# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a9f56a9-a853-42e5-b252-5fcf27552970/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 Na4SnSe4 / P-42_1c (114) / materials id 28768](https://mdr.nims.go.jp/datasets/969a1596-7a14-4d32-964e-97abb465d542)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na Se Sn   1.0     8.1207179099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1207179099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2530702500000004 Na Se Sn   8   8   2Direct   0.4073427500000000  0.1962461500000000  0.0286714400000000   0.1962461500000000  0.5926572500000000  0.9713285600000000   0.8037538500000000  0.4073427500000000  0.9713285600000000   0.5926572500000000  0.8037538500000000  0.0286714400000000   0.0926572500000000  0.6962461500000000  0.4713285600000000   0.9073427500000000  0.3037538500000000  0.4713285600000000   0.6962461500000000  0.9073427500000000  0.5286714400000000   0.3037538500000000  0.0926572500000000  0.5286714400000000   0.5977635299999999  0.2559772100000000  0.6911718099999999   0.4022364700000000  0.7440227900000000  0.6911718099999999   0.7559772100000000  0.0977635300000000  0.1911718100000000   0.0977635300000000  0.2440227900000000  0.8088281900000001   0.9022364700000000  0.7559772100000000  0.8088281900000001   0.2440227900000000  0.9022364700000000  0.1911718100000000   0.7440227900000000  0.5977635299999999  0.3088281900000000   0.2559772100000000  0.4022364700000000  0.3088281900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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