# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19a8ae11-dcbe-459a-b5e9-e2f509fde727/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 KB5(H2O3)4 / Aea2 (41) / materials id 706621](https://mdr.nims.go.jp/datasets/c925f29d-779b-4409-869d-070953f390e8)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 20B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 32H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 48O 16.00000000 6.00000000 PAW_PBE O 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 K B H O 1.0 10.9883570400000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.8331566699999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.0655414299999997 K B H O 4 20 32 48Direct 0.0000000000000000 0.0000000000000000 0.4868548000000000 0.5000000000000000 0.0000000000000000 0.9868548000000000 0.0000000000000000 0.5000000000000000 0.9868548000000000 0.5000000000000000 0.5000000000000000 0.4868548000000000 0.0000000000000000 0.0000000000000000 0.8960085000000000 0.5000000000000000 0.0000000000000000 0.3960085000000000 0.1921846900000000 0.9043525100000001 0.8023471400000000 0.8078153100000001 0.0956474900000000 0.8023471400000000 0.3078153100000000 0.9043525100000001 0.3023471400000000 0.6921846899999999 0.0956474900000000 0.3023471400000000 0.2058999400000000 0.5577863000000001 0.4924287000000000 0.7941000600000000 0.4422137000000000 0.4924287000000000 0.2941000600000000 0.0577863000000000 0.4924287000000000 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0.0820181600000000 0.0173569300000000 0.3250071200000000 0.7393313400000000 0.9826430700000000 0.6749928800000000 0.7393313400000000 0.4826430700000000 0.3250071200000000 0.2393313400000000 0.5173569300000000 0.6749928800000000 0.2393313400000000vasp-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 2 2 0.000 0.000 0.000