#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE 1.23.La2CuO4.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 5.357000 13.148000 5.406000 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Cu Cu1_1 1.0000 0.000000 0.000000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 2 Cu Cu1_2 1.0000 0.000000 0.500000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 3 Cu Cu1_3 1.0000 0.500000 0.500000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 4 Cu Cu1_4 1.0000 0.500000 0.000000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 5 La La1_1 1.0000 0.000000 0.361100 0.004600 1a 1 0.000000 0.000000 0.000000 1.00 6 La La1_2 1.0000 0.000000 0.138900 0.504600 1a 1 0.000000 0.000000 0.000000 1.00 7 La La1_3 1.0000 0.500000 0.138900 0.995400 1a 1 0.000000 0.000000 0.000000 1.00 8 La La1_4 1.0000 0.500000 0.361100 0.495400 1a 1 0.000000 0.000000 0.000000 1.00 9 La La1_5 1.0000 0.000000 0.638900 0.995400 1a 1 0.000000 0.000000 0.000000 1.00 10 La La1_6 1.0000 0.000000 0.861100 0.495400 1a 1 0.000000 0.000000 0.000000 1.00 11 La La1_7 1.0000 0.500000 0.861100 0.004600 1a 1 0.000000 0.000000 0.000000 1.00 12 La La1_8 1.0000 0.500000 0.638900 0.504600 1a 1 0.000000 0.000000 0.000000 1.00 13 O O1_1 1.0000 0.250000 0.994900 0.250000 1a 1 0.000000 0.000000 0.000000 1.00 14 O O1_2 1.0000 0.750000 0.505100 0.750000 1a 1 0.000000 0.000000 0.000000 1.00 15 O O1_3 1.0000 0.750000 0.005100 0.750000 1a 1 0.000000 0.000000 0.000000 1.00 16 O O1_4 1.0000 0.250000 0.494900 0.250000 1a 1 0.000000 0.000000 0.000000 1.00 17 O O1_5 1.0000 0.750000 0.494900 0.250000 1a 1 0.000000 0.000000 0.000000 1.00 18 O O1_6 1.0000 0.250000 0.005100 0.750000 1a 1 0.000000 0.000000 0.000000 1.00 19 O O1_7 1.0000 0.250000 0.505100 0.750000 1a 1 0.000000 0.000000 0.000000 1.00 20 O O1_8 1.0000 0.750000 0.994900 0.250000 1a 1 0.000000 0.000000 0.000000 1.00 21 O O2_1 1.0000 0.000000 0.183000 0.975700 1a 1 0.000000 0.000000 0.000000 1.00 22 O O2_2 1.0000 0.000000 0.317000 0.475700 1a 1 0.000000 0.000000 0.000000 1.00 23 O O2_3 1.0000 0.500000 0.317000 0.024300 1a 1 0.000000 0.000000 0.000000 1.00 24 O O2_4 1.0000 0.500000 0.183000 0.524300 1a 1 0.000000 0.000000 0.000000 1.00 25 O O2_5 1.0000 0.000000 0.817000 0.024300 1a 1 0.000000 0.000000 0.000000 1.00 26 O O2_6 1.0000 0.000000 0.683000 0.524300 1a 1 0.000000 0.000000 0.000000 1.00 27 O O2_7 1.0000 0.500000 0.683000 0.975700 1a 1 0.000000 0.000000 0.000000 1.00 28 O O2_8 1.0000 0.500000 0.817000 0.475700 1a 1 0.000000 0.000000 0.000000 1.00 0 0 0 0 0 0 0 THERI 0 1 Cu1_1 1.000000 2 Cu1_2 1.000000 3 Cu1_3 1.000000 4 Cu1_4 1.000000 5 La1_1 1.000000 6 La1_2 1.000000 7 La1_3 1.000000 8 La1_4 1.000000 9 La1_5 1.000000 10 La1_6 1.000000 11 La1_7 1.000000 12 La1_8 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 Cu O 0.00000 3.00000 0 1 1 0 1 0.250 1.000 180 180 180 0 0 0 0 SITET 1 Cu1_1 1.2800 34 71 220 34 71 220 20 0 2 Cu1_2 1.2800 34 71 220 34 71 220 20 0 3 Cu1_3 1.2800 34 71 220 34 71 220 20 0 4 Cu1_4 1.2800 34 71 220 34 71 220 20 0 5 La1_1 1.2000 90 196 73 90 196 73 20 0 6 La1_2 1.2000 90 196 73 90 196 73 20 0 7 La1_3 1.2000 90 196 73 90 196 73 20 0 8 La1_4 1.2000 90 196 73 90 196 73 20 0 9 La1_5 1.2000 90 196 73 90 196 73 20 0 10 La1_6 1.2000 90 196 73 90 196 73 20 0 11 La1_7 1.2000 90 196 73 90 196 73 20 0 12 La1_8 1.2000 90 196 73 90 196 73 20 0 13 O1_1 0.7400 254 3 0 254 3 0 20 0 14 O1_2 0.7400 254 3 0 254 3 0 20 0 15 O1_3 0.7400 254 3 0 254 3 0 20 0 16 O1_4 0.7400 254 3 0 254 3 0 20 0 17 O1_5 0.7400 254 3 0 254 3 0 20 0 18 O1_6 0.7400 254 3 0 254 3 0 20 0 19 O1_7 0.7400 254 3 0 254 3 0 20 0 20 O1_8 0.7400 254 3 0 254 3 0 20 0 21 O2_1 0.7400 254 3 0 254 3 0 20 0 22 O2_2 0.7400 254 3 0 254 3 0 20 0 23 O2_3 0.7400 254 3 0 254 3 0 20 0 24 O2_4 0.7400 254 3 0 254 3 0 20 0 25 O2_5 0.7400 254 3 0 254 3 0 20 0 26 O2_6 0.7400 254 3 0 254 3 0 20 0 27 O2_7 0.7400 254 3 0 254 3 0 20 0 28 O2_8 0.7400 254 3 0 254 3 0 20 0 0 0 0 0 0 0 VECTR 1 0.00000 0.00000 1.33900 0 1 0 0 0 0 0 0 0 0 0 2 0.00000 0.00000 1.33900 0 2 0 0 0 0 0 0 0 0 0 3 0.00000 0.00000 -1.33900 0 3 0 0 0 0 0 0 0 0 0 4 0.00000 0.00000 -1.33900 0 4 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 0.278770 0.020253 0.960144 0.000000 0.165884 0.983734 -0.068913 0.000000 -0.945923 0.178483 0.270876 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 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