# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d6efd61-0758-4788-be44-5eae6b1a077b/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 BaTe3 / P-42_1m (113) / materials id 8234](https://mdr.nims.go.jp/datasets/9be817f5-e6b8-456c-996e-f0a37b9ff6a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 243.335300     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 = 243.335300     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 Te Ba   1.0     7.9188620199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9188620199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2441860599999996 Te Ba   6   2Direct   0.1932077900000000  0.3067922100000000  0.5003649900000000   0.3067922100000000  0.8067922100000000  0.4996350100000000   0.0000000000000000  0.5000000000000000  0.0043003500000000   0.5000000000000000  0.0000000000000000  0.9956996500000000   0.8067922100000000  0.6932077900000000  0.5003649900000000   0.6932077900000000  0.1932077900000000  0.4996350100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 243.335300     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     5 0.000 0.000 0.000