P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 22.100347 11.313790 18.309557 90.000000 90.000000 90.000000 ATOM -1: X=0.24420000 Y=0.25000000 Z=0.08560000 MULT= 4 ISPLIT= 8 -1: X=0.75580000 Y=0.75000000 Z=0.91440000 -1: X=0.74420000 Y=0.25000000 Z=0.41440000 -1: X=0.25580000 Y=0.75000000 Z=0.58560000 Te NPT= 781 R0=.000010000 RMT= 1.94 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00490000 Y=0.25000000 Z=0.70390000 MULT= 4 ISPLIT= 8 -2: X=0.99510000 Y=0.75000000 Z=0.29610000 -2: X=0.50490000 Y=0.25000000 Z=0.79610000 -2: X=0.49510000 Y=0.75000000 Z=0.20390000 K NPT= 781 R0=.000050000 RMT= 2.36 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.02820000 Y=0.25000000 Z=0.36990000 MULT= 4 ISPLIT= 8 -3: X=0.97180000 Y=0.75000000 Z=0.63010000 -3: X=0.52820000 Y=0.25000000 Z=0.13010000 -3: X=0.47180000 Y=0.75000000 Z=0.86990000 K NPT= 781 R0=.000050000 RMT= 2.36 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.46180000 Y=0.25000000 Z=0.45970000 MULT= 4 ISPLIT= 8 -4: X=0.53820000 Y=0.75000000 Z=0.54030000 -4: X=0.96180000 Y=0.25000000 Z=0.04030000 -4: X=0.03820000 Y=0.75000000 Z=0.95970000 K NPT= 781 R0=.000050000 RMT= 2.36 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.32410000 Y=0.25000000 Z=0.26050000 MULT= 4 ISPLIT= 8 -5: X=0.67590000 Y=0.75000000 Z=0.73950000 -5: X=0.82410000 Y=0.25000000 Z=0.23950000 -5: X=0.17590000 Y=0.75000000 Z=0.76050000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.66520000 Y=0.25000000 Z=0.59070000 MULT= 4 ISPLIT= 8 -6: X=0.33480000 Y=0.75000000 Z=0.40930000 -6: X=0.16520000 Y=0.25000000 Z=0.90930000 -6: X=0.83480000 Y=0.75000000 Z=0.09070000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.14730000 Y=0.01440000 Z=0.15890000 MULT= 8 ISPLIT= 8 -7: X=0.85270000 Y=0.98560000 Z=0.84110000 -7: X=0.64730000 Y=0.01440000 Z=0.34110000 -7: X=0.35270000 Y=0.98560000 Z=0.65890000 -7: X=0.35270000 Y=0.51440000 Z=0.65890000 -7: X=0.64730000 Y=0.48560000 Z=0.34110000 -7: X=0.85270000 Y=0.51440000 Z=0.84110000 -7: X=0.14730000 Y=0.48560000 Z=0.15890000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.34240000 Y=0.01420000 Z=0.02210000 MULT= 8 ISPLIT= 8 -8: X=0.65760000 Y=0.98580000 Z=0.97790000 -8: X=0.84240000 Y=0.01420000 Z=0.47790000 -8: X=0.15760000 Y=0.98580000 Z=0.52210000 -8: X=0.15760000 Y=0.51420000 Z=0.52210000 -8: X=0.84240000 Y=0.48580000 Z=0.47790000 -8: X=0.65760000 Y=0.51420000 Z=0.97790000 -8: X=0.34240000 Y=0.48580000 Z=0.02210000 O NPT= 781 R0=.000100000 RMT= 1.67 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=0.24390000 Y=0.50730000 Z=0.33500000 MULT= 8 ISPLIT= 8 -9: X=0.75610000 Y=0.49270000 Z=0.66500000 -9: X=0.74390000 Y=0.50730000 Z=0.16500000 -9: X=0.25610000 Y=0.49270000 Z=0.83500000 -9: X=0.25610000 Y=0.00730000 Z=0.83500000 -9: X=0.74390000 Y=0.99270000 Z=0.16500000 -9: X=0.75610000 Y=0.00730000 Z=0.66500000 -9: X=0.24390000 Y=0.99270000 Z=0.33500000 Li NPT= 781 R0=.000100000 RMT= 1.64 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24930000 Y=0.25000000 Z=0.58800000 MULT= 4 ISPLIT= 8 -10: X=0.75070000 Y=0.75000000 Z=0.41200000 -10: X=0.74930000 Y=0.25000000 Z=0.91200000 -10: X=0.25070000 Y=0.75000000 Z=0.08800000 Li NPT= 781 R0=.000100000 RMT= 1.64 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000