#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE 1.77.Sr2IrO4.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 5.491600 5.491600 25.797001 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Ir Ir1_1 1.0000 0.000000 0.250000 0.375000 1a 1 0.000000 0.000000 0.000000 1.00 2 Ir Ir1_2 1.0000 0.500000 0.750000 0.875000 1a 1 0.000000 0.000000 0.000000 1.00 3 Ir Ir1_3 1.0000 0.500000 0.250000 0.625000 1a 1 0.000000 0.000000 0.000000 1.00 4 Ir Ir1_4 1.0000 0.000000 0.750000 0.125000 1a 1 0.000000 0.000000 0.000000 1.00 5 Ir Ir1_5 1.0000 0.000000 0.750000 0.625000 1a 1 0.000000 0.000000 0.000000 1.00 6 Ir Ir1_6 1.0000 0.500000 0.250000 0.125000 1a 1 0.000000 0.000000 0.000000 1.00 7 Ir Ir1_7 1.0000 0.500000 0.750000 0.375000 1a 1 0.000000 0.000000 0.000000 1.00 8 Ir Ir1_8 1.0000 0.000000 0.250000 0.875000 1a 1 0.000000 0.000000 0.000000 1.00 9 Sr Sr1_1 1.0000 0.000000 0.250000 0.550600 1a 1 0.000000 0.000000 0.000000 1.00 10 Sr Sr1_2 1.0000 0.500000 0.750000 0.050600 1a 1 0.000000 0.000000 0.000000 1.00 11 Sr Sr1_3 1.0000 0.500000 0.250000 0.449400 1a 1 0.000000 0.000000 0.000000 1.00 12 Sr Sr1_4 1.0000 0.000000 0.750000 0.949400 1a 1 0.000000 0.000000 0.000000 1.00 13 Sr Sr1_5 1.0000 0.000000 0.750000 0.449400 1a 1 0.000000 0.000000 0.000000 1.00 14 Sr Sr1_6 1.0000 0.500000 0.250000 0.949400 1a 1 0.000000 0.000000 0.000000 1.00 15 Sr Sr1_7 1.0000 0.500000 0.750000 0.550600 1a 1 0.000000 0.000000 0.000000 1.00 16 Sr Sr1_8 1.0000 0.000000 0.250000 0.050600 1a 1 0.000000 0.000000 0.000000 1.00 17 Sr Sr1_1_1 1.0000 0.000000 0.750000 0.800600 1a 1 0.000000 0.000000 0.000000 1.00 18 Sr Sr1_1_2 1.0000 0.500000 0.250000 0.300600 1a 1 0.000000 0.000000 0.000000 1.00 19 Sr Sr1_1_3 1.0000 0.500000 0.750000 0.199400 1a 1 0.000000 0.000000 0.000000 1.00 20 Sr Sr1_1_4 1.0000 0.000000 0.250000 0.699400 1a 1 0.000000 0.000000 0.000000 1.00 21 Sr Sr1_1_5 1.0000 0.000000 0.250000 0.199400 1a 1 0.000000 0.000000 0.000000 1.00 22 Sr Sr1_1_6 1.0000 0.500000 0.750000 0.699400 1a 1 0.000000 0.000000 0.000000 1.00 23 Sr Sr1_1_7 1.0000 0.500000 0.250000 0.800600 1a 1 0.000000 0.000000 0.000000 1.00 24 Sr Sr1_1_8 1.0000 0.000000 0.750000 0.300600 1a 1 0.000000 0.000000 0.000000 1.00 25 O O1_1 1.0000 0.000000 0.250000 0.454720 1a 1 0.000000 0.000000 0.000000 1.00 26 O O1_2 1.0000 0.500000 0.750000 0.954720 1a 1 0.000000 0.000000 0.000000 1.00 27 O O1_3 1.0000 0.500000 0.250000 0.545280 1a 1 0.000000 0.000000 0.000000 1.00 28 O O1_4 1.0000 0.000000 0.750000 0.045280 1a 1 0.000000 0.000000 0.000000 1.00 29 O O1_5 1.0000 0.000000 0.750000 0.545280 1a 1 0.000000 0.000000 0.000000 1.00 30 O O1_6 1.0000 0.500000 0.250000 0.045280 1a 1 0.000000 0.000000 0.000000 1.00 31 O O1_7 1.0000 0.500000 0.750000 0.454720 1a 1 0.000000 0.000000 0.000000 1.00 32 O O1_8 1.0000 0.000000 0.250000 0.954720 1a 1 0.000000 0.000000 0.000000 1.00 33 O O1_1_1 1.0000 0.000000 0.750000 0.704720 1a 1 0.000000 0.000000 0.000000 1.00 34 O O1_1_2 1.0000 0.500000 