# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4faf931c-1df3-44e3-a898-ed8602c8e6d2/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 NaH3SO5 / Cc (9) / materials id 696347](https://mdr.nims.go.jp/datasets/f652bf23-720b-4d92-ad6a-b0f806c19dbb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     3 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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  40</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 H S O   1.0     7.7133482000000004    0.0000000000000000    0.1058732500000000     0.0000000000000000    7.7228476800000001    0.0000000000000000    -3.4983126200000001    0.0000000000000000    7.0905497899999999 Na H S O   4  12   4  20Direct   0.0167997300000000  0.5275784200000000  0.4921999700000000   0.5167997300000000  0.9724215800000000  0.9921999700000000   0.5167997300000000  0.0275784200000000  0.4921999700000000   0.0167997300000000  0.4724215800000000  0.9921999700000000   0.6814129700000000  0.8018802700000001  0.7766252400000000   0.1814129700000000  0.6981197299999999  0.2766252400000000   0.4681574600000000  0.7365956000000000  0.6998207300000000   0.9681574600000000  0.7634044000000000  0.1998207300000000   0.6308989400000000  0.5461539799999999  0.0039856800000000   0.6308989400000000  0.4538460200000000  0.5039856800000000   0.1814129700000000  0.3018802700000000  0.7766252400000000   0.6814129700000000  0.1981197300000000  0.2766252400000000   0.9681574600000000  0.2365956000000000  0.6998207300000000   0.4681574600000000  0.2634044000000000  0.1998207300000000   0.1308989400000000  0.0461539800000000  0.0039856800000000   0.1308989400000000  0.9538460200000000  0.5039856800000000   0.9997539200000000  0.8897169100000000  0.7457762500000000   0.4997539200000000  0.6102830900000000  0.2457762500000000   0.4997539200000000  0.3897169100000000  0.7457762500000000   0.9997539200000000  0.1102830900000000  0.2457762500000000   0.8611359900000000  0.0293830600000000  0.6605428600000001   0.8611359900000000  0.9706169400000000  0.1605428600000000   0.0890000600000000  0.8290660900000000  0.6242938300000000   0.5890000600000000  0.6709339100000000  0.1242938300000000   0.6736470999999999  0.4684445000000000  0.9192472400000000   0.6736470999999999  0.5315555000000001  0.4192472400000000   0.9205883400000000  0.7457892400000000  0.8097489900000000   0.4205883400000000  0.7542107600000000  0.3097489900000000   0.5482054800000000  0.8427224799999999  0.7407592300000000   0.0482054800000000  0.6572775200000001  0.2407592300000000   0.3611359900000000  0.5293830600000000  0.6605428600000001   0.3611359900000000  0.4706169400000000  0.1605428600000000   0.5890000600000000  0.3290660900000000  0.6242938300000000   0.0890000600000000  0.1709339100000000  0.1242938300000000   0.1736471000000000  0.9684445000000000  0.9192472400000000   0.1736471000000000  0.0315555000000000  0.4192472400000000   0.4205883400000000  0.2457892400000000  0.8097489900000000   0.9205883400000000  0.2542107600000000  0.3097489900000000   0.0482054800000000  0.3427224800000000  0.7407592300000000   0.5482054800000000  0.1572775200000000  0.2407592300000000vasp-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     3     3     3 0.000 0.000 0.000