# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20d86c94-9a26-4f7d-b368-0c753e15bf3f/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 Na4Sc2Si4O13 / Pna2_1 (33) / materials id 555825](https://mdr.nims.go.jp/datasets/c4e7d7f5-b97f-4143-bfcf-a02556cef96e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Sc Si O   1.0    14.1847856900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2997980199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4460864600000001 Na Sc Si O  16   8  16  52Direct   0.9489675800000000  0.8069951399999999  0.2114948600000000   0.4219722800000000  0.1736362300000000  0.9170484800000001   0.3023352200000000  0.7797788999999999  0.8352079100000001   0.6976647800000000  0.2202211000000000  0.3352079100000000   0.6709586500000000  0.8262076300000000  0.6221882800000000   0.4489675800000000  0.6930048600000001  0.2114948600000000   0.3290413500000000  0.1737923700000000  0.1221882800000000   0.5510324200000001  0.3069951400000000  0.7114948600000000   0.0780277200000000  0.6736362300000001  0.4170484800000000   0.9219722800000000  0.3263637700000000  0.9170484800000001   0.5780277200000000  0.8263637699999999  0.4170484800000000   0.1976647800000000  0.2797789000000000  0.3352079100000000   0.8023352200000000  0.7202211000000001  0.8352079100000001   0.0510324200000000  0.1930048600000000  0.7114948600000000   0.1709586500000000  0.6737923699999999  0.6221882800000000   0.8290413500000000  0.3262076300000000  0.1221882800000000   0.3299296200000000  0.6900616700000000  0.4210686500000000   0.8299296200000000  0.8099383300000000  0.4210686500000000   0.0789047300000000  0.3482740500000000  0.1264489500000000   0.1700703800000000  0.1900616700000000  0.9210686500000000   0.5789047300000000  0.1517259500000000  0.1264489500000000   0.9210952700000000  0.6517259500000000  0.6264489500000000   0.4210952700000000  0.8482740500000000  0.6264489500000000   0.6700703800000001  0.3099383300000000  0.9210686500000000   0.5225515100000000  0.3500654600000000  0.4996162900000000   0.9413810000000000  0.2996111300000000  0.3195152200000000   0.7269185000000000  0.3269611200000000  0.5459460800000000   0.0586190000000000  0.7003888700000001  0.8195152200000000   0.0225515100000000  0.1499345400000000  0.4996162900000000   0.4774484900000000  0.6499345400000001  0.9996162900000000   0.2730815000000000  0.6730388800000000  0.0459460800000000   0.2269185000000000  0.1730388800000000  0.5459460800000000   0.1932556100000000  0.8247451700000000  0.2281712700000000   0.7730815000000000  0.8269611200000000  0.0459460800000000   0.4413810000000000  0.2003888700000000  0.3195152200000000   0.6932556100000000  0.6752548300000000  0.2281712700000000   0.5586190000000000  0.7996111299999999  0.8195152200000000   0.8067443900000000  0.1752548300000000  0.7281712700000000   0.3067443900000000  0.3247451700000000  0.7281712700000000   0.9774484900000000  0.8500654599999999  0.9996162900000000   0.1458155200000000  0.8865775600000000  0.8414842100000000   0.6266516300000000  0.4847648300000000  0.5240145700000001   0.7717904300000000  0.5650286000000000  0.9890410200000000   0.9665971900000000  0.7928822700000000  0.8863662600000000   0.7235098400000000  0.6821475100000001  0.3372524200000000   0.2764901600000000  0.3178524900000000  0.8372524200000000   0.0334028100000000  0.2071177300000000  0.3863662600000000   0.4665971900000000  0.7071177300000000  0.8863662600000000   0.1734524700000000  0.1116284300000000  0.1933863400000000   0.1058924600000000  0.6320081500000000  0.2164514700000000   0.5322404100000000  0.7541365600000001  0.7107463000000001   0.3094548600000000  0.9635062700000000  0.5306553500000000   0.2282095700000000  0.4349714000000000  0.4890410200000000   0.2717904300000000  0.9349714000000000  0.9890410200000000   0.9256327100000000  0.5936913600000000  0.3471792300000000   0.0547961300000000  0.0732502700000000  0.0154847900000000   0.9452038699999999  0.9267497300000000  0.5154847900000000   0.5743672900000000  0.0936913600000000  0.8471792300000001   0.2832772400000000  0.7279733700000000  0.1596722700000000   0.7282095700000000  0.0650286000000000  0.4890410200000000   0.6734524700000000  0.3883715700000000  0.1933863400000000   0.1905451400000000  0.4635062700000000  0.0306553500000000   0.4452038700000000  0.5732502700000000  0.5154847900000000   0.4677595900000000  0.2458634400000000  0.2107463000000000   0.9840222700000000  0.5928643600000000  0.0576597500000000   0.1266516300000000  0.0152351700000000  0.5240145700000001   0.8265475300000000  0.8883715700000000  0.6933863400000000   0.5547961299999999  0.4267497300000000  0.0154847900000000   0.4840222700000000  0.9071356400000000  0.0576597500000000   0.8541844800000000  0.1134224400000000  0.3414842100000000   0.8941075400000000  0.3679918500000000  0.7164514700000000   0.0743672900000000  0.4063086400000000  0.8471792300000001   0.7167227600000000  0.2720266300000000  0.6596722699999999   0.4256327100000000  0.9063086400000000  0.3471792300000000   0.5159777300000000  0.0928643600000000  0.5576597500000000   0.3265475300000000  0.6116284300000000  0.6933863400000000   0.0322404100000000  0.7458634399999999  0.7107463000000001   0.7764901600000000  0.1821475100000000  0.8372524200000000   0.7832772400000000  0.7720266300000000  0.1596722700000000   0.2167227600000000  0.2279733700000000  0.6596722699999999   0.3541844800000000  0.3865775600000000  0.3414842100000000   0.9677595900000000  0.2541365600000000  0.2107463000000000   0.2235098400000000  0.8178524899999999  0.3372524200000000   0.6058924600000000  0.8679918500000000  0.2164514700000000   0.8733483700000000  0.9847648300000000  0.0240145700000000   0.3941075400000000  0.1320081500000000  0.7164514700000000   0.8094548600000000  0.5364937300000000  0.5306553500000000   0.6905451400000000  0.0364937300000000  0.0306553500000000   0.0159777300000000  0.4071356400000000  0.5576597500000000   0.6458155200000000  0.6134224400000000  0.8414842100000000   0.3733483700000000  0.5152351700000000  0.0240145700000000   0.5334028100000000  0.2928822700000000  0.3863662600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     4     1 0.000 0.000 0.000