#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE 1.La2NiO4.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 5.441900 5.536400 12.489600 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 La La1_1 1.0000 0.000000 0.989800 0.363900 1a 1 0.000000 0.000000 0.000000 1.00 2 La La1_2 1.0000 0.000000 0.010200 0.636100 1a 1 0.000000 0.000000 0.000000 1.00 3 La La1_3 1.0000 0.500000 0.510200 0.363900 1a 1 0.000000 0.000000 0.000000 1.00 4 La La1_4 1.0000 0.500000 0.489800 0.636100 1a 1 0.000000 0.000000 0.000000 1.00 5 La La1_5 1.0000 0.500000 0.989800 0.863900 1a 1 0.000000 0.000000 0.000000 1.00 6 La La1_6 1.0000 0.500000 0.010200 0.136100 1a 1 0.000000 0.000000 0.000000 1.00 7 La La1_7 1.0000 0.000000 0.510200 0.863900 1a 1 0.000000 0.000000 0.000000 1.00 8 La La1_8 1.0000 0.000000 0.489800 0.136100 1a 1 0.000000 0.000000 0.000000 1.00 9 Ni Ni1_1 1.0000 0.000000 0.000000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 10 Ni Ni1_2 1.0000 0.500000 0.500000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 11 Ni Ni1_3 1.0000 0.500000 0.000000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 12 Ni Ni1_4 1.0000 0.000000 0.500000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 13 O O1_1 1.0000 0.250000 0.750000 0.010900 1a 1 0.000000 0.000000 0.000000 1.00 14 O O1_2 1.0000 0.250000 0.250000 0.989100 1a 1 0.000000 0.000000 0.000000 1.00 15 O O1_3 1.0000 0.750000 0.250000 0.989100 1a 1 0.000000 0.000000 0.000000 1.00 16 O O1_4 1.0000 0.750000 0.750000 0.010900 1a 1 0.000000 0.000000 0.000000 1.00 17 O O1_5 1.0000 0.750000 0.750000 0.510900 1a 1 0.000000 0.000000 0.000000 1.00 18 O O1_6 1.0000 0.750000 0.250000 0.489100 1a 1 0.000000 0.000000 0.000000 1.00 19 O O1_7 1.0000 0.250000 0.250000 0.489100 1a 1 0.000000 0.000000 0.000000 1.00 20 O O1_8 1.0000 0.250000 0.750000 0.510900 1a 1 0.000000 0.000000 0.000000 1.00 21 O O2_1 1.0000 0.000000 0.041700 0.177100 1a 1 0.000000 0.000000 0.000000 1.00 22 O O2_2 1.0000 0.000000 0.958300 0.822900 1a 1 0.000000 0.000000 0.000000 1.00 23 O O2_3 1.0000 0.500000 0.458300 0.177100 1a 1 0.000000 0.000000 0.000000 1.00 24 O O2_4 1.0000 0.500000 0.541700 0.822900 1a 1 0.000000 0.000000 0.000000 1.00 25 O O2_5 1.0000 0.500000 0.041700 0.677100 1a 1 0.000000 0.000000 0.000000 1.00 26 O O2_6 1.0000 0.500000 0.958300 0.322900 1a 1 0.000000 0.000000 0.000000 1.00 27 O O2_7 1.0000 0.000000 0.458300 0.677100 1a 1 0.000000 0.000000 0.000000 1.00 28 O O2_8 1.0000 0.000000 0.541700 0.322900 1a 1 0.000000 0.000000 0.000000 1.00 0 0 0 0 0 0 0 THERI 0 1 La1_1 1.000000 2 La1_2 1.000000 3 La1_3 1.000000 4 La1_4 1.000000 5 La1_5 1.000000 6 La1_6 1.000000 7 La1_7 1.000000 8 La1_8 1.000000 9 Ni1_1 1.000000 10 Ni1_2 1.000000 11 Ni1_3 1.000000 12 Ni1_4 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 O1_7 1.000000 20 O1_8 1.000000 21 O2_1 1.000000 22 O2_2 1.000000 23 O2_3 1.000000 24 O2_4 1.000000 25 O2_5 1.000000 26 O2_6 1.000000 27 O2_7 1.000000 28 O2_8 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 Ni O 0.00000 2.50000 0 1 1 0 1 0.250 1.000 180 180 180 0 0 0 0 SITET 1 La1_1 1.2000 90 196 73 90 196 73 20 0 2 La1_2 1.2000 90 196 73 90 196 73 20 0 3 La1_3 1.2000 90 196 73 90 196 73 20 0 4 La1_4 1.2000 90 196 73 90 196 73 20 0 5 La1_5 1.2000 90 196 73 90 196 73 20 0 6 La1_6 1.2000 90 196 73 90 196 73 20 0 7 La1_7 1.2000 90 196 73 90 196 73 20 0 8 La1_8 1.2000 90 196 73 90 196 73 20 0 9 Ni1_1 1.2500 183 187 189 183 187 189 20 0 10 Ni1_2 1.2500 183 187 189 183 187 189 20 0 11 Ni1_3 1.2500 183 187 189 183 187 189 20 0 12 Ni1_4 1.2500 183 187 189 183 187 189 20 0 13 O1_1 0.5000 254 3 0 254 3 0 20 0 14 O1_2 0.5000 254 3 0 254 3 0 20 0 15 O1_3 0.5000 254 3 0 254 3 0 20 0 16 O1_4 0.5000 254 3 0 254 3 0 20 0 17 O1_5 0.5000 254 3 0 254 3 0 20 0 18 O1_6 0.5000 254 3 0 254 3 0 20 0 19 O1_7 0.5000 254 3 0 254 3 0 20 0 20 O1_8 0.5000 254 3 0 254 3 0 20 0 21 O2_1 0.5000 254 3 0 254 3 0 20 0 22 O2_2 0.5000 254 3 0 254 3 0 20 0 23 O2_3 0.5000 254 3 0 254 3 0 20 0 24 O2_4 0.5000 254 3 0 254 3 0 20 0 25 O2_5 0.5000 254 3 0 254 3 0 20 0 26 O2_6 0.5000 254 3 0 254 3 0 20 0 27 O2_7 0.5000 254 3 0 254 3 0 20 0 28 O2_8 0.5000 254 3 0 254 3 0 20 0 0 0 0 0 0 0 VECTR 1 1.36000 0.00000 0.00000 0 9 0 0 0 0 0 0 0 0 0 2 -1.36000 0.00000 0.00000 0 10 0 0 0 0 0 0 0 0 0 3 -1.36000 0.00000 0.00000 0 11 0 0 0 0 0 0 0 0 0 4 1.36000 0.00000 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 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 -0.725360 0.688283 0.010921 0.000000 -0.129391 -0.151909 0.979889 0.000000 0.676100 0.709359 0.199246 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 0.826 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 20 1 1.000 47 47 47 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