# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cf79374b-b265-456d-b2b5-1ef9cbae0a44/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 La3SiAgSe7 / P6_3 (173) / materials id 6485](https://mdr.nims.go.jp/datasets/740b9053-ff23-4801-bf01-64af7cd9fe45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 Ag La   1.0    10.7110037299999998   -0.0000000200000000    0.0000000000000000    -5.3555018499999996    9.2760013499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0234264900000003 Si Se Ag La   2  14   2   6Direct   0.3333333300000000  0.6666666700000000  0.6720219199999999   0.6666666700000000  0.3333333300000000  0.1720219200000000   0.8921753000000000  0.4778975500000000  0.0245581800000000   0.1078247000000000  0.5221024500000000  0.5245581800000000   0.4142777400000000  0.8921753000000000  0.5245581800000000   0.5221024500000000  0.4142777400000000  0.0245581800000000   0.7313062100000001  0.9063475700000000  0.7713427600000000   0.9063475700000000  0.1750413500000000  0.2713427600000000   0.4778975500000000  0.5857222600000001  0.5245581800000000   0.5857222600000001  0.1078247000000000  0.0245581800000000   0.3333333300000000  0.6666666700000000  0.0469288800000000   0.6666666700000000  0.3333333300000000  0.5469288800000001   0.2686937900000000  0.0936524300000000  0.2713427600000000   0.0936524300000000  0.8249586500000000  0.7713427600000000   0.1750413500000000  0.2686937900000000  0.7713427600000000   0.8249586500000000  0.7313062100000001  0.2713427600000000   0.0000000000000000  0.0000000000000000  0.8020628200000000   0.0000000000000000  0.0000000000000000  0.3020628200000000   0.6425361400000000  0.8742592900000000  0.2591445300000000   0.8742592900000000  0.2317231500000000  0.7591445300000000   0.7682768500000000  0.6425361400000000  0.7591445300000000   0.2317231500000000  0.3574638600000000  0.2591445300000000   0.1257407100000000  0.7682768500000000  0.2591445300000000   0.3574638600000000  0.1257407100000000  0.7591445300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     2     3 0.000 0.000 0.000