# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11b90429-90de-4ec4-be55-192cdd7c36f8/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 NaTh2F9 / I-42m (121) / materials id 3269](https://mdr.nims.go.jp/datasets/98593e02-8bca-430c-b1a4-e0280889ec96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <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>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 F Na Th   1.0     8.7490611299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7490611299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5825470500000005 F Na Th  36   4   8Direct   0.2882222700000000  0.7117777300000000  0.9540592800000000   0.2882222700000000  0.2882222700000000  0.0459407200000000   0.2117777300000000  0.2117777300000000  0.5459407199999999   0.7117777300000000  0.2882222700000000  0.9540592800000000   0.8023010500000000  0.4514109300000000  0.1989972500000000   0.1976989500000000  0.5485890700000000  0.1989972500000000   0.2386544800000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2386544800000000  0.0000000000000000   0.0000000000000000  0.7613455200000000  0.0000000000000000   0.7613455200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2751093300000000   0.5000000000000000  0.5000000000000000  0.7248906700000000   0.4514109300000000  0.8023010500000000  0.1989972500000000   0.6976989499999999  0.9514109300000000  0.3010027500000000   0.3023010500000000  0.0485890700000000  0.3010027500000000   0.5485890700000000  0.1976989500000000  0.1989972500000000   0.0485890700000000  0.3023010500000000  0.3010027500000000   0.9514109300000000  0.6976989499999999  0.3010027500000000   0.7882222700000000  0.2117777300000000  0.4540592800000000   0.7882222700000000  0.7882222700000000  0.5459407199999999   0.7117777300000000  0.7117777300000000  0.0459407200000000   0.2117777300000000  0.7882222700000000  0.4540592800000000   0.3023010500000000  0.9514109300000000  0.6989972500000000   0.6976989499999999  0.0485890700000000  0.6989972500000000   0.7386544800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7386544800000000  0.5000000000000000   0.5000000000000000  0.2613455200000000  0.5000000000000000   0.2613455200000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7751093300000000   0.0000000000000000  0.0000000000000000  0.2248906700000000   0.9514109300000000  0.3023010500000000  0.6989972500000000   0.1976989500000000  0.4514109300000000  0.8010027500000000   0.8023010500000000  0.5485890700000000  0.8010027500000000   0.0485890700000000  0.6976989499999999  0.6989972500000000   0.5485890700000000  0.8023010500000000  0.8010027500000000   0.4514109300000000  0.1976989500000000  0.8010027500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3146201100000000  0.6853798900000000  0.6941974000000000   0.3146201100000000  0.3146201100000000  0.3058026000000000   0.1853798900000000  0.1853798900000000  0.8058026000000000   0.6853798900000000  0.3146201100000000  0.6941974000000000   0.8146201100000000  0.1853798900000000  0.1941974000000000   0.8146201100000000  0.8146201100000000  0.8058026000000000   0.6853798900000000  0.6853798900000000  0.3058026000000000   0.1853798900000000  0.8146201100000000  0.1941974000000000vasp-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     2     2     2 0.000 0.000 0.000