# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/418e07d0-9b5d-4179-bfd3-c84ac01045f9/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 ThBr4 / I4_1/amd (141) / materials id 23160](https://mdr.nims.go.jp/datasets/eca9ce92-eb5a-46b1-8485-edf171101ebd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   8</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 = 321.497800     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 = 321.497800     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 Br Th   1.0     8.9070847000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9070847000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9349679799999997 Br Th  16   4Direct   0.8144504500000000  0.0000000000000000  0.6745291800000000   0.5000000000000000  0.8144504500000000  0.4245291800000000   0.0000000000000000  0.1855495500000000  0.3254708200000000   0.6855495500000000  0.0000000000000000  0.0754708200000000   0.3144504500000000  0.0000000000000000  0.0754708200000000   0.0000000000000000  0.8144504500000000  0.3254708200000000   0.1855495500000000  0.0000000000000000  0.6745291800000000   0.5000000000000000  0.1855495500000000  0.4245291800000000   0.3144504500000000  0.5000000000000000  0.1745291800000000   0.0000000000000000  0.3144504500000000  0.9245291800000000   0.5000000000000000  0.6855495500000000  0.8254708200000000   0.1855495500000000  0.5000000000000000  0.5754708200000000   0.8144504500000000  0.5000000000000000  0.5754708200000000   0.5000000000000000  0.3144504500000000  0.8254708200000000   0.6855495500000000  0.5000000000000000  0.1745291800000000   0.0000000000000000  0.6855495500000000  0.9245291800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.497800     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