Sr2IrO4-000 P LATTICE,NONEQUIV.ATOMS: 1254_Pcca MODE OF CALC=RELA unit=ang 10.428268 10.428268 49.555243 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.00000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -1: X=0.25000000 Y=0.00000000 Z=0.87500000 -1: X=0.75000000 Y=0.00000000 Z=0.62500000 -1: X=0.25000000 Y=0.00000000 Z=0.37500000 Ir1 NPT= 781 R0=0.00000500 RMT= 2.00 Z: 77.0 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=0.50000000 Z=0.62500000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.50000000 Z=0.37500000 -2: X=0.25000000 Y=0.50000000 Z=0.12500000 -2: X=0.75000000 Y=0.50000000 Z=0.87500000 Ir2 NPT= 781 R0=0.00000500 RMT= 2.00 Z: 77.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.00000000 Z=0.94993200 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.00000000 Z=0.05006800 -3: X=0.75000000 Y=0.00000000 Z=0.44993200 -3: X=0.25000000 Y=0.00000000 Z=0.55006800 Sr3 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 38.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.50000000 Z=0.44993200 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.50000000 Z=0.55006800 -4: X=0.25000000 Y=0.50000000 Z=0.94993200 -4: X=0.75000000 Y=0.50000000 Z=0.05006800 Sr4 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 38.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.75000000 Y=0.50000000 Z=0.19993200 MULT= 4 ISPLIT= 8 -5: X=0.25000000 Y=0.50000000 Z=0.80006800 -5: X=0.75000000 Y=0.50000000 Z=0.69993200 -5: X=0.25000000 Y=0.50000000 Z=0.30006800 Sr5 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 38.0 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=0.00000000 Z=0.69993200 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.00000000 Z=0.30006800 -6: X=0.25000000 Y=0.00000000 Z=0.19993200 -6: X=0.75000000 Y=0.00000000 Z=0.80006800 Sr6 NPT= 781 R0=0.00001000 RMT= 2.31 Z: 38.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.75000000 Y=0.00000000 Z=0.04518000 MULT= 4 ISPLIT= 8 -7: X=0.25000000 Y=0.00000000 Z=0.95482000 -7: X=0.75000000 Y=0.00000000 Z=0.54518000 -7: X=0.25000000 Y=0.00000000 Z=0.45482000 O NPT= 781 R0=0.00010000 RMT= 1.77 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25000000 Y=0.50000000 Z=0.54518000 MULT= 4 ISPLIT= 8 -8: X=0.75000000 Y=0.50000000 Z=0.45482000 -8: X=0.25000000 Y=0.50000000 Z=0.04518000 -8: X=0.75000000 Y=0.50000000 Z=0.95482000 O NPT= 781 R0=0.00010000 RMT= 1.77 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.75000000 Y=0.50000000 Z=0.29518000 MULT= 4 ISPLIT= 8 -9: X=0.25000000 Y=0.50000000 Z=0.70482000 -9: X=0.75000000 Y=0.50000000 Z=0.79518000 -9: X=0.25000000 Y=0.50000000 Z=0.20482000 O NPT= 781 R0=0.00010000 RMT= 1.77 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.25000000 Y=0.00000000 Z=0.79518000 MULT= 4 ISPLIT= 8 -10: X=0.75000000 Y=0.00000000 Z=0.20482000 -10: X=0.25000000 Y=0.00000000 Z=0.29518000 -10: X=0.75000000 Y=0.00000000 Z=0.70482000 O NPT= 781 R0=0.00010000 RMT= 1.77 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.06021000 Y=0.31021000 Z=0.87500000 MULT= 8 ISPLIT= 8 -11: X=0.93979000 Y=0.68979000 Z=0.12500000 -11: X=0.56021000 Y=0.31021000 Z=0.12500000 -11: X=0.43979000 Y=0.68979000 Z=0.87500000 -11: X=0.43979000 Y=0.31021000 Z=0.37500000 -11: X=0.56021000 Y=0.68979000 Z=0.62500000 -11: X=0.93979000 Y=0.31021000 Z=0.62500000 -11: X=0.06021000 Y=0.68979000 Z=0.37500000 O NPT= 781 R0=0.00010000 RMT= 1.77 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.56021000 Y=0.81021000 Z=0.37500000 MULT= 8 ISPLIT= 8 -12: X=0.43979000 Y=0.18979000 Z=0.62500000 -12: X=0.06021000 Y=0.81021000 Z=0.62500000 -12: X=0.93979000 Y=0.18979000 Z=0.37500000 -12: X=0.93979000 Y=0.81021000 Z=0.87500000 -12: X=0.06021000 Y=0.18979000 Z=0.12500000 -12: X=0.43979000 Y=0.81021000 Z=0.12500000 -12: X=0.56021000 Y=0.18979000 Z=0.87500000 O NPT= 781 R0=0.00010000 RMT= 1.77 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 2 -1 0 0 0.50000000 0-1 0-0.00000000 0 0 1-0.00000000 3 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.50000000 4 -1 0 0 0.50000000 0 1 0-0.00000000 0 0 1 0.50000000 5 1 0 0 0.50000000 0-1 0-0.00000000 0 0-1 0.50000000 6 1 0 0 0.00000000 0-1 0-0.00000000 0 0 1 0.50000000 7 1 0 0 0.50000000 0 1 0 0.00000000 0 0-1-0.00000000 8