# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4200556e-fa16-4b07-b2ea-2977a6d15bb5/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 Ba(BO2)2 / R3c (161) / materials id 5730](https://mdr.nims.go.jp/datasets/492719c3-0dd3-461f-bcd7-79b5fd471eb7)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 36B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 18Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 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 B O Ba 1.0 12.5522820300000006 0.0000000000000000 0.0000000000000000 -6.2761410199999998 10.8705951100000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.6605238300000007 B O Ba 36 72 18Direct 0.7090548500000000 0.2455442800000000 0.3405902500000000 0.7544557199999999 0.4635105700000000 0.3405902500000000 0.5364894300000000 0.2909451500000000 0.3405902500000000 0.0423881900000000 0.1301772400000000 0.5072569200000000 0.8698227600000000 0.9122109500000000 0.5072569200000000 0.0877890500000000 0.9576118100000000 0.5072569200000000 0.0225304600000000 0.1237874200000000 0.2435572400000000 0.1012569600000000 0.9774695400000000 0.2435572400000000 0.8762125800000000 0.8987430400000000 0.2435572400000000 0.1012569600000000 0.1237874200000000 0.7435572400000000 0.0225304600000000 0.8987430400000000 0.7435572400000000 0.8762125800000000 0.9774695400000000 0.7435572400000000 0.3757215200000000 0.5788776099999999 0.6739235800000001 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0.9967842400000000 0.6395777499999999 0.8819959400000000 0.3604222500000000 0.3572065100000000 0.8819959400000000 0.6427934900000001 0.0032157600000000 0.8819959400000000 0.3301175800000000 0.0238731700000000 0.0486626100000000 0.9761268300000000 0.3062444100000000 0.0486626100000000 0.6937555900000000 0.6698824200000000 0.0486626100000000 0.6634509100000000 0.9729110800000000 0.2153292700000000 0.0270889200000000 0.6905398400000000 0.2153292700000000 0.3094601600000000 0.3365490900000000 0.2153292700000000vasp-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