# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d60f4d6-7b59-47f1-9a8f-e97dae6ead4d/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 Na3AsS3 / P2_13 (198) / materials id 5830](https://mdr.nims.go.jp/datasets/71fb893c-5e12-43c0-8e6a-c01c19bb1697)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   4</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na S As   1.0     8.4627764400000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4627764400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4627764400000007 Na S As  12  12   4Direct   0.5794103500000001  0.5794103500000001  0.5794103500000001   0.9205896500000000  0.4205896500000000  0.0794103500000000   0.0794103500000000  0.9205896500000000  0.4205896500000000   0.4205896500000000  0.0794103500000000  0.9205896500000000   0.3191581200000000  0.3191581200000000  0.3191581200000000   0.1808418800000000  0.6808418800000000  0.8191581200000000   0.8191581200000000  0.1808418800000000  0.6808418800000000   0.6808418800000000  0.8191581200000000  0.1808418800000000   0.8118538900000000  0.8118538900000000  0.8118538900000000   0.6881461099999999  0.1881461100000000  0.3118538900000000   0.3118538900000000  0.6881461099999999  0.1881461100000000   0.1881461100000000  0.3118538900000000  0.6881461099999999   0.7755534800000000  0.1081406800000000  0.0014266100000000   0.7244465200000000  0.8918593200000000  0.5014266100000000   0.2755534800000000  0.3918593200000000  0.9985733900000000   0.1081406800000000  0.0014266100000000  0.7755534800000000   0.2244465200000000  0.6081406800000000  0.4985733900000000   0.4985733900000000  0.2244465200000000  0.6081406800000000   0.6081406800000000  0.4985733900000000  0.2244465200000000   0.8918593200000000  0.5014266100000000  0.7244465200000000   0.9985733900000000  0.2755534800000000  0.3918593200000000   0.3918593200000000  0.9985733900000000  0.2755534800000000   0.0014266100000000  0.7755534800000000  0.1081406800000000   0.5014266100000000  0.7244465200000000  0.8918593200000000   0.9697079700000000  0.5302920300000000  0.4697079700000000   0.4697079700000000  0.9697079700000000  0.5302920300000000   0.0302920300000000  0.0302920300000000  0.0302920300000000   0.5302920300000000  0.4697079700000000  0.9697079700000000vasp-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     2     2     2 0.000 0.000 0.000