# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58a60b0c-a1ed-4848-ba1a-371739566ede/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 Na5SiAs3 / P2_1/c (14) / materials id 18139](https://mdr.nims.go.jp/datasets/3d1e9f9b-e272-4402-8f70-12d5d4c25e96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Si As   1.0     8.1517980699999999    0.0000000000000000   -0.0156611800000000     0.0000000000000000    7.4441335300000002    0.0000000000000000    -8.0697773700000006    0.0000000000000000   13.3207261199999998 Na Si As  20   4  12Direct   0.4410080200000000  0.4947860700000000  0.7571753200000000   0.5589919800000001  0.9947860700000000  0.7428246800000000   0.5589919800000001  0.5052139300000000  0.2428246800000000   0.4410080200000000  0.0052139300000000  0.2571753200000000   0.7496482300000000  0.0315782300000000  0.5837435700000000   0.2503517700000000  0.5315782300000000  0.9162564300000000   0.2503517700000000  0.9684217700000000  0.4162564300000000   0.7496482300000000  0.4684217700000000  0.0837435700000000   0.9138550400000000  0.5153623500000000  0.5883796999999999   0.0861449600000000  0.0153623500000000  0.9116203000000001   0.0861449600000000  0.4846376500000000  0.4116203000000000   0.9138550400000000  0.9846376500000000  0.0883797000000000   0.8426452100000000  0.6634767699999999  0.9196760200000000   0.1573547900000000  0.1634767700000000  0.5803239800000000   0.1573547900000000  0.3365232300000000  0.0803239800000000   0.8426452100000000  0.8365232300000001  0.4196760200000000   0.1663393800000000  0.8476787900000000  0.7412219700000000   0.8336606200000000  0.3476787900000000  0.7587780300000000   0.8336606200000000  0.1523212100000000  0.2587780300000000   0.1663393800000000  0.6523212100000000  0.2412219700000000   0.5150423600000000  0.8597162000000000  0.0851620300000000   0.4849576400000000  0.3597162000000000  0.4148379700000000   0.4849576400000000  0.1402838000000000  0.9148379700000000   0.5150423600000000  0.6402838000000000  0.5851620300000000   0.2403995200000000  0.7611077400000000  0.5805847000000000   0.7596004800000000  0.2611077400000000  0.9194153000000000   0.7596004800000000  0.2388922600000000  0.4194153000000000   0.2403995200000000  0.7388922600000001  0.0805847000000000   0.8092817700000000  0.7344814800000000  0.7258560600000000   0.1907182300000000  0.2344814800000000  0.7741439400000000   0.1907182300000000  0.2655185200000000  0.2741439400000000   0.8092817700000000  0.7655185200000000  0.2258560600000000   0.5232018800000000  0.8147162300000000  0.9339301799999999   0.4767981200000000  0.3147162300000000  0.5660698200000001   0.4767981200000000  0.1852837700000000  0.0660698200000000   0.5232018800000000  0.6852837700000001  0.4339301800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     3     3     1 0.000 0.000 0.000