# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ac6c983-65ec-4b13-b6bd-db074f70a80e/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 La3AgSnS7 / P6_3 (173) / materials id 542888](https://mdr.nims.go.jp/datasets/e57a0093-6932-4511-9a78-4ca2ec29acd5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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>  28</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 = 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 La Sn Ag S   1.0    10.3290630700000001   -0.0000000100000000    0.0000000000000000    -5.1645315399999996    8.9452310300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9341591600000001 La Sn Ag S   6   2   2  14Direct   0.6414136600000000  0.7725184899999999  0.0776946500000000   0.8688951700000000  0.6414136600000000  0.5776946500000000   0.7725184899999999  0.1311048300000000  0.5776946500000000   0.2274815100000000  0.8688951700000000  0.0776946500000000   0.1311048300000000  0.3585863400000000  0.0776946500000000   0.3585863400000000  0.2274815100000000  0.5776946500000000   0.3333333300000000  0.6666666700000000  0.6551345100000000   0.6666666700000000  0.3333333300000000  0.1551345100000000   0.0000000000000000  0.0000000000000000  0.0228669000000000   0.0000000000000000  0.0000000000000000  0.5228669000000000   0.8321633600000000  0.1001004800000000  0.0587032900000000   0.7320628700000000  0.8321633600000000  0.5587032900000000   0.1001004800000000  0.2679371300000000  0.5587032900000000   0.8998995200000000  0.7320628700000000  0.0587032900000000   0.2679371300000000  0.1678366400000000  0.0587032900000000   0.1678366400000000  0.8998995200000000  0.5587032900000000   0.9089506400000000  0.4229283800000000  0.3249381600000000   0.4860222800000000  0.9089506400000000  0.8249381600000000   0.4229283800000000  0.5139777200000000  0.8249381600000000   0.5770716200000000  0.4860222800000000  0.3249381600000000   0.5139777200000000  0.0910493600000000  0.3249381600000000   0.0910493600000000  0.5770716200000000  0.8249381600000000   0.3333333300000000  0.6666666700000000  0.2582903200000000   0.6666666700000000  0.3333333300000000  0.7582903200000000vasp-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