# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/83049989-274f-4cfa-8666-2d81a26788ed/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for CdB2F8 / Pbca (61) / materials id 557364](https://mdr.nims.go.jp/datasets/28651bd2-00eb-4d2c-91c0-b325c54d28aa) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Cd 112.41100000 12.00000000 PAW_PBE Cd 06Sep2000 16B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 64F 18.99800000 7.00000000 PAW_PBE F 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Cd B F 1.0 8.7172411699999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.2176883699999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.1416468599999998 Cd B F 8 16 64Direct 0.7807834700000000 0.6028880500000000 0.5325341000000000 0.2192165300000000 0.1028880500000000 0.9674659000000000 0.7192165300000000 0.3971119500000000 0.0325341000000000 0.2807834700000000 0.8971119500000000 0.4674659000000000 0.2192165300000000 0.3971119500000000 0.4674659000000000 0.2807834700000000 0.6028880500000000 0.9674659000000000 0.7192165300000000 0.1028880500000000 0.5325341000000000 0.7807834700000000 0.8971119500000000 0.0325341000000000 0.9969308600000000 0.9408915600000000 0.7236546800000000 0.1869169700000000 0.6572670800000000 0.6065062400000000 0.8130830300000000 0.3427329200000000 0.3934937600000000 0.1869169700000000 0.8427329200000000 0.1065062400000000 0.0030691400000000 0.0591084400000000 0.2763453200000000 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0.0868658400000000 0.8883542200000000 0.6178586600000000 0.3003283100000000 0.2254806900000000 0.8154411300000000 0.2514238500000000 0.2392536100000000 0.5579946000000000 0.5796855599999999 0.4262956600000000 0.1216766200000000 0.1224395100000000 0.5266050600000001 0.8372239200000000 0.4131341600000000 0.7392536100000000 0.5579946000000000 0.9203144400000000 0.7745193100000000 0.3154411300000000 0.2485761500000000 0.1116457800000000 0.3821413400000000 0.6996716900000000 0.6116457799999999 0.3821413400000000 0.8003283100000000 0.0266050600000000 0.8372239200000000 0.0868658400000000 0.7607463900000000 0.4420054000000000 0.4203144400000000 0.0737043400000000 0.6216766200000000 0.1224395100000000 0.8967294000000000 0.4796985200000000 0.6737458500000000 0.2392536100000000 0.9420054000000000 0.0796855600000000 0.2396635000000000 0.2756137900000000 0.0093452800000000 0.5737043399999999 0.8783233800000000 0.8775604900000000 0.0736230600000000 0.9785923200000000 0.3505293700000000 0.5737043399999999 0.6216766200000000 0.3775604900000000 0.2607463900000000 0.0579946000000000 0.5796855599999999 0.1032706000000000 0.5203014800000000 0.3262541500000000 0.6116457799999999 0.1178586600000000 0.3003283100000000 0.8883542200000000 0.8821413400000000 0.8003283100000000 0.3883542200000000 0.6178586600000000 0.1996716900000000 0.2254806900000000 0.6845588700000000 0.7514238500000000 0.6032706000000000 0.9796985200000000 0.6737458500000000 0.6032706000000000 0.5203014800000000 0.1737458500000000 0.9262956600000000 0.1216766200000000 0.3775604900000000 0.1032706000000000 0.9796985200000000 0.8262541500000000 0.9262956600000000 0.3783233800000000 0.8775604900000000 0.4263769400000000 0.4785923200000000 0.3505293700000000 0.7254806899999999 0.6845588700000000 0.7485761500000000 0.2396635000000000 0.2243862100000000 0.5093452800000000 0.2603365000000000 0.7756137900000000 0.0093452800000000 0.5736230600000001 0.9785923200000000 0.1494706300000000 0.3967294000000000 0.0203014800000000 0.3262541500000000 0.5266050600000001 0.6627760800000000 0.9131341600000000 0.7607463900000000 0.0579946000000000 0.9203144400000000 0.7745193100000000 0.1845588700000000 0.7485761500000000 0.0266050600000000 0.6627760800000000 0.5868658400000000 0.7603365000000000 0.7756137900000000 0.4906547200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000