P LATTICE,NONEQUIV.ATOMS 5 57 Pbcm MODE OF CALC=RELA unit=bohr 8.919507 17.347686 21.240522 90.000000 90.000000 90.000000 ATOM -1: X=0.38720000 Y=0.05580000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.61280000 Y=0.94420000 Z=0.75000000 -1: X=0.61280000 Y=0.55580000 Z=0.25000000 -1: X=0.38720000 Y=0.44420000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 1.81 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 -2: X=0.00350000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.99650000 Y=0.75000000 Z=0.00000000 -2: X=0.00350000 Y=0.25000000 Z=0.50000000 -2: X=0.99650000 Y=0.75000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.45 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.12240000 Y=0.51400000 Z=0.62840000 MULT= 8 ISPLIT= 8 -3: X=0.87760000 Y=0.48600000 Z=0.37160000 -3: X=0.12240000 Y=0.51400000 Z=0.87160000 -3: X=0.87760000 Y=0.48600000 Z=0.12840000 -3: X=0.87760000 Y=0.01400000 Z=0.62840000 -3: X=0.12240000 Y=0.98600000 Z=0.37160000 -3: X=0.87760000 Y=0.01400000 Z=0.87160000 -3: X=0.12240000 Y=0.98600000 Z=0.12840000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.53980000 Y=0.18550000 Z=0.12720000 MULT= 8 ISPLIT= 8 -4: X=0.46020000 Y=0.81450000 Z=0.87280000 -4: X=0.53980000 Y=0.18550000 Z=0.37280000 -4: X=0.46020000 Y=0.81450000 Z=0.62720000 -4: X=0.46020000 Y=0.68550000 Z=0.12720000 -4: X=0.53980000 Y=0.31450000 Z=0.87280000 -4: X=0.46020000 Y=0.68550000 Z=0.37280000 -4: X=0.53980000 Y=0.31450000 Z=0.62720000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12130000 Y=0.20200000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.87870000 Y=0.79800000 Z=0.75000000 -5: X=0.87870000 Y=0.70200000 Z=0.25000000 -5: X=0.12130000 Y=0.29800000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.64 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000