#VESTA_FORMAT_VERSION 3.5.4 CRYSTAL TITLE XCrySDen XSF file IMPORT_DENSITY 1 +1.000000 X.fluidShape.xsf 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 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 8.402117 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 70.595573 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 8.402117 8.402117 53.206547 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 0 0 0 0 0 0 0 THERI 1 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 0 0 0 0 SITET 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 CRYSTAL TITLE XCrySDen XSF structure data 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 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 8.402117 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 70.595573 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 8.402117 8.402117 26.603271 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Na Na1 1.0000 0.000000 0.000000 0.412478 1a 1 0.000000 0.000000 0.000000 0.00 2 Na Na2 1.0000 0.250000 0.250000 0.500000 1a 1 0.000000 0.000000 0.000000 0.00 3 Na Na3 1.0000 0.000000 0.000000 0.587522 1a 1 0.000000 0.000000 0.000000 0.00 4 Na Na4 1.0000 0.000000 0.500000 0.412478 1a 1 0.000000 0.000000 0.000000 0.00 5 Na Na5 1.0000 0.250000 0.750000 0.500000 1a 1 0.000000 0.000000 0.000000 0.00 6 Na Na6 1.0000 0.000000 0.500000 0.587522 1a 1 0.000000 0.000000 0.000000 0.00 7 Na Na7 1.0000 0.500000 0.000000 0.412478 1a 1 0.000000 0.000000 0.000000 0.00 8 Na Na8 1.0000 0.750000 0.250000 0.500000 1a 1 0.000000 0.000000 0.000000 0.00 9 Na Na9 1.0000 0.500000 0.000000 0.587522 1a 1 0.000000 0.000000 0.000000 0.00 10 Na Na10 1.0000 0.500000 0.500000 0.412478 1a 1 0.000000 0.000000 0.000000 0.00 11 Na Na11 1.0000 0.750000 0.750000 0.500000 1a 1 0.000000 0.000000 0.000000 0.00 12 Na Na12 1.0000 0.500000 0.500000 0.587522 1a 1 0.000000 0.000000 0.000000 0.00 0 0 0 0 0 0 0 THERI 1 1 Na1 0.000000 2 Na2 0.000000 3 Na3 0.000000 4 Na4 0.000000 5 Na5 0.000000 6 Na6 0.000000 7 Na7 0.000000 8 Na8 0.000000 9 Na9 0.000000 10 Na10 0.000000 11 Na11 0.000000 12 Na12 0.000000 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 0 0 0 0 SITET 1 Na1 1.9100 249 220 60 249 220 60 204 0 2 Na2 1.9100 249 220 60 249 220 60 204 0 3 Na3 1.9100 249 220 60 249 220 60 204 0 4 Na4 1.9100 249 220 60 249 220 60 204 0 5 Na5 1.9100 249 220 60 249 220 60 204 0 6 Na6 1.9100 249 220 60 249 220 60 204 0 7 Na7 1.9100 249 220 60 249 220 60 204 0 8 Na8 1.9100 249 220 60 249 220 60 204 0 9 Na9 1.9100 249 220 60 249 220 60 204 0 10 Na10 1.9100 249 220 60 249 220 60 204 0 11 Na11 1.9100 249 220 60 249 220 60 204 0 12 Na12 1.9100 249 220 60 249 220 60 204 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 Na 1.9100 249 220 60 249 220 60 204 0 0 0 0 0 0 SCENE 0.088371 -0.007642 0.996058 0.000000 0.078913 0.996881 0.000647 0.000000 -0.992957 0.078545 0.088698 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 1.796 HBOND 0 2 STYLE DISPF 37753794 MODEL 0 1 0 SURFS 0 1 1 SECTS 32 1 FORMS 0 1 ATOMS 0 0 1 BONDS 1 POLYS 1 VECTS 1.#INF00 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 204 1 1.000 180 180 180 ISURF 1 1 0.5 255 255 0 127 255 0 0 0 0 TEX3P 1 0.00000E+00 1.00000E+00 SECTP 1 7.80602E-31 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 CONTR 0.1 -1 1 1 10 -1 2 5 2 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 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 SECCL 0 TEXCL 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