La2CuO4 B LATTICE,NONEQUIV.ATOMS 4 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.155637 7.155637 24.808325 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Cu NPT= 781 R0=.000050000 RMT= 1.88 Z: 29.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.63866000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.36134000 La NPT= 781 R0=.000010000 RMT= 2.34 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 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.00000000 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 -4: X=0.00000000 Y=0.00000000 Z=0.81770000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.18230000 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 16 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 2 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 3 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 4 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 5 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 6 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 7 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 8 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 9 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 10 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 11 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 12 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 13 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 14 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 15 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 16