#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE Al1 Cu1 O2 GROUP 194 1 P 63/m m c SYMOP 0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 1 0.000000 0.000000 0.000000 -1 0 0 0 -1 0 0 0 -1 1 0.000000 0.000000 0.000000 0 -1 0 1 -1 0 0 0 1 1 0.000000 0.000000 0.000000 0 1 0 -1 1 0 0 0 -1 1 0.000000 0.000000 0.000000 -1 1 0 -1 0 0 0 0 1 1 0.000000 0.000000 0.000000 1 -1 0 1 0 0 0 0 -1 1 0.000000 0.000000 0.500000 -1 0 0 0 -1 0 0 0 1 1 0.000000 0.000000 0.500000 1 0 0 0 1 0 0 0 -1 1 0.000000 0.000000 0.500000 0 1 0 -1 1 0 0 0 1 1 0.000000 0.000000 0.500000 0 -1 0 1 -1 0 0 0 -1 1 0.000000 0.000000 0.500000 1 -1 0 1 0 0 0 0 1 1 0.000000 0.000000 0.500000 -1 1 0 -1 0 0 0 0 -1 1 0.000000 0.000000 0.000000 0 1 0 1 0 0 0 0 -1 1 0.000000 0.000000 0.000000 0 -1 0 -1 0 0 0 0 1 1 0.000000 0.000000 0.000000 1 -1 0 0 -1 0 0 0 -1 1 0.000000 0.000000 0.000000 -1 1 0 0 1 0 0 0 1 1 0.000000 0.000000 0.000000 -1 0 0 -1 1 0 0 0 -1 1 0.000000 0.000000 0.000000 1 0 0 1 -1 0 0 0 1 1 0.000000 0.000000 0.500000 0 -1 0 -1 0 0 0 0 -1 1 0.000000 0.000000 0.500000 0 1 0 1 0 0 0 0 1 1 0.000000 0.000000 0.500000 -1 1 0 0 1 0 0 0 -1 1 0.000000 0.000000 0.500000 1 -1 0 0 -1 0 0 0 1 1 0.000000 0.000000 0.500000 1 0 0 1 -1 0 0 0 -1 1 0.000000 0.000000 0.500000 -1 0 0 -1 1 0 0 0 1 1 -1.0 -1.0 -1.0 1 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 2.863000 2.863000 11.314000 90.000000 90.000000 120.000000 0.002000 0.002000 0.002000 0.000000 0.000000 0.000000 STRUC 1 Cu Cu1 1.0000 0.333333 0.666667 0.250000 2c -6m2 0.000000 0.000000 0.000000 1.00 2 Al Al1 1.0000 0.000000 0.000000 0.000000 2a -3m. 0.000000 0.000000 0.000000 3.00 3 O O1 1.0000 0.333333 0.666667 0.085100 4f 3m. 0.000000 0.000000 0.000100 -2.00 0 0 0 0 0 0 0 THERI 0 1 Cu1 0.652710 2 Al1 0.334251 3 O1 0.439526 0 0 0 THERT 0 THERM 1 Cu1 0.01040 0.01040 0.00400 0.00520 0.00000 0.00000 2 Al1 0.00400 0.00400 0.00470 0.00200 0.00000 0.00000 3 O1 0.00630 0.00630 0.00410 0.00315 0.00000 0.00000 0 0 0 0 0 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 2.00000 0 1 1 0 1 0.250 1.000 180 180 180 2 Al O 0.00000 2.00000 0 1 1 0 1 0.250 1.000 180 180 180 0 0 0 0 SITET 1 Cu1 1.0000 250 106 20 34 71 220 204 0 2 Al1 1.0000 129 178 214 129 178 214 204 0 3 O1 1.4000 254 3 0 254 3 0 204 0 0 0 0 0 0 0 VECTR 0 0 0 0 0 VECTT 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 1 Cu 1.0000 250 106 20 34 71 220 204 2 Al 1.0000 129 178 214 129 178 214 204 3 O 1.4000 254 3 0 254 3 0 204 0 0 0 0 0 0 SCENE 0.959878 -0.280233 -0.010194 0.000000 0.023187 0.043089 0.998802 0.000000 -0.279458 -0.958964 0.047858 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 0.864 HBOND 0 2 STYLE DISPF 147551 MODEL 2 1 0 SURFS 0 1 1 SECTS 96 1 FORMS 0 1 ATOMS 1 0 1 BONDS 1 POLYS 1 VECTS 1.000000 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 204 1 1.000 180 180 180 ISURF 0 0 0 0 TEX3P 1 0.00000E+000 1.00000E+000 SECTP 1 0.00000E+000 1.00000E+000 0.00000E+000 HKLPP 192 1 1.000 255 0 255 UCOLP 0 1 3.000 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