#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE 0.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 5.499500 5.499500 12.505200 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 0.992800 0.992800 0.363900 1a 1 0.000000 0.000000 0.000000 1.00 2 La La1_2 1.0000 0.507200 0.507200 0.363900 1a 1 0.000000 0.000000 0.000000 1.00 3 La La1_3 1.0000 0.007200 0.007200 0.636100 1a 1 0.000000 0.000000 0.000000 1.00 4 La La1_4 1.0000 0.492800 0.492800 0.636100 1a 1 0.000000 0.000000 0.000000 1.00 5 La La1_5 1.0000 0.492800 0.007200 0.136100 1a 1 0.000000 0.000000 0.000000 1.00 6 La La1_6 1.0000 0.007200 0.492800 0.136100 1a 1 0.000000 0.000000 0.000000 1.00 7 La La1_7 1.0000 0.507200 0.992800 0.863900 1a 1 0.000000 0.000000 0.000000 1.00 8 La La1_8 1.0000 0.992800 0.507200 0.863900 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 0.750000 0.750000 0.015500 1a 1 0.000000 0.000000 0.000000 1.00 14 O O1_2 1.0000 0.250000 0.250000 0.984500 1a 1 0.000000 0.000000 0.000000 1.00 15 O O1_3 1.0000 0.250000 0.250000 0.484500 1a 1 0.000000 0.000000 0.000000 1.00 16 O O1_4 1.0000 0.750000 0.750000 0.515500 1a 1 0.000000 0.000000 0.000000 1.00 17 O O2_1 1.0000 0.750000 0.250000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 18 O O2_2 1.0000 0.250000 0.750000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 19 O O2_3 1.0000 0.250000 0.750000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 20 O O2_4 1.0000 0.750000 0.250000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 21 O O3_1 1.0000 0.031400 0.031400 0.177100 1a 1 0.000000 0.000000 0.000000 1.00 22 O O3_2 1.0000 0.468600 0.468600 0.177100 1a 1 0.000000 0.000000 0.000000 1.00 23 O O3_3 1.0000 0.968600 0.968600 0.822900 1a 1 0.000000 0.000000 0.000000 1.00 24 O O3_4 1.0000 0.531400 0.531400 0.822900 1a 1 0.000000 0.000000 0.000000 1.00 25 O O3_5 1.0000 0.531400 0.968600 0.322900 1a 1 0.000000 0.000000 0.000000 1.00 26 O O3_6 1.0000 0.968600 0.531400 0.322900 1a 1 0.000000 0.000000 0.000000 1.00 27 O O3_7 1.0000 0.468600 0.031400 0.677100 1a 1 0.000000 0.000000 0.000000 1.00 28 O O3_8 1.0000 0.031400 0.468600 0.677100 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 O2_1 1.000000 18 O2_2 1.000000 19 O2_3 1.000000 20 O2_4 1.000000 21 O3_1 1.000000 22 O3_2 1.000000 23 O3_3 1.000000 24 O3_4 1.000000 25 O3_5 1.000000 26 O3_6 1.000000 27 O3_7 1.000000 28 O3_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 1.3000 90 196 73 90 196 73 20 0 2 La1_2 1.3000 90 196 73 90 196 73 20 0 3 La1_3 1.3000 90 196 73 90 196 73 20 0 4 La1_4 1.3000 90 196 73 90 196 73 20 0 5 La1_5 1.3000 90 196 73 90 196 73 20 0 6 La1_6 1.3000 90 196 73 90 196 73 20 0 7 La1_7 1.3000 90 196 73 90 196 73 20 0 8 La1_8 1.3000 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 196 30 50 254 3 0 20 0 14 O1_2 0.5000 196 30 50 254 3 0 20 0 15 O1_3 0.5000 196 30 50 254 3 0 20 0 16 O1_4 0.5000 196 30 50 254 3 0 20 0 17 O2_1 0.5000 196 30 50 254 3 0 20 0 18 O2_2 0.5000 196 30 50 254 3 0 20 0 19 O2_3 0.5000 196 30 50 254 3 0 20 0 20 O2_4 0.5000 196 30 50 254 3 0 20 0 21 O3_1 0.5000 196 30 50 254 3 0 20 0 22 O3_2 0.5000 196 30 50 254 3 0 20 0 23 O3_3 0.5000 196 30 50 254 3 0 20 0 24 O3_4 0.5000 196 30 50 254 3 0 20 0 25 O3_5 0.5000 196 30 50 254 3 0 20 0 26 O3_6 0.5000 196 30 50 254 3 0 20 0 27 O3_7 0.5000 196 30 50 254 3 0 20 0 28 O3_8 0.5000 196 30 50 254 3 0 20 0 0 0 0 0 0 0 VECTR 1 1.37500 0.00000 0.00000 0 9 0 0 0 0 0 0 0 0 0 2 -1.37500 0.00000 0.00000 0 10 0 0 0 0 0 0 0 0 0 3 -1.37500 0.00000 0.00000 0 11 0 0 0 0 0 0 0 0 0 4 1.37500 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 -0.619059 0.784949 -0.024927 0.000000 -0.299446 -0.206581 0.931481 0.000000 0.726015 0.584106 0.362936 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 0.500 31 31 31 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