# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de6467eb-6637-46ff-8ffc-08234df31a42/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 ZnH4SeO6 / Pbca (61) / materials id 605344](https://mdr.nims.go.jp/datasets/bbf46251-9a1e-46e8-9a85-8d1c3ae0184d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Zn H Se O   1.0     8.9470989900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2478663999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2433146599999993 Zn H Se O   8  32   8  48Direct   0.1615451800000000  0.6749165400000000  0.6266240100000000   0.3384548200000000  0.1749165400000000  0.6266240100000000   0.8384548199999999  0.1749165400000000  0.8733759900000000   0.6615451800000001  0.6749165400000000  0.8733759900000000   0.8384548199999999  0.3250834600000000  0.3733759900000000   0.3384548200000000  0.3250834600000000  0.1266240100000000   0.1615451800000000  0.8250834600000000  0.1266240100000000   0.6615451800000001  0.8250834600000000  0.3733759900000000   0.6721450400000000  0.0861174400000000  0.6790305400000001   0.1910250600000000  0.5209125500000000  0.0528737200000000   0.6256136500000000  0.0919927700000000  0.0415651600000000   0.6816720000000001  0.6709481300000000  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0.6332395600000000  0.3456354000000000   0.5327051600000000  0.3667604400000000  0.8456354000000000   0.4672948400000000  0.8667604400000000  0.6543646000000001   0.0327051600000000  0.3667604400000000  0.6543646000000001   0.1599418200000000  0.4276768500000000  0.0477343400000000   0.6599418200000000  0.4276768500000000  0.4522656600000000   0.4896499500000000  0.8110830500000000  0.8057434200000000   0.0829294900000000  0.7824422200000000  0.9432909600000000   0.9170705100000001  0.2175577800000000  0.0567090400000000   0.0103500500000000  0.3110830500000000  0.8057434200000000   0.8400581800000000  0.9276768500000000  0.4522656600000000   0.2204876800000000  0.8925317400000000  0.3032135900000000   0.5067382000000000  0.4746246900000000  0.1406145600000000   0.5829294899999999  0.7824422200000000  0.5567090400000000   0.7204876800000000  0.8925317400000000  0.1967864100000000   0.1599418200000000  0.0723231500000000  0.5477343400000000   0.2101885200000000  0.1535859700000000  0.1071050900000000   0.4170705100000000  0.2175577800000000  0.4432909600000000   0.5829294899999999  0.7175577799999999  0.0567090400000000   0.2795123200000000  0.3925317400000000  0.3032135900000000   0.9896499500000000  0.8110830500000000  0.6942565800000000   0.7101885200000000  0.3464140300000000  0.8928949100000000   0.2204876800000000  0.6074682600000000  0.8032135900000000   0.6599418200000000  0.0723231500000000  0.9522656600000000   0.7898114800000000  0.8464140300000000  0.8928949100000000   0.7898114800000000  0.6535859700000000  0.3928949100000000   0.4932618000000000  0.5253753100000000  0.8593854400000001   0.7101885200000000  0.1535859700000000  0.3928949100000000   0.5067382000000000  0.0253753100000000  0.6406145599999999   0.0829294900000000  0.7175577799999999  0.4432909600000000   0.5103500500000000  0.1889169500000000  0.1942565800000000   0.2898114800000000  0.8464140300000000  0.6071050900000000   0.3400581800000000  0.9276768500000000  0.0477343400000000   0.7795123200000000  0.3925317400000000  0.1967864100000000   0.2795123200000000  0.1074682600000000  0.8032135900000000   0.4896499500000000  0.6889169500000000  0.3057434200000000   0.9932618000000000  0.5253753100000000  0.6406145599999999   0.9896499500000000  0.6889169500000000  0.1942565800000000   0.3400581800000000  0.5723231500000000  0.5477343400000000   0.4932618000000000  0.9746246900000000  0.3593854400000000   0.2898114800000000  0.6535859700000000  0.1071050900000000   0.7204876800000000  0.6074682600000000  0.6967864100000001   0.9170705100000001  0.2824422200000000  0.5567090400000000   0.7795123200000000  0.1074682600000000  0.6967864100000001   0.2101885200000000  0.3464140300000000  0.6071050900000000   0.5103500500000000  0.3110830500000000  0.6942565800000000   0.8400581800000000  0.5723231500000000  0.9522656600000000   0.0067382000000000  0.4746246900000000  0.3593854400000000   0.0103500500000000  0.1889169500000000  0.3057434200000000   0.9932618000000000  0.9746246900000000  0.1406145600000000   0.4170705100000000  0.2824422200000000  0.9432909600000000   0.0067382000000000  0.0253753100000000  0.8593854400000001vasp-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