# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3e56b202-6dc6-42f8-8a21-bfd640ec6000/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 Na2ThF6 / P321 (150) / materials id 4829](https://mdr.nims.go.jp/datasets/076575b6-a45d-4161-a1bf-b20f7857c7cb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell F Na Th   1.0     5.9801784900000001    0.0000000000000000    0.0000000000000000    -2.9900892400000001    5.1789864899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8099163200000001 F Na Th   6   2   1Direct   0.2516168900000000  0.2516168900000000  0.5000000000000000   0.7483831100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7483831100000000  0.5000000000000000   0.0000000000000000  0.3782799300000000  0.0000000000000000   0.3782799300000000  0.0000000000000000  0.0000000000000000   0.6217200700000001  0.6217200700000001  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.4155541800000000   0.3333333300000000  0.6666666700000000  0.5844458200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     4     4     5 0.000 0.000 0.000