# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4bea84f0-1b23-425d-8011-6a84bdf38557/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 KPt2S3 / R-3m (166) / materials id 30533](https://mdr.nims.go.jp/datasets/416e03c1-97c5-4720-9d17-609a081db81f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 K Pt S   1.0     7.0724198300000003    0.0000000000000000    0.0000000000000000    -3.5362099100000002    6.1248952399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.0084056799999992 K Pt S   6  12  18Direct   0.6666666700000000  0.3333333300000000  0.0268414400000000   0.0000000000000000  0.0000000000000000  0.3064919000000000   0.3333333300000000  0.6666666700000000  0.3601747700000000   0.6666666700000000  0.3333333300000000  0.6398252300000000   0.0000000000000000  0.0000000000000000  0.6935081000000001   0.3333333300000000  0.6666666700000000  0.9731585600000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.5040064100000000  0.0080128100000000  0.2271890700000000   0.9919871900000000  0.4959935900000000  0.2271890700000000   0.5040064100000000  0.4959935900000000  0.2271890700000000   0.1626602600000000  0.8373397400000000  0.1061442600000000   0.1626602600000000  0.3253205200000000  0.1061442600000000   0.6746794800000000  0.8373397400000000  0.1061442600000000   0.1706730800000000  0.3413461400000000  0.5605224000000000   0.6586538600000000  0.8293269200000000  0.5605224000000000   0.1706730800000000  0.8293269200000000  0.5605224000000000   0.8293269200000000  0.1706730800000000  0.4394776000000000   0.8293269200000000  0.6586538600000000  0.4394776000000000   0.3413461400000000  0.1706730800000000  0.4394776000000000   0.8373397400000000  0.6746794800000000  0.8938557400000000   0.3253205200000000  0.1626602600000000  0.8938557400000000   0.8373397400000000  0.1626602600000000  0.8938557400000000   0.4959935900000000  0.5040064100000000  0.7728109300000000   0.4959935900000000  0.9919871900000000  0.7728109300000000   0.0080128100000000  0.5040064100000000  0.7728109300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     3     1 0.000 0.000 0.000