# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99411120-39b1-4d90-a4b4-1b5c35272f68/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 KPSe6 / Pca2_1 (29) / materials id 18625](https://mdr.nims.go.jp/datasets/815ba4d4-dd9b-4969-8973-b9e4172a02a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P K Se   1.0    11.5891335299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7149394100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1256186100000001 P K Se   4   4  24Direct   0.8290901100000000  0.2358735100000000  0.6594755800000001   0.1709098900000000  0.7641264900000000  0.1594755800000000   0.3290901100000000  0.7641264900000000  0.6594755800000001   0.6709098900000000  0.2358735100000000  0.1594755800000000   0.8701916500000000  0.8255570900000000  0.3485884600000000   0.1298083500000000  0.1744429100000000  0.8485884600000000   0.3701916500000000  0.1744429100000000  0.3485884600000000   0.6298083500000000  0.8255570900000000  0.8485884600000000   0.8704629200000000  0.9214458200000000  0.6924654000000000   0.1295370800000000  0.0785541800000000  0.1924654000000000   0.3704629200000000  0.0785541800000000  0.6924654000000000   0.6295370800000000  0.9214458200000000  0.1924654000000000   0.1282442300000000  0.9277007700000000  0.4526480600000000   0.8717557700000000  0.0722992300000000  0.9526480600000000   0.6282442300000000  0.0722992300000000  0.4526480600000000   0.3717557700000000  0.9277007700000000  0.9526480600000000   0.1371123600000000  0.5551216600000000  0.3065577500000000   0.8628876400000001  0.4448783400000000  0.8065577500000000   0.6371123599999999  0.4448783400000000  0.3065577500000000   0.3628876400000000  0.5551216600000000  0.8065577500000000   0.1370119700000000  0.7295350899999999  0.6330790500000000   0.8629880300000000  0.2704649100000000  0.1330790500000000   0.6370119700000000  0.2704649100000000  0.6330790500000000   0.3629880300000000  0.7295350899999999  0.1330790500000000   0.6061931700000001  0.7419908100000000  0.5410608200000000   0.3938068300000000  0.2580091900000000  0.0410608200000000   0.1061931700000000  0.2580091900000000  0.5410608200000000   0.8938068299999999  0.7419908100000000  0.0410608200000000   0.9147136400000000  0.3347755000000000  0.4818349100000000   0.0852863600000000  0.6652245000000000  0.9818349100000000   0.4147136400000000  0.6652245000000000  0.4818349100000000   0.5852863600000000  0.3347755000000000  0.9818349100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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