# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa94d0b7-054d-4860-aaf6-30b9810de3a7/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 KYSiS4 / P2_1 (4) / materials id 867328](https://mdr.nims.go.jp/datasets/be260c78-b08f-4be7-ad12-af03ab9accc7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Y Si S   1.0     6.3240916499999997    0.0000000000000000    0.0071289200000000     0.0000000000000000    6.5366314499999998    0.0000000000000000    -2.6348072199999999    0.0000000000000000    8.1824678899999999 K Y Si S   2   2   2   8Direct   0.2675948900000000  0.0209190200000000  0.5647560700000001   0.7324051100000000  0.5209190200000000  0.4352439300000000   0.7710644799999999  0.5015274000000001  0.9507531299999999   0.2289355200000000  0.0015274000000000  0.0492468700000000   0.2201029000000000  0.5375001300000000  0.8260368600000000   0.7798971000000000  0.0375001300000000  0.1739631400000000   0.4180141800000000  0.5362706800000000  0.6694810300000000   0.9746849700000000  0.7720745600000000  0.7791784200000000   0.0195505500000000  0.2694822100000000  0.7982038499999999   0.5774736700000000  0.0952250100000000  0.9307713399999999   0.4225263300000000  0.5952250100000001  0.0692286600000000   0.9804494499999999  0.7694822100000001  0.2017961500000000   0.0253150300000000  0.2720745600000000  0.2208215800000000   0.5819858200000000  0.0362706800000000  0.3305189700000000vasp-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     2 0.000 0.000 0.000