# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9620410-af63-4ee0-a207-b276e853bf9e/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 NaSb(PS3)2 / P2_1/c (14) / materials id 554384](https://mdr.nims.go.jp/datasets/3ade3040-8b37-48d4-bc97-df5295b2fd4f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 = 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 Sb P S   1.0    11.1471581900000007    0.0000000000000000    0.0313772800000000     0.0000000000000000    7.1835229399999996    0.0000000000000000    -3.7518665400000000    0.0000000000000000   10.8937293000000004 Na Sb P S   4   4   8  24Direct   0.5936330500000000  0.8908857800000000  0.8792641800000001   0.4063669500000000  0.1091142200000000  0.1207358200000000   0.4063669500000000  0.3908857800000000  0.6207358199999999   0.5936330500000000  0.6091142199999999  0.3792641800000000   0.1286014800000000  0.8526685899999999  0.3252546300000000   0.8713985200000001  0.1473314100000000  0.6747453700000000   0.1286014800000000  0.6473314100000001  0.8252546300000000   0.8713985200000001  0.3526685900000000  0.1747453700000000   0.7575941900000001  0.1011697900000000  0.3352001700000000   0.2424058100000000  0.8988302100000000  0.6647998300000000   0.2468996800000000  0.1243621900000000  0.7992725500000000   0.2424058100000000  0.6011697899999999  0.1647998300000000   0.7531003199999999  0.6243621900000000  0.7007274500000000   0.2468996800000000  0.3756378100000000  0.2992725500000000   0.7531003199999999  0.8756378100000000  0.2007274500000000   0.7575941900000001  0.3988302100000000  0.8352001700000000   0.8238616300000000  0.4931345300000000  0.5780928200000000   0.6572047800000000  0.1904983600000000  0.7224383200000000   0.3427952200000000  0.6904983600000000  0.7775616800000000   0.8770504700000000  0.6872758500000000  0.3081356600000000   0.6572047800000000  0.3095016400000000  0.2224383200000000   0.5754956900000000  0.7820555499999999  0.1317533500000000   0.1761383700000000  0.9931345300000000  0.9219071800000000   0.3145768600000000  0.5002107700000000  0.0398981700000000   0.1229495300000000  0.3127241500000000  0.6918643400000000   0.6854231399999999  0.4997892300000000  0.9601018300000000   0.6854231399999999  0.0002107700000000  0.4601018300000000   0.9412959400000001  0.1923163900000000  0.3945620200000000   0.3145768600000000  0.9997892300000000  0.5398981700000001   0.4245043100000000  0.2820555500000000  0.3682466500000000   0.8238616300000000  0.0068654700000000  0.0780928200000000   0.1761383700000000  0.5068654699999999  0.4219071800000000   0.4245043100000000  0.2179444500000000  0.8682466500000000   0.9412959400000001  0.3076836100000000  0.8945620200000000   0.8770504700000000  0.8127241500000000  0.8081356600000000   0.1229495300000000  0.1872758500000000  0.1918643400000000   0.0587040600000000  0.6923163900000000  0.1054379800000000   0.3427952200000000  0.8095016400000000  0.2775616800000000   0.5754956900000000  0.7179444500000001  0.6317533500000000   0.0587040600000000  0.8076836100000000  0.6054379800000000vasp-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     3     2 0.000 0.000 0.000