0.250000 0.204720 1a 1 0.000000 0.000000 0.000000 1.00 35 O O1_1_3 1.0000 0.500000 0.750000 0.295280 1a 1 0.000000 0.000000 0.000000 1.00 36 O O1_1_4 1.0000 0.000000 0.250000 0.795280 1a 1 0.000000 0.000000 0.000000 1.00 37 O O1_1_5 1.0000 0.000000 0.250000 0.295280 1a 1 0.000000 0.000000 0.000000 1.00 38 O O1_1_6 1.0000 0.500000 0.750000 0.795280 1a 1 0.000000 0.000000 0.000000 1.00 39 O O1_1_7 1.0000 0.500000 0.250000 0.704720 1a 1 0.000000 0.000000 0.000000 1.00 40 O O1_1_8 1.0000 0.000000 0.750000 0.204720 1a 1 0.000000 0.000000 0.000000 1.00 41 O O2_1 1.0000 0.200100 0.450100 0.125000 1a 1 0.000000 0.000000 0.000000 1.00 42 O O2_2 1.0000 0.299900 0.549900 0.625000 1a 1 0.000000 0.000000 0.000000 1.00 43 O O2_3 1.0000 0.299900 0.450100 0.875000 1a 1 0.000000 0.000000 0.000000 1.00 44 O O2_4 1.0000 0.200100 0.549900 0.375000 1a 1 0.000000 0.000000 0.000000 1.00 45 O O2_5 1.0000 0.799900 0.549900 0.875000 1a 1 0.000000 0.000000 0.000000 1.00 46 O O2_6 1.0000 0.700100 0.450100 0.375000 1a 1 0.000000 0.000000 0.000000 1.00 47 O O2_7 1.0000 0.700100 0.549900 0.125000 1a 1 0.000000 0.000000 0.000000 1.00 48 O O2_8 1.0000 0.799900 0.450100 0.625000 1a 1 0.000000 0.000000 0.000000 1.00 49 O O2_9 1.0000 0.700100 0.950100 0.625000 1a 1 0.000000 0.000000 0.000000 1.00 50 O O2_10 1.0000 0.799900 0.049900 0.125000 1a 1 0.000000 0.000000 0.000000 1.00 51 O O2_11 1.0000 0.799900 0.950100 0.375000 1a 1 0.000000 0.000000 0.000000 1.00 52 O O2_12 1.0000 0.700100 0.049900 0.875000 1a 1 0.000000 0.000000 0.000000 1.00 53 O O2_13 1.0000 0.299900 0.049900 0.375000 1a 1 0.000000 0.000000 0.000000 1.00 54 O O2_14 1.0000 0.200100 0.950100 0.875000 1a 1 0.000000 0.000000 0.000000 1.00 55 O O2_15 1.0000 0.200100 0.049900 0.625000 1a 1 0.000000 0.000000 0.000000 1.00 56 O O2_16 1.0000 0.299900 0.950100 0.125000 1a 1 0.000000 0.000000 0.000000 1.00 0 0 0 0 0 0 0 THERI 0 1 Ir1_1 1.000000 2 Ir1_2 1.000000 3 Ir1_3 1.000000 4 Ir1_4 1.000000 5 Ir1_5 1.000000 6 Ir1_6 1.000000 7 Ir1_7 1.000000 8 Ir1_8 1.000000 9 Sr1_1 1.000000 10 Sr1_2 1.000000 11 Sr1_3 1.000000 12 Sr1_4 1.000000 13 Sr1_5 1.000000 14 Sr1_6 1.000000 15 Sr1_7 1.000000 16 Sr1_8 1.000000 17 Sr1_1_1 1.000000 18 Sr1_1_2 1.000000 19 Sr1_1_3 1.000000 20 Sr1_1_4 1.000000 21 Sr1_1_5 1.000000 22 Sr1_1_6 1.000000 23 Sr1_1_7 1.000000 24 Sr1_1_8 1.000000 25 O1_1 1.000000 26 O1_2 1.000000 27 O1_3 1.000000 28 O1_4 1.000000 29 O1_5 1.000000 30 O1_6 1.000000 31 O1_7 1.000000 32 O1_8 1.000000 33 O1_1_1 1.000000 34 O1_1_2 1.000000 35 O1_1_3 1.000000 36 O1_1_4 1.000000 37 O1_1_5 1.000000 38 O1_1_6 1.000000 39 O1_1_7 1.000000 40 O1_1_8 1.000000 41 O2_1 1.000000 42 O2_2 1.000000 43 O2_3 1.000000 44 O2_4 1.000000 45 O2_5 1.000000 46 O2_6 1.000000 47 O2_7 1.000000 48 O2_8 1.000000 49 O2_9 1.000000 50 O2_10 1.000000 51 O2_11 1.000000 52 O2_12 1.000000 53 O2_13 1.000000 54 O2_14 1.000000 55 O2_15 1.000000 56 O2_16 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 Ir1_1 1.3600 201 206 114 201 206 114 