# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e665e8ed-c86b-456a-b978-d3bc0520484c/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 Cs4SiSe4 / P-43n (218) / materials id 29834](https://mdr.nims.go.jp/datasets/e901f016-f7f1-4338-b752-742220457acf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 Si Se Cs   1.0    14.1032871499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1032871499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1032871499999999 Si Se Cs   8  32  32Direct   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.1003802900000000  0.1606284700000000  0.5919016100000001   0.3393715300000000  0.6003802899999999  0.9080983900000000   0.3996197100000000  0.0919016100000000  0.3393715300000000   0.6003802899999999  0.0919016100000000  0.6606284700000000   0.0919016100000000  0.3393715300000000  0.3996197100000000   0.9080983900000000  0.6606284700000000  0.3996197100000000   0.1606284700000000  0.4080983900000000  0.8996197100000000   0.1606284700000000  0.5919016100000001  0.1003802900000000   0.8393715300000000  0.4080983900000000  0.1003802900000000   0.5937876900000000  0.5937876900000000  0.5937876900000000   0.1003802900000000  0.8393715300000000  0.4080983900000000   0.3393715300000000  0.3996197100000000  0.0919016100000000   0.4080983900000000  0.8996197100000000  0.1606284700000000   0.8996197100000000  0.1606284700000000  0.4080983900000000   0.4080983900000000  0.1003802900000000  0.8393715300000000   0.5919016100000001  0.8996197100000000  0.8393715300000000   0.8996197100000000  0.8393715300000000  0.5919016100000001   0.9080983900000000  0.3393715300000000  0.6003802899999999   0.0919016100000000  0.6606284700000000  0.6003802899999999   0.3996197100000000  0.9080983900000000  0.6606284700000000   0.6003802899999999  0.9080983900000000  0.3393715300000000   0.6606284700000000  0.6003802899999999  0.0919016100000000   0.6606284700000000  0.3996197100000000  0.9080983900000000   0.8393715300000000  0.5919016100000001  0.8996197100000000   0.9062123100000000  0.0937876900000000  0.9062123100000000   0.9062123100000000  0.9062123100000000  0.0937876900000000   0.0937876900000000  0.9062123100000000  0.9062123100000000   0.4062123100000000  0.4062123100000000  0.5937876900000000   0.5937876900000000  0.4062123100000000  0.4062123100000000   0.4062123100000000  0.5937876900000000  0.4062123100000000   0.0937876900000000  0.0937876900000000  0.0937876900000000   0.5919016100000001  0.1003802900000000  0.1606284700000000   0.3474924300000000  0.3474924300000000  0.3474924300000000   0.1525075700000000  0.8474924300000000  0.1525075700000000   0.8474924300000000  0.1525075700000000  0.1525075700000000   0.1525075700000000  0.1525075700000000  0.8474924300000000   0.3474924300000000  0.6525075700000000  0.6525075700000000   0.6525075700000000  0.6525075700000000  0.3474924300000000   0.6525075700000000  0.3474924300000000  0.6525075700000000   0.8474924300000000  0.8474924300000000  0.8474924300000000   0.3483602200000000  0.1369712300000000  0.0844682700000000   0.3483602200000000  0.8630287700000000  0.9155317300000000   0.1369712300000000  0.0844682700000000  0.3483602200000000   0.8630287700000000  0.0844682700000000  0.6516397800000000   0.0844682700000000  0.3483602200000000  0.1369712300000000   0.9155317300000000  0.6516397800000000  0.1369712300000000   0.1516397800000000  0.4155317300000000  0.6369712300000000   0.1516397800000000  0.5844682700000000  0.3630287700000000   0.8483602200000000  0.4155317300000000  0.3630287700000000   0.5844682700000000  0.3630287700000000  0.1516397800000000   0.3630287700000000  0.8483602200000000  0.4155317300000000   0.3630287700000000  0.1516397800000000  0.5844682700000000   0.4155317300000000  0.6369712300000000  0.1516397800000000   0.6369712300000000  0.1516397800000000  0.4155317300000000   0.4155317300000000  0.3630287700000000  0.8483602200000000   0.5844682700000000  0.6369712300000000  0.8483602200000000   0.6369712300000000  0.8483602200000000  0.5844682700000000   0.9155317300000000  0.3483602200000000  0.8630287700000000   0.0844682700000000  0.6516397800000000  0.8630287700000000   0.1369712300000000  0.9155317300000000  0.6516397800000000   0.8630287700000000  0.9155317300000000  0.3483602200000000   0.6516397800000000  0.8630287700000000  0.0844682700000000   0.6516397800000000  0.1369712300000000  0.9155317300000000   0.8483602200000000  0.5844682700000000  0.6369712300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     1     1     1 0.000 0.000 0.000