SrVO3 P LATTICE,NONEQUIV.ATOMS 3 221 Pm-3m MODE OF CALC=RELA unit=bohr 7.258438 7.258438 7.258438 90.000000 90.000000 90.000000 ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 V NPT= 781 R0=.000050000 RMT= 1.96 Z: 23.00000 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=0.00000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 3 ISPLIT=-2 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 48 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 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 3 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 4 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 5 -1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 6 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 7 -1 0 0 0.00000000 0 1 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 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 10 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 11 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 12 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 13 0 0 1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 14 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 15 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 16 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 17 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 18 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 19 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 20 0 0-1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 21 0 0 1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 22 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 23 0 1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 24 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 25 0-1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 26 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 27 0 0 1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 28 0 0-1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 29 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 30 0 1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 31 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 32 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 33 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 34 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 35 0 0 1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 36 0 0-1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 37 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 38 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 39 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 40 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 41 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 42 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 43 1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 44 1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 45 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 46 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 47 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 48