#VESTA_FORMAT_VERSION 3.1.9 MAGNETIC_CRYSTAL TITLE 5yOhtAoR GROUP 1 1 Custom SYMOP 0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 1 0.000000 0.000000 0.500000 -1 0 0 0 1 0 0 0 -1 1 0.000000 0.000000 0.000000 -1 0 0 0 -1 0 0 0 -1 1 0.000000 0.000000 0.500000 1 0 0 0 -1 0 0 0 1 1 0.000000 0.000000 0.000000 1 0 0 0 -1 0 0 0 -1 -1 0.000000 0.000000 0.500000 -1 0 0 0 -1 0 0 0 1 -1 0.000000 0.000000 0.000000 -1 0 0 0 1 0 0 0 1 -1 0.000000 0.000000 0.500000 1 0 0 0 1 0 0 0 -1 -1 0.500000 0.500000 0.000000 1 0 0 0 1 0 0 0 1 1 0.500000 0.500000 0.500000 -1 0 0 0 1 0 0 0 -1 1 0.500000 0.500000 0.000000 -1 0 0 0 -1 0 0 0 -1 1 0.500000 0.500000 0.500000 1 0 0 0 -1 0 0 0 1 1 -0.500000 -0.500000 0.000000 1 0 0 0 -1 0 0 0 -1 -1 -0.500000 -0.500000 0.500000 -1 0 0 0 -1 0 0 0 1 -1 -0.500000 -0.500000 0.000000 -1 0 0 0 1 0 0 0 1 -1 -0.500000 -0.500000 0.500000 1 0 0 0 1 0 0 0 -1 -1 -1.0 -1.0 -1.0 0 0 0 0 0 0 0 0 0 TRANM 0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 LTRANSL -1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 LORIENT -1 0 0 0 0 1.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 LMATRIX 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 CELLP 3.147200 9.865500 7.301800 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Ca Ca1 1.0000 0.000000 0.749200 0.250000 4 - 0.000000 0.000000 0.000000 0.00 2 Ir Ir1 1.0000 0.000000 0.000000 0.000000 4 - 0.000000 0.000000 0.000000 0.00 3 O O1 1.0000 0.000000 0.077900 0.250000 4 - 0.000000 0.000000 0.000000 0.00 4 O O2 1.0000 0.000000 0.365800 0.445200 8 - 0.000000 0.000000 0.000000 0.00 0 0 0 0 0 0 0 THERI 0 1 Ca1 1.000000 2 Ir1 1.000000 3 O1 1.000000 4 O2 1.000000 0 0 0 SHAPE 0 0 0 0 0.000000 0 192 192 192 192 BOUND 0 1 0 1 0 1 0 0 0 0 0 SBOND 1 Ir O 0.00000 3.00000 0 1 1 0 1 0.250 1.000 180 180 180 0 0 0 0 SITET 1 Ca1 1.3000 90 150 189 90 150 189 100 0 2 Ir1 1.3600 201 206 114 201 206 114 100 0 3 O1 0.3000 254 3 0 254 3 0 100 0 4 O2 0.3000 254 3 0 254 3 0 100 0 0 0 0 0 0 0 VECTR 1 0.00000 0.00000 1.00000 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 VECTT 1 0.500 255 0 0 1 0 0 0 0 0 SPLAN 0 0 0 0 LBLAT -1 LBLSP -1 DLATM -1 DLBND -1 DLPLY -1 PLN2D 0 0 0 0 ATOMT 1 Ca 1.3000 90 150 189 90 150 189 100 2 Ir 1.3600 201 206 114 201 206 114 100 3 O 0.3000 254 3 0 254 3 0 100 0 0 0 0 0 0 SCENE 0.345141 0.046546 0.937396 0.000000 0.117793 0.988724 -0.092465 0.000000 -0.931130 0.142332 0.335766 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 0.909 HBOND 0 2 STYLE DISPF 147551 MODEL 2 1 0 SURFS 0 1 1 SECTS 96 1 FORMS 0 1 ATOMS 0 0 1 BONDS 1 POLYS 2 VECTS 1.500000 FORMP 1 1.0 0 0 0 ATOMP 24 24 0 50 2.0 0 BONDP 1 16 0.250 1.000 180 180 180 POLYP 100 1 1.000 133 133 133 ISURF 0 0 0 0 TEX3P 1 0.00000E+00 1.00000E+00 SECTP 1 0.00000E+00 1.00000E+00 0.00000E+00 HKLPP 192 1 1.000 255 0 255 UCOLP 0 1 1.000 0 0 0 COMPS 1 LABEL 1 12 1.000 0 PROJT 0 0.962 BKGRC 255 255 255 DPTHQ 1 -0.5000 3.5000 LIGHT0 1 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 -1.000000 26 26 26 255 179 179 179 255 255 255 255 255 LIGHT1 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 LIGHT2 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 LIGHT3 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 ATOMM 204 204 204 255 25.600 BONDM 255 255 255 255 128.000 POLYM 255 255 255 255 128.000 SURFM 0 0 0 255 128.000 FORMM 255 255 255 255 128.000 HKLPM 255 255 255 255 128.000