# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9c5d698-c449-4dfc-af4d-0d9846caa2eb/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 NaSi2(HO2)3 / Fdd2 (43) / materials id 697027](https://mdr.nims.go.jp/datasets/5beaf711-7cfe-455a-9b5d-b8220977c2e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 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>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  96</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 Si H O   1.0    16.1873175300000014    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.0954701600000014    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1085068199999997 Na Si H O  16  32  48  96Direct   0.1076904400000000  0.4877529700000000  0.1339215600000000   0.3923095600000000  0.0122470300000000  0.1339215600000000   0.1423095600000000  0.2377529700000000  0.8839215600000000   0.3576904400000000  0.2622470300000000  0.8839215600000000   0.1076904400000000  0.9877529700000000  0.6339215600000000   0.3923095600000000  0.5122470299999999  0.6339215600000000   0.1423095600000000  0.7377529700000001  0.3839215600000000   0.3576904400000000  0.7622470299999999  0.3839215600000000   0.6076904400000001  0.4877529700000000  0.6339215600000000   0.8923095599999999  0.0122470300000000  0.6339215600000000   0.6423095599999999  0.2377529700000000  0.3839215600000000   0.8576904400000001  0.2622470300000000  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0.8164374700000000  0.3245539400000000vasp-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     1     3 0.000 0.000 0.000