# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa07a5af-a303-46dc-9611-f268b991bf0c/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 KTa5O13 / Pbcm (57) / materials id 27169](https://mdr.nims.go.jp/datasets/8b045a54-6501-4025-a7fb-a196cc476dc2) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 52O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 4K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 20Ta 180.94800000 11.00000000 PAW_PBE Ta_pv 07Sep2000 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 O K Ta 1.0 5.6668240299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.7292170000000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 16.9115470999999999 O K Ta 52 4 20Direct 0.3987535700000000 0.7461629300000000 0.3882630800000000 0.3987535700000000 0.7538370700000000 0.6117369200000000 0.6012464300000000 0.2461629300000000 0.1117369200000000 0.6012464300000000 0.2538370700000000 0.8882630800000000 0.6012464300000000 0.2538370700000000 0.6117369200000000 0.6012464300000000 0.2461629300000000 0.3882630800000000 0.3987535700000000 0.7538370700000000 0.8882630800000000 0.3987535700000000 0.7461629300000000 0.1117369200000000 0.4067165300000000 0.9951979100000000 0.3653036900000000 0.4067165300000000 0.5048020900000000 0.6346963100000000 0.5932834700000000 0.4951979100000000 0.1346963100000000 0.5932834700000000 0.0048020900000000 0.8653036900000000 0.5932834700000000 0.0048020900000000 0.6346963100000000 0.5932834700000000 0.4951979100000000 0.3653036900000000 0.4067165300000000 0.5048020900000000 0.8653036900000000 0.4067165300000000 0.9951979100000000 0.1346963100000000 0.3625459900000000 0.3741585500000000 0.4870803600000000 0.3625459900000000 0.1258414500000000 0.5129196400000000 0.6334670300000000 0.6523268000000000 0.7500000000000000 0.6374540100000000 0.8741585500000000 0.0129196400000000 0.6374540100000000 0.6258414500000000 0.5129196400000000 0.6374540100000000 0.8741585500000000 0.4870803600000000 0.3625459900000000 0.1258414500000000 0.9870803600000000 0.3625459900000000 0.3741585500000000 0.0129196400000000 0.0910306100000000 0.4838119300000000 0.1362563200000000 0.0910306100000000 0.0161880700000000 0.8637436800000000 0.9089693900000000 0.9838119300000000 0.3637436800000000 0.9089693900000000 0.5161880700000000 0.6362563200000000 0.9089693900000000 0.5161880700000000 0.8637436800000000 0.9089693900000000 0.9838119300000000 0.1362563200000000 0.0910306100000000 0.0161880700000000 0.6362563200000000 0.0910306100000000 0.4838119300000000 0.3637436800000000 0.1322797400000000 0.2188836500000000 0.1256480500000000 0.1322797400000000 0.2811163500000000 0.8743519500000000 0.8677202600000000 0.7188836500000000 0.3743519500000000 0.8677202600000000 0.7811163500000000 0.6256480500000000 0.8677202600000000 0.7811163500000000 0.8743519500000000 0.8677202600000000 0.7188836500000000 0.1256480500000000 0.1322797400000000 0.2811163500000000 0.6256480500000000 0.1322797400000000 0.2188836500000000 0.3743519500000000 0.1294957500000000 0.6056539500000000 0.9962471500000000 0.1294957500000000 0.8943460500000000 0.0037528500000000 0.8705042500000000 0.1056539500000000 0.5037528499999999 0.8705042500000000 0.3943460500000000 0.4962471500000000 0.8705042500000000 0.3943460500000000 0.0037528500000000 0.8705042500000000 0.1056539500000000 0.9962471500000000 0.1294957500000000 0.8943460500000000 0.4962471500000000 0.1294957500000000 0.6056539500000000 0.5037528499999999 0.3665329700000000 0.3476732000000000 0.2500000000000000 0.3665329700000000 0.1523268000000000 0.7500000000000000 0.6334670300000000 0.8476732000000000 0.2500000000000000 0.6374540100000000 0.6258414500000000 0.9870803600000000 0.8003322800000000 0.3263036600000000 0.7500000000000000 0.8003322800000000 0.1736963400000000 0.2500000000000000 0.1996677200000000 0.8263036600000000 0.7500000000000000 0.1996677200000000 0.6736963400000000 0.2500000000000000 0.3370890900000000 0.7500000000000000 0.5000000000000000 0.6629109100000000 0.2500000000000000 0.0000000000000000 0.6629109100000000 0.2500000000000000 0.5000000000000000 0.3370890900000000 0.7500000000000000 0.0000000000000000 0.3465550800000000 0.3661119800000000 0.3630239000000000 0.3465550800000000 0.1338880200000000 0.6369761000000000 0.6534449200000000 0.8661119800000000 0.1369761000000000 0.6534449200000000 0.6338880200000000 0.8630239000000000 0.6534449200000000 0.6338880200000000 0.6369761000000000 0.6534449200000000 0.8661119800000000 0.3630239000000000 0.3465550800000000 0.1338880200000000 0.8630239000000000 0.3465550800000000 0.3661119800000000 0.1369761000000000 0.1591141100000000 0.0633622000000000 0.4248179100000000 0.1591141100000000 0.4366378000000000 0.5751820900000000 0.8408858900000000 0.5633622000000000 0.0751820900000000 0.8408858900000000 0.9366378000000000 0.9248179100000000 0.8408858900000000 0.9366378000000000 0.5751820900000000 0.8408858900000000 0.5633622000000000 0.4248179100000000 0.1591141100000000 0.4366378000000000 0.9248179100000000 0.1591141100000000 0.0633622000000000 0.0751820900000000vasp-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 3 2 1 0.000 0.000 0.000