P LATTICE,NONEQUIV.ATOMS 6 129 P4/nmm MODE OF CALC=RELA unit=bohr 10.973640 10.973640 15.643720 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=15 -1: X=0.25000000 Y=0.75000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25462000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.75000000 Z=0.74538000 Ta NPT= 781 R0=.000005000 RMT= 2.00000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.76230000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.75000000 Z=0.23770000 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=15 -4: X=0.25000000 Y=0.75000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02240000 Y=0.02240000 Z=0.32380000 MULT= 8 ISPLIT=15 -5: X=0.97760000 Y=0.97760000 Z=0.67620000 -5: X=0.47760000 Y=0.02240000 Z=0.32380000 -5: X=0.52240000 Y=0.97760000 Z=0.67620000 -5: X=0.47760000 Y=0.47760000 Z=0.32380000 -5: X=0.52240000 Y=0.52240000 Z=0.67620000 -5: X=0.02240000 Y=0.47760000 Z=0.32380000 -5: X=0.97760000 Y=0.52240000 Z=0.67620000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.25000000 Y=0.25000000 Z=0.03360000 MULT= 2 ISPLIT=15 -6: X=0.75000000 Y=0.75000000 Z=0.96640000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000