# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/61ed57fa-d65c-425a-9a3f-ca2c588f2c8a/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 Ba3Zr2S7 / P4_2/mnm (136) / materials id 8570](https://mdr.nims.go.jp/datasets/a558305c-edba-4c77-abab-253f861bedd2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  12</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     7.0598330999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0598330999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.1463805600000008 S Zr Ba  28   8  12Direct   0.0000000000000000  0.5000000000000000  0.4046910600000000   0.0000000000000000  0.5000000000000000  0.9046910600000000   0.5000000000000000  0.0000000000000000  0.0953089400000000   0.5000000000000000  0.0000000000000000  0.5953089400000000   0.0000000000000000  0.5000000000000000  0.5953089400000000   0.0000000000000000  0.5000000000000000  0.0953089400000000   0.5000000000000000  0.0000000000000000  0.9046910600000000   0.5000000000000000  0.0000000000000000  0.4046910600000000   0.5000000000000000  0.5000000000000000  0.6115337900000000   0.0000000000000000  0.0000000000000000  0.1115337900000000   0.0000000000000000  0.0000000000000000  0.8884662100000000   0.5000000000000000  0.5000000000000000  0.3884662100000000   0.7848794100000001  0.7848794100000001  0.6983267300000000   0.2151205900000000  0.2151205900000000  0.6983267300000000   0.7848794100000001  0.7848794100000001  0.3016732700000000   0.2848794100000000  0.7151205899999999  0.1983267300000000   0.7151205899999999  0.2848794100000000  0.1983267300000000   0.7151205899999999  0.2848794100000000  0.8016732700000000   0.2848794100000000  0.7151205899999999  0.8016732700000000   0.2151205900000000  0.2151205900000000  0.3016732700000000   0.0000000000000000  0.0000000000000000  0.4181853900000000   0.5000000000000000  0.5000000000000000  0.9181853900000000   0.5000000000000000  0.5000000000000000  0.0818146100000000   0.0000000000000000  0.0000000000000000  0.5818146100000000   0.2931213100000000  0.2931213100000000  0.5000000000000000   0.2068786900000000  0.7931213100000000  0.0000000000000000   0.7931213100000000  0.2068786900000000  0.0000000000000000   0.7068786899999999  0.7068786899999999  0.5000000000000000   0.7493207200000001  0.7493207200000001  0.5998576400000000   0.2506792800000000  0.2506792800000000  0.5998576400000000   0.7493207200000001  0.7493207200000001  0.4001423600000000   0.2493207200000000  0.7506792799999999  0.0998576400000000   0.7506792799999999  0.2493207200000000  0.0998576400000000   0.7506792799999999  0.2493207200000000  0.9001423600000000   0.2493207200000000  0.7506792799999999  0.9001423600000000   0.2506792800000000  0.2506792800000000  0.4001423600000000   0.2546490800000000  0.7453509199999999  0.5000000000000000   0.7546490800000000  0.7546490800000000  0.0000000000000000   0.2453509200000000  0.2453509200000000  0.0000000000000000   0.7453509199999999  0.2546490800000000  0.5000000000000000   0.7639840000000000  0.2360160000000000  0.6807027999999999   0.2360160000000000  0.7639840000000000  0.6807027999999999   0.2360160000000000  0.7639840000000000  0.3192972000000000   0.7360160000000000  0.7360160000000000  0.1807028000000000   0.2639840000000000  0.2639840000000000  0.1807028000000000   0.7360160000000000  0.7360160000000000  0.8192972000000001   0.2639840000000000  0.2639840000000000  0.8192972000000001   0.7639840000000000  0.2360160000000000  0.3192972000000000vasp-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     3     3     1 0.000 0.000 0.000