# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abe6de4d-51a9-42c4-a23a-e6e03ff662b4/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 KGaPO4F / Pna2_1 (33) / materials id 9332](https://mdr.nims.go.jp/datasets/5dac3d0d-e116-4482-8ec5-792fc4e5182f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>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 F P K Ga   1.0    12.7686160999999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3241008200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4954848500000004 O F P K Ga  32   8   8   8   8Direct   0.7572324600000000  0.5407276700000000  0.6322335700000000   0.5968952500000000  0.3150092700000000  0.2452825200000000   0.9031047500000000  0.8150092700000000  0.7452825199999999   0.0968952500000000  0.1849907300000000  0.2452825200000000   0.5986702900000000  0.6898347400000000  0.7818276500000000   0.4013297100000000  0.3101652600000000  0.2818276500000000   0.0986702900000000  0.8101652600000000  0.7818276500000000   0.9013297100000000  0.1898347400000000  0.2818276500000000   0.7415392700000000  0.9505653900000000  0.9030491100000000   0.2584607300000000  0.0494346100000000  0.4030491100000000   0.2415392700000000  0.5494346100000000  0.9030491100000000   0.7584607300000000  0.4505653900000000  0.4030491100000000   0.7427675400000000  0.0407276700000000  0.1322335700000000   0.2572324600000000  0.9592723300000000  0.6322335700000000   0.2427675400000000  0.4592723300000000  0.1322335700000000   0.4031047500000000  0.6849907300000000  0.7452825199999999   0.8861839700000000  0.1924998600000000  0.9874555600000000   0.1138160300000000  0.8075001400000000  0.4874555600000000   0.3861839700000000  0.3075001400000000  0.9874555600000000   0.4886878900000000  0.9694364100000000  0.8844961900000000   0.8867125700000000  0.8068370100000000  0.0451743300000000   0.1132874300000000  0.1931629900000000  0.5451743300000000   0.3867125700000000  0.6931629900000000  0.0451743300000000   0.6132874300000000  0.3068370100000000  0.5451743300000000   0.9866750900000000  0.4829493300000000  0.1516022300000000   0.0133249100000000  0.5170506699999999  0.6516022299999999   0.4866750900000000  0.0170506700000000  0.1516022300000000   0.5133249100000000  0.9829493300000000  0.6516022299999999   0.0113121100000000  0.4694364100000000  0.3844961900000000   0.9886878900000000  0.5305635900000000  0.8844961900000000   0.5113121100000000  0.0305635900000000  0.3844961900000000   0.6138160300000000  0.6924998600000001  0.4874555600000000   0.7734679700000000  0.4815130900000000  0.1435716400000000   0.2265320300000000  0.5184869100000000  0.6435716400000000   0.2734679700000000  0.0184869100000000  0.1435716400000000   0.7265320300000000  0.9815130900000000  0.6435716400000000   0.7293981500000000  0.0264024100000000  0.3935489500000000   0.2706018500000000  0.9735975900000000  0.8935489500000000   0.2293981500000000  0.4735975900000000  0.3935489500000000   0.7706018500000000  0.5264024100000000  0.8935489500000000   0.8162749700000000  0.0001533000000000  0.0162313400000000   0.1837250300000000  0.9998467000000000  0.5162313400000000   0.3162749700000000  0.4998467000000000  0.0162313400000000   0.6837250300000000  0.5001533000000000  0.5162313400000000   0.4996618100000000  0.8277203100000000  0.7646752999999999   0.5003381900000000  0.1722796900000000  0.2646753000000000   0.9996618100000000  0.6722796900000000  0.7646752999999999   0.0003381900000000  0.3277203100000000  0.2646753000000000   0.1209108100000000  0.2262703100000000  0.8129844600000000   0.3790891900000000  0.7262703100000000  0.3129844600000000   0.6209108100000000  0.2737296900000000  0.8129844600000000   0.6044411800000000  0.6934445400000000  0.0692633500000000   0.8955588200000000  0.1934445400000000  0.5692633499999999   0.3955588200000000  0.3065554600000000  0.5692633499999999   0.1044411800000000  0.8065554600000000  0.0692633500000000   0.8790891900000000  0.7737296900000000  0.3129844600000000   0.8882377200000000  0.4944946400000000  0.0143790800000000   0.1117622800000000  0.5055053600000000  0.5143790800000000   0.3882377200000000  0.0055053600000000  0.0143790800000000   0.7466768699999999  0.2516753100000000  0.2639247300000000   0.2533231300000000  0.7483246900000000  0.7639247300000001   0.2466768700000000  0.2483246900000000  0.2639247300000000   0.7533231300000001  0.7516753100000000  0.7639247300000001   0.6117622800000000  0.9944946400000000  0.5143790800000000vasp-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     3     2 0.000 0.000 0.000