46 0 2 Ir1_2 1.3600 201 206 114 201 206 114 46 0 3 Ir1_3 1.3600 201 206 114 201 206 114 46 0 4 Ir1_4 1.3600 201 206 114 201 206 114 46 0 5 Ir1_5 1.3600 201 206 114 201 206 114 46 0 6 Ir1_6 1.3600 201 206 114 201 206 114 46 0 7 Ir1_7 1.3600 201 206 114 201 206 114 46 0 8 Ir1_8 1.3600 201 206 114 201 206 114 46 0 9 Sr1_1 1.3000 0 255 38 0 255 38 46 0 10 Sr1_2 1.3000 0 255 38 0 255 38 46 0 11 Sr1_3 1.3000 0 255 38 0 255 38 46 0 12 Sr1_4 1.3000 0 255 38 0 255 38 46 0 13 Sr1_5 1.3000 0 255 38 0 255 38 46 0 14 Sr1_6 1.3000 0 255 38 0 255 38 46 0 15 Sr1_7 1.3000 0 255 38 0 255 38 46 0 16 Sr1_8 1.3000 0 255 38 0 255 38 46 0 17 Sr1_1_1 1.3000 0 255 38 0 255 38 46 0 18 Sr1_1_2 1.3000 0 255 38 0 255 38 46 0 19 Sr1_1_3 1.3000 0 255 38 0 255 38 46 0 20 Sr1_1_4 1.3000 0 255 38 0 255 38 46 0 21 Sr1_1_5 1.3000 0 255 38 0 255 38 46 0 22 Sr1_1_6 1.3000 0 255 38 0 255 38 46 0 23 Sr1_1_7 1.3000 0 255 38 0 255 38 46 0 24 Sr1_1_8 1.3000 0 255 38 0 255 38 46 0 25 O1_1 0.3000 254 3 0 254 3 0 46 0 26 O1_2 0.3000 254 3 0 254 3 0 46 0 27 O1_3 0.3000 254 3 0 254 3 0 46 0 28 O1_4 0.3000 254 3 0 254 3 0 46 0 29 O1_5 0.3000 254 3 0 254 3 0 46 0 30 O1_6 0.3000 254 3 0 254 3 0 46 0 31 O1_7 0.3000 254 3 0 254 3 0 46 0 32 O1_8 0.3000 254 3 0 254 3 0 46 0 33 O1_1_1 0.3000 254 3 0 254 3 0 46 0 34 O1_1_2 0.3000 254 3 0 254 3 0 46 0 35 O1_1_3 0.3000 254 3 0 254 3 0 46 0 36 O1_1_4 0.3000 254 3 0 254 3 0 46 0 37 O1_1_5 0.3000 254 3 0 254 3 0 46 0 38 O1_1_6 0.3000 254 3 0 254 3 0 46 0 39 O1_1_7 0.3000 254 3 0 254 3 0 46 0 40 O1_1_8 0.3000 254 3 0 254 3 0 46 0 41 O2_1 0.3000 254 3 0 254 3 0 46 0 42 O2_2 0.3000 254 3 0 254 3 0 46 0 43 O2_3 0.3000 254 3 0 254 3 0 46 0 44 O2_4 0.3000 254 3 0 254 3 0 46 0 45 O2_5 0.3000 254 3 0 254 3 0 46 0 46 O2_6 0.3000 254 3 0 254 3 0 46 0 47 O2_7 0.3000 254 3 0 254 3 0 46 0 48 O2_8 0.3000 254 3 0 254 3 0 46 0 49 O2_9 0.3000 254 3 0 254 3 0 46 0 50 O2_10 0.3000 254 3 0 254 3 0 46 0 51 O2_11 0.3000 254 3 0 254 3 0 46 0 52 O2_12 0.3000 254 3 0 254 3 0 46 0 53 O2_13 0.3000 254 3 0 254 3 0 46 0 54 O2_14 0.3000 254 3 0 254 3 0 46 0 55 O2_15 0.3000 254 3 0 254 3 0 46 0 56 O2_16 0.3000 254 3 0 254 3 0 46 0 0 0 0 0 0 0 VECTR 1 1.45750 0.35453 0.00000 0 1 0 0 0 0 0 0 0 0 0 2 -1.45750 -0.35453 0.00000 0 2 0 0 0 0 0 0 0 0 0 3 -1.45750 0.35453 0.00000 0 3 0 0 0 0 0 0 0 0 0 4 1.45750 -0.35453 0.00000 0 4 0 0 0 0 0 0 0 0 0 5 1.45750 0.35453 0.00000 0 5 0 0 0 0 0 0 0 0 0 6 -1.45750 -0.35453 0.00000 0 6 0 0 0 0 0 0 0 0 0 7 -1.45750 0.35453 0.00000 0 7 0 0 0 0 0 0 0 0 0 8 1.45750 -0.35453 0.00000 0 8 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 7 0.500 255 0 0 1 8 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 0.917914 0.396623 -0.011117 0.000000 -0.127733 0.321910 0.938114 0.000000 0.375656 -0.859688 0.346148 0.000000 0.000000 0.000000 0.000000 1.000000 -0.321 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 46 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 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