# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/baa89746-b654-4190-abe8-f80f1ed21c57/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 Sn(SeO3)2 / Pa-3 (205) / materials id 556672](https://mdr.nims.go.jp/datasets/2fc5e913-afa7-4683-946c-bd56c61fbe57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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>  24</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 Sn Se O   1.0     8.2451342299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2451342299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2451342299999997 Sn Se O   4   8  24Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8337192300000000  0.1662807700000000  0.6662807700000000   0.1662807700000000  0.8337192300000000  0.3337192300000000   0.6662807700000000  0.6662807700000000  0.6662807700000000   0.1662807700000000  0.6662807700000000  0.8337192300000000   0.3337192300000000  0.1662807700000000  0.8337192300000000   0.8337192300000000  0.3337192300000000  0.1662807700000000   0.6662807700000000  0.8337192300000000  0.1662807700000000   0.3337192300000000  0.3337192300000000  0.3337192300000000   0.2457972300000000  0.4683302400000000  0.4677039200000000   0.9677039200000001  0.2457972300000000  0.0316697600000000   0.0322960800000000  0.7457972300000000  0.4683302400000000   0.4677039200000000  0.2542027700000000  0.9683302400000000   0.2542027700000000  0.9683302400000000  0.4677039200000000   0.5316697600000000  0.5322960799999998  0.7542027700000000   0.9683302400000000  0.0322960800000000  0.7542027700000000   0.5322960799999998  0.7457972300000000  0.0316697600000000   0.5316697600000000  0.9677039200000001  0.2542027700000000   0.4683302400000000  0.0322960800000000  0.7457972300000000   0.7542027700000000  0.9683302400000000  0.0322960800000000   0.2542027700000000  0.5316697600000000  0.9677039200000001   0.0316697600000000  0.5322960799999998  0.7457972300000000   0.0316697600000000  0.9677039200000001  0.2457972300000000   0.2457972300000000  0.0316697600000000  0.9677039200000001   0.4683302400000000  0.4677039200000000  0.2457972300000000   0.7542027700000000  0.5316697600000000  0.5322960799999998   0.9683302400000000  0.4677039200000000  0.2542027700000000   0.0322960800000000  0.7542027700000000  0.9683302400000000   0.4677039200000000  0.2457972300000000  0.4683302400000000   0.5322960799999998  0.7542027700000000  0.5316697600000000   0.9677039200000001  0.2542027700000000  0.5316697600000000   0.7457972300000000  0.0316697600000000  0.5322960799999998   0.7457972300000000  0.4683302400000000  0.0322960800000000vasp-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