#VESTA_FORMAT_VERSION 3.3.0 CRYSTAL TITLE Ba2 Cu3 O7 Y1 GROUP 47 1 P m m m 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 -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 -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 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 -1.0 -1.0 -1.0 1 0 0 0 0 0 0 0 0 TRANM 0 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 3.827000 3.893000 11.699000 90.000000 90.000000 90.000000 0.001000 0.001000 0.002000 0.000000 0.000000 0.000000 STRUC 1 Y Y1 1.0000 0.500000 0.500000 0.500000 1h mmm 0.000000 0.000000 0.000000 3.00 2 Ba Ba1 1.0000 0.500000 0.500000 0.185000 2t mm2 0.000000 0.000000 0.000200 2.00 3 Cu Cu1 1.0000 0.000000 0.000000 0.000000 1a mmm 0.000000 0.000000 0.000000 3.00 4 Cu Cu2 1.0000 0.000000 0.000000 0.356500 2q mm2 0.000000 0.000000 0.000500 2.00 5 O O1 1.0000 0.000000 0.500000 0.000000 1e mmm 0.000000 0.000000 0.000000 -2.00 6 O O2 1.0000 0.000000 0.000000 0.156600 2q mm2 0.000000 0.000000 0.002300 -2.00 7 O O3 1.0000 0.500000 0.000000 0.377600 2s mm2 0.000000 0.000000 0.002100 -2.00 8 O O4 1.0000 0.000000 0.500000 0.376500 2r mm2 0.000000 0.000000 0.002100 -2.00 0 0 0 0 0 0 0 THERI 0 1 Y1 0.776409 2 Ba1 0.526379 3 Cu1 1.086972 4 Cu2 0.531643 5 O1 1.842326 6 O2 0.786936 7 O3 0.789568 8 O4 1.079077 0 0 0 THERT 0 THERM 1 Y1 0.01230 0.01620 0.00100 0.00000 0.00000 0.00000 2 Ba1 0.00680 0.00450 0.00870 0.00000 0.00000 0.00000 3 Cu1 0.01440 0.02370 0.00320 0.00000 0.00000 0.00000 4 Cu2 0.00550 0.00570 0.00900 0.00000 0.00000 0.00000 5 O1 0.05900 0.00700 0.00400 0.00000 0.00000 0.00000 6 O2 0.00100 0.02300 0.00590 0.00000 0.00000 0.00000 7 O3 0.00200 0.01100 0.01700 0.00000 0.00000 0.00000 8 O4 0.00200 0.02600 0.01300 0.00000 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 Ba O 0.00000 3.14795 0 1 1 0 1 0.250 2.000 127 127 127 2 Cu O 0.00000 2.47295 0 1 1 0 1 0.250 2.000 127 127 127 3 Y O 0.00000 2.62549 0 1 1 0 1 0.250 2.000 127 127 127 0 0 0 0 SITET 1 Y1 1.0190 102 152 142 102 152 142 150 0 2 Ba1 1.4200 30 239 44 30 239 44 150 0 3 Cu1 1.0000 218 87 44 218 87 44 150 0 4 Cu2 1.0000 218 87 44 218 87 44 150 0 5 O1 1.4000 254 3 0 254 3 0 150 0 6 O2 1.4000 254 3 0 254 3 0 150 0 7 O3 1.4000 254 3 0 254 3 0 150 0 8 O4 1.4000 254 3 0 254 3 0 150 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 Y 1.0190 102 152 142 102 152 142 150 2 Ba 1.4200 30 239 44 30 239 44 150 3 Cu 1.0000 218 87 44 218 87 44 150 4 O 1.4000 254 3 0 254 3 0 150 0 0 0 0 0 0 SCENE 0.913186 0.407447 -0.008833 0.000000 -0.031840 0.092935 0.995163 0.000000 0.406297 -0.908488 0.097840 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 0.737 HBOND 0 2 STYLE DISPF 37753794 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 2.000 127 127 127 POLYP 150 1 1.000 0 0 0 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 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