0.45380000 Z=0.89290000 -5: X=0.95310000 Y=0.54620000 Z=0.39290000 -5: X=0.04690000 Y=0.45380000 Z=0.60710000 O NPT= 781 R0=.000100000 RMT= 1.68 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 -6: X=0.45410000 Y=0.45940000 Z=0.14300000 MULT= 8 ISPLIT= 8 -6: X=0.54590000 Y=0.54060000 Z=0.85700000 -6: X=0.45410000 Y=0.45940000 Z=0.35700000 -6: X=0.54590000 Y=0.54060000 Z=0.64300000 -6: X=0.54590000 Y=0.95940000 Z=0.14300000 -6: X=0.45410000 Y=0.04060000 Z=0.85700000 -6: X=0.54590000 Y=0.95940000 Z=0.35700000 -6: X=0.45410000 Y=0.04060000 Z=0.64300000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.18200000 Y=0.77810000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.81800000 Y=0.22190000 Z=0.75000000 -7: X=0.81800000 Y=0.27810000 Z=0.25000000 -7: X=0.18200000 Y=0.72190000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000