# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3bd2d37b-488b-4f62-9c97-f823e9e7f56d/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 La5TlSe8 / I-4 (82) / materials id 37829](https://mdr.nims.go.jp/datasets/5dea27bd-e124-4070-8350-5d2302a47d86)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 308.168900     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 = 308.168900     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 La Se Tl   1.0     9.0467382799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0467382799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9510242499999997 La Se Tl  10  16   2Direct   0.3682464600000000  0.2512110900000000  0.8806047700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6317535400000001  0.7487889100000000  0.8806047700000000   0.7512110900000000  0.1317535400000000  0.6193952300000001   0.7487889100000000  0.3682464600000000  0.1193952300000000   0.8682464599999999  0.7512110900000000  0.3806047700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1317535400000000  0.2487889100000000  0.3806047700000000   0.2512110900000000  0.6317535400000001  0.1193952300000000   0.2487889100000000  0.8682464599999999  0.6193952300000001   0.5775227100000000  0.8214391200000000  0.5592858300000000   0.8371311800000000  0.0790404300000000  0.2976112800000000   0.5790404300000001  0.6628688200000000  0.2023887200000000   0.6628688200000000  0.4209595700000000  0.7976112800000000   0.6785608800000000  0.0775227100000000  0.9407141700000000   0.4224772900000000  0.1785608800000000  0.5592858300000000   0.8214391200000000  0.4224772900000000  0.4407141700000000   0.9209595699999999  0.8371311800000000  0.7023887200000001   0.0775227100000000  0.3214391200000000  0.0592858300000000   0.3371311800000000  0.5790404300000001  0.7976112800000000   0.0790404300000000  0.1628688200000000  0.7023887200000001   0.1628688200000000  0.9209595699999999  0.2976112800000000   0.1785608800000000  0.5775227100000000  0.4407141700000000   0.9224772900000000  0.6785608800000000  0.0592858300000000   0.3214391200000000  0.9224772900000000  0.9407141700000000   0.4209595700000000  0.3371311800000000  0.2023887200000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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