#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE 0.7.ScMnO3.mcif -- in P1.1 GROUP 1 1 P 1 SYMOP 0.000000 0.000000 0.000000 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 5.833400 5.833400 11.168600 90.000000 90.000000 120.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Sc Sc1_1 1.0000 0.000000 0.000000 0.274700 1a 1 0.000000 0.000000 0.000000 1.00 2 Sc Sc1_2 1.0000 0.000000 0.000000 0.774700 1a 1 0.000000 0.000000 0.000000 1.00 3 Sc Sc2_1 1.0000 0.333333 0.666667 0.230800 1a 1 0.000000 0.000000 0.000000 1.00 4 Sc Sc2_2 1.0000 0.666667 0.333333 0.730800 1a 1 0.000000 0.000000 0.000000 1.00 5 Sc Sc2_3 1.0000 0.333333 0.666667 0.730800 1a 1 0.000000 0.000000 0.000000 1.00 6 Sc Sc2_4 1.0000 0.666667 0.333333 0.230800 1a 1 0.000000 0.000000 0.000000 1.00 7 Mn Mn1_1 1.0000 0.331600 0.000000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 8 Mn Mn1_2 1.0000 0.331600 0.331600 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 9 Mn Mn1_3 1.0000 0.000000 0.331600 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 10 Mn Mn1_4 1.0000 0.668400 0.000000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 11 Mn Mn1_5 1.0000 0.668400 0.668400 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 12 Mn Mn1_6 1.0000 0.000000 0.668400 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 13 O O1_1 1.0000 0.301800 0.000000 0.168000 1a 1 0.000000 0.000000 0.000000 1.00 14 O O1_2 1.0000 0.301800 0.301800 0.668000 1a 1 0.000000 0.000000 0.000000 1.00 15 O O1_3 1.0000 0.000000 0.301800 0.168000 1a 1 0.000000 0.000000 0.000000 1.00 16 O O1_4 1.0000 0.698200 0.000000 0.668000 1a 1 0.000000 0.000000 0.000000 1.00 17 O O1_5 1.0000 0.698200 0.698200 0.168000 1a 1 0.000000 0.000000 0.000000 1.00 18 O O1_6 1.0000 0.000000 0.698200 0.668000 1a 1 0.000000 0.000000 0.000000 1.00 19 O O2_1 1.0000 0.635700 0.000000 0.332900 1a 1 0.000000 0.000000 0.000000 1.00 20 O O2_2 1.0000 0.635700 0.635700 0.832900 1a 1 0.000000 0.000000 0.000000 1.00 21 O O2_3 1.0000 0.000000 0.635700 0.332900 1a 1 0.000000 0.000000 0.000000 1.00 22 O O2_4 1.0000 0.364300 0.000000 0.832900 1a 1 0.000000 0.000000 0.000000 1.00 23 O O2_5 1.0000 0.364300 0.364300 0.332900 1a 1 0.000000 0.000000 0.000000 1.00 24 O O2_6 1.0000 0.000000 0.364300 0.832900 1a 1 0.000000 0.000000 0.000000 1.00 25 O O3_1 1.0000 0.000000 0.000000 0.467800 1a 1 0.000000 0.000000 0.000000 1.00 26 O O3_2 1.0000 0.000000 0.000000 0.967800 1a 1 0.000000 0.000000 0.000000 1.00 27 O O4_1 1.0000 0.333333 0.666667 0.023800 1a 1 0.000000 0.000000 0.000000 1.00 28 O O4_2 1.0000 0.666667 0.333333 0.523800 1a 1 0.000000 0.000000 0.000000 1.00 29 O O4_3 1.0000 0.333333 0.666667 0.523800 1a 1 0.000000 0.000000 0.000000 1.00 30 O O4_4 1.0000 0.666667 0.333333 0.023800 1a 1 0.000000 0.000000 0.000000 1.00 0 0 0 0 0 0 0 THERI 