# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91a5cc27-8e11-4ec6-b61e-de42d6db5ca3/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 K4Ba(VS4)2 / Ibam (72) / materials id 558121](https://mdr.nims.go.jp/datasets/64dc83a7-2d37-4263-a272-216ca8176a12)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </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 = 342.774900     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 Ba V S   1.0     8.9226459600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.2125808800000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8753317700000007 K Ba V S  16   4   8  32Direct   0.0000000000000000  0.2498929100000000  0.2500000000000000   0.5000000000000000  0.2501070900000000  0.7500000000000000   0.6261322200000000  0.0763571300000000  0.5000000000000000   0.8738677800000000  0.4236428700000000  0.0000000000000000   0.5000000000000000  0.2501070900000000  0.2500000000000000   0.3738677800000000  0.0763571300000000  0.0000000000000000   0.1261322200000000  0.4236428700000000  0.5000000000000000   0.0000000000000000  0.2498929100000000  0.7500000000000000   0.5000000000000000  0.7498929100000000  0.7500000000000000   0.0000000000000000  0.7501070900000000  0.2500000000000000   0.1261322200000000  0.5763571300000000  0.0000000000000000   0.3738677800000000  0.9236428700000000  0.5000000000000000   0.0000000000000000  0.7501070900000000  0.7500000000000000   0.8738677800000000  0.5763571300000000  0.5000000000000000   0.6261322200000000  0.9236428700000000  0.0000000000000000   0.5000000000000000  0.7498929100000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.7903770999999999  0.1336918700000000  0.0000000000000000   0.7096229000000001  0.3663081300000000  0.5000000000000000   0.2903771000000000  0.3663081300000000  0.0000000000000000   0.2096229000000000  0.1336918700000000  0.5000000000000000   0.2903771000000000  0.6336918700000000  0.5000000000000000   0.2096229000000000  0.8663081300000000  0.0000000000000000   0.7903770999999999  0.8663081300000000  0.5000000000000000   0.7096229000000001  0.6336918700000000  0.0000000000000000   0.1914272900000000  0.4132260600000000  0.1776613200000000   0.7358783500000000  0.2499941700000000  0.5000000000000000   0.4743004700000000  0.3916006900000000  0.5000000000000000   0.3085727100000000  0.0867739400000000  0.6776613200000000   0.8085727100000000  0.4132260600000000  0.3223386800000000   0.2358783500000000  0.2500058300000000  0.5000000000000000   0.7641216500000000  0.2500058300000000  0.0000000000000000   0.1914272900000000  0.4132260600000000  0.8223386800000000   0.2641216500000000  0.2499941700000000  0.0000000000000000   0.6914272900000000  0.0867739400000000  0.1776613200000000   0.0256995300000000  0.1083993100000000  0.0000000000000000   0.6914272900000000  0.0867739400000000  0.8223386800000000   0.8085727100000000  0.4132260600000000  0.6776613200000000   0.9743004700000000  0.1083993100000000  0.5000000000000000   0.3085727100000000  0.0867739400000000  0.3223386800000000   0.5256995300000000  0.3916006900000000  0.0000000000000000   0.6914272900000000  0.9132260600000000  0.6776613200000000   0.2358783500000000  0.7499941700000000  0.0000000000000000   0.9743004700000000  0.8916006900000000  0.0000000000000000   0.8085727100000000  0.5867739400000000  0.1776613200000000   0.3085727100000000  0.9132260600000000  0.8223386800000000   0.7358783500000000  0.7500058300000000  0.0000000000000000   0.2641216500000000  0.7500058300000000  0.5000000000000000   0.6914272900000000  0.9132260600000000  0.3223386800000000   0.7641216500000000  0.7499941700000000  0.5000000000000000   0.1914272900000000  0.5867739400000000  0.6776613200000000   0.5256995300000000  0.6083993100000000  0.5000000000000000   0.1914272900000000  0.5867739400000000  0.3223386800000000   0.3085727100000000  0.9132260600000000  0.1776613200000000   0.4743004700000000  0.6083993100000000  0.0000000000000000   0.8085727100000000  0.5867739400000000  0.8223386800000000   0.0256995300000000  0.8916006900000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 342.774900     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     1     2 0.000 0.000 0.000