# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b6a011d-b343-4e60-a97a-40a6d4696c4e/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 Tb2BaTe4 / Pnma (62) / materials id 17153](https://mdr.nims.go.jp/datasets/d3a3e255-4be2-4833-8e73-9348796fd6f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 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 Tb   1.0    13.6089219499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4292842300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.0700794800000004 Te Ba Tb  16   4   8Direct   0.9758242100000000  0.2500000000000000  0.2833583900000000   0.0241757900000000  0.7500000000000000  0.7166416099999999   0.4758242100000000  0.2500000000000000  0.2166416100000000   0.5241757899999999  0.7500000000000000  0.7833583900000000   0.8693725999999999  0.2500000000000000  0.5271183600000000   0.1306274000000000  0.7500000000000000  0.4728816400000000   0.3693726000000000  0.2500000000000000  0.9728816400000000   0.6306274000000001  0.7500000000000000  0.0271183600000000   0.7922627200000000  0.2500000000000000  0.8359079600000000   0.2077372800000000  0.7500000000000000  0.1640920400000000   0.2922627200000000  0.2500000000000000  0.6640920400000000   0.7077372800000000  0.7500000000000000  0.3359079600000000   0.9119953100000000  0.7500000000000000  0.0787260300000000   0.0880046900000000  0.2500000000000000  0.9212739700000000   0.4119953100000000  0.7500000000000000  0.4212739700000000   0.5880046900000000  0.2500000000000000  0.5787260300000000   0.7584925100000000  0.7500000000000000  0.6681594500000000   0.2415074900000000  0.2500000000000000  0.3318405500000000   0.2584925100000000  0.7500000000000000  0.8318405500000000   0.7415074900000000  0.2500000000000000  0.1681594500000000   0.5783350600000000  0.2500000000000000  0.9032732999999999   0.4216649400000000  0.7500000000000000  0.0967267000000000   0.0783350600000000  0.2500000000000000  0.5967267000000001   0.9216649400000000  0.7500000000000000  0.4032733000000000   0.4362646900000000  0.7500000000000000  0.6086501300000000   0.5637353100000000  0.2500000000000000  0.3913498700000000   0.9362646900000000  0.7500000000000000  0.8913498700000000   0.0637353100000000  0.2500000000000000  0.1086501300000000vasp-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     1     4     1 0.000 0.000 0.000