0 1 Sc1_1 1.000000 2 Sc1_2 1.000000 3 Sc2_1 1.000000 4 Sc2_2 1.000000 5 Sc2_3 1.000000 6 Sc2_4 1.000000 7 Mn1_1 1.000000 8 Mn1_2 1.000000 9 Mn1_3 1.000000 10 Mn1_4 1.000000 11 Mn1_5 1.000000 12 Mn1_6 1.000000 13 O1_1 1.000000 14 O1_2 1.000000 15 O1_3 1.000000 16 O1_4 1.000000 17 O1_5 1.000000 18 O1_6 1.000000 19 O2_1 1.000000 20 O2_2 1.000000 21 O2_3 1.000000 22 O2_4 1.000000 23 O2_5 1.000000 24 O2_6 1.000000 25 O3_1 1.000000 26 O3_2 1.000000 27 O4_1 1.000000 28 O4_2 1.000000 29 O4_3 1.000000 30 O4_4 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 Mn O 0.00000 3.00000 0 1 1 0 1 0.250 1.000 180 180 180 0 0 0 0 SITET 1 Sc1_1 1.3000 181 99 171 181 99 171 16 0 2 Sc1_2 1.3000 181 99 171 181 99 171 16 0 3 Sc2_1 1.3000 181 99 171 181 99 171 16 0 4 Sc2_2 1.3000 181 99 171 181 99 171 16 0 5 Sc2_3 1.3000 181 99 171 181 99 171 16 0 6 Sc2_4 1.3000 181 99 171 181 99 171 16 0 7 Mn1_1 1.3700 168 8 158 168 8 158 16 0 8 Mn1_2 1.3700 168 8 158 168 8 158 16 0 9 Mn1_3 1.3700 168 8 158 168 8 158 16 0 10 Mn1_4 1.3700 168 8 158 168 8 158 16 0 11 Mn1_5 1.3700 168 8 158 168 8 158 16 0 12 Mn1_6 1.3700 168 8 158 168 8 158 16 0 13 O1_1 0.3000 254 3 0 254 3 0 16 0 14 O1_2 0.3000 254 3 0 254 3 0 16 0 15 O1_3 0.3000 254 3 0 254 3 0 16 0 16 O1_4 0.3000 254 3 0 254 3 0 16 0 17 O1_5 0.3000 254 3 0 254 3 0 16 0 18 O1_6 0.3000 254 3 0 254 3 0 16 0 19 O2_1 0.3000 254 3 0 254 3 0 16 0 20 O2_2 0.3000 254 3 0 254 3 0 16 0 21 O2_3 0.3000 254 3 0 254 3 0 16 0 22 O2_4 0.3000 254 3 0 254 3 0 16 0 23 O2_5 0.3000 254 3 0 254 3 0 16 0 24 O2_6 0.3000 254 3 0 254 3 0 16 0 25 O3_1 0.3000 254 3 0 254 3 0 16 0 26 O3_2 0.3000 254 3 0 254 3 0 16 0 27 O4_1 0.3000 254 3 0 254 3 0 16 0 28 O4_2 0.3000 254 3 0 254 3 0 16 0 29 O4_3 0.3000 254 3 0 254 3 0 16 0 30 O4_4 0.3000 254 3 0 254 3 0 16 0 0 0 0 0 0 0 VECTR 1 -1.45800 0.00000 0.00000 0 7 0 0 0 0 0 0 0 0 0 2 -1.45800 -1.45800 0.00000 0 8 0 0 0 0 0 0 0 0 0 3 0.00000 -1.45800 0.00000 0 9 0 0 0 0 0 0 0 0 0 4 1.45800 0.00000 0.00000 0 10 0 0 0 0 0 0 0 0 0 5 1.45800 1.45800 0.00000 0 11 0 0 0 0 0 0 0 0 0 6 0.00000 1.45800 0.00000 0 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 VECTT 1 0.500 255 0 0 1 2 0.500 255 0 0 1 3 0.500 255 0 0 1 4 0.500 255 0 0 1 5 0.500 255 0 0 1 6 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 0 0 0 0 0 0 SCENE 0.980767 -0.194562 0.015549 0.000000 0.049762 0.326285 0.943961 0.000000 -0.188732 -0.925032 0.329692 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 1.000 HBOND 0 2 STYLE DISPF 16479 MODEL 2 1 0 SURFS 0 1 1 SECTS 96 1 FORMS 0 1 ATOMS 0 0 BONDS 1 POLYS 2 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 16 1 1.000 34 34 34 TEX3P 1 0.00000E+00 1.00000E+00 SECTP 1 5.00000E-01 5.00000E-01 0.00000E+00 HKLPP 192 1 1.000 255 0 255 UCOLP 0 1 2.000 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