#VESTA_FORMAT_VERSION 3.5.4 MAGNETIC_CRYSTAL TITLE "Pr2 Ni1 Ir1 O6" GROUP 14 75 P2_1/c PSPGR 14 1 P 2_1/n SYMOP 0.000000 0.000000 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 0.000000 0.000000 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 -0.000000 -0.000000 -0.000000 1 0 0 0 1 0 1 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 5.469700 5.671800 7.785200 90.000000 90.010002 90.000000 0.000200 0.000200 0.000300 0.000000 0.020000 0.000000 STRUC 1 Ni Ni1 1.0000 0.000000 0.000000 0.500000 2d -1 0.000000 0.000000 0.000000 0.00 2 Ir Ir1 1.0000 0.000000 0.000000 0.000000 2a -1 0.000000 0.000000 0.000000 0.00 3 Pr Pr1 1.0000 0.016100 0.561000 0.759000 4e 1 0.000900 0.000400 0.002000 0.00 4 O O1 1.0000 0.097400 0.026100 0.260000 4e 1 0.000500 0.000600 0.001000 0.00 5 O O2 1.0000 0.201000 0.286500 -0.053000 4e 1 0.002000 0.000800 0.000800 0.00 6 O O3 1.0000 0.197000 0.310500 0.547000 4e 1 0.002000 0.000800 0.001000 0.00 0 0 0 0 0 0 0 THERI 1 1 Ni1 0.000000 2 Ir1 0.000000 3 Pr1 0.000000 4 O1 0.000000 5 O2 0.000000 6 O3 0.000000 0 0 0 SHAPE 0 0 0 0 0.000000 0 192 192 192 192 BOUND -0.1 1.1 -0.1 1.1 0 1 0 0 0 0 0 SBOND 1 Ir O 0.00000 2.27746 0 1 1 0 1 0.250 2.000 127 127 127 2 Ni O 0.00000 2.28149 0 1 1 0 1 0.250 2.000 127 127 127 0 0 0 0 SITET 1 Ni1 1.2500 183 187 189 183 187 189 100 0 2 Ir1 0.8000 201 206 114 201 206 114 100 0 3 Pr1 1.2000 252 225 5 252 225 5 100 0 4 O1 0.4000 254 3 0 254 3 0 100 0 5 O2 0.4000 254 3 0 254 3 0 100 0 6 O3 0.4000 254 3 0 254 3 0 100 0 0 0 0 0 0 0 VECTR 1 0.64000 1.40000 0.00000 0 1 0 0 0 0 0 0 0 0 0 2 0.23000 -0.34000 0.00000 0 2 0 0 0 0 0 0 0 0 0 3 0.07000 0.13000 0.00000 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 VECTT 1 0.500 255 0 0 3 2 0.500 255 0 0 3 3 0.500 255 0 0 3 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 Ni 1.2500 183 187 189 183 187 189 100 2 Ir 0.8000 201 206 114 201 206 114 100 3 Pr 1.2000 252 225 5 252 225 5 100 4 O 0.4000 254 3 0 254 3 0 100 0 0 0 0 0 0 SCENE 0.211357 0.977330 0.012415 0.000000 -0.243059 0.040252 0.969176 0.000000 0.946705 -0.207860 0.246056 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 0.957 HBOND 0 2 STYLE DISPF 37753794 MODEL 2 1 0 SURFS 0 1 1 SECTS 32 1 FORMS 0 1 ATOMS 0 0 1 BONDS 1 POLYS 2 VECTS 0.840000 FORMP 1 1.0 0 0 0 ATOMP 24 24 0 50 2.0 0 BONDP 1 16 0.250 2.000 127 127 127 POLYP 100 1 1.000 224 224 224 ISURF 0 0 0 0 TEX3P 1 0.00000E+00 1.00000E+00 SECTP 1 0.00000E+00 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 CONTR 0.1 -1 1 1 10 -1 2 5 2 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 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 SECCL 0 TEXCL 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