# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a3af1c6-93b0-4821-8905-09ee996d7056/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 Ba4Zr3S10 / I4/mmm (139) / materials id 14883](https://mdr.nims.go.jp/datasets/e5e97a42-20ba-4038-941e-c12b8e74ab1a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 = 336.295700     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/POSCAR-unitcell S Zr Ba   1.0     4.9721688999999998    0.0000000000000000   -0.0000000000000000    -0.0000000000000000    4.9721688999999998   -0.0000000000000000     0.0000000000000000   -0.0000000000000000   35.3382073399999967 S Zr Ba  20   6   8Direct   0.5000000000000000  0.0000000000000000  0.1387808100000000   0.5000000000000000  0.0000000000000000  0.3612191900000000   0.0000000000000000  0.5000000000000000  0.3612191900000000   0.0000000000000000  0.5000000000000000  0.1387808100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2865665800000000   0.0000000000000000  0.0000000000000000  0.0705627700000000   0.5000000000000000  0.5000000000000000  0.4294372300000000   0.0000000000000000  0.0000000000000000  0.2134334200000000   0.0000000000000000  0.5000000000000000  0.6387808100000000   0.0000000000000000  0.5000000000000000  0.8612191900000000   0.5000000000000000  0.0000000000000000  0.8612191900000000   0.5000000000000000  0.0000000000000000  0.6387808100000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7865665800000000   0.5000000000000000  0.5000000000000000  0.5705627700000000   0.0000000000000000  0.0000000000000000  0.9294372300000000   0.5000000000000000  0.5000000000000000  0.7134334200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1432314200000000   0.5000000000000000  0.5000000000000000  0.3567685800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6432314200000000   0.0000000000000000  0.0000000000000000  0.8567685800000000   0.5000000000000000  0.5000000000000000  0.0672541700000000   0.0000000000000000  0.0000000000000000  0.4327458300000000   0.5000000000000000  0.5000000000000000  0.1993080600000000   0.0000000000000000  0.0000000000000000  0.3006919400000000   0.0000000000000000  0.0000000000000000  0.5672541700000000   0.5000000000000000  0.5000000000000000  0.9327458300000000   0.0000000000000000  0.0000000000000000  0.6993080600000000   0.5000000000000000  0.5000000000000000  0.8006919400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1 0.000 0.000 0.000