# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fc3c8cb-ed0f-4a61-b1e0-126c53e438f3/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 Ba3SiS5 / Pnma (62) / materials id 27805](https://mdr.nims.go.jp/datasets/8d65921d-101f-46db-92c5-10a4cc194885)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</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 Si S Ba   1.0    11.8545642800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4499178700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5023856099999993 Si S Ba   4  20  12Direct   0.5978577800000000  0.2500000000000000  0.3064864800000000   0.0978577800000000  0.2500000000000000  0.1935135200000000   0.4021422200000000  0.7500000000000000  0.6935135200000000   0.9021422200000000  0.7500000000000000  0.8064864800000000   0.2350477400000000  0.2500000000000000  0.6837566300000000   0.2649522600000000  0.7500000000000000  0.1837566300000000   0.7649522600000001  0.7500000000000000  0.3162433700000000   0.7350477399999999  0.2500000000000000  0.8162433700000000   0.0044610700000000  0.2500000000000000  0.9824275900000000   0.4955389300000000  0.7500000000000000  0.4824275900000000   0.9955389300000000  0.7500000000000000  0.0175724100000000   0.5044610700000001  0.2500000000000000  0.5175724100000000   0.2751651000000000  0.2500000000000000  0.1511965900000000   0.7751650999999999  0.2500000000000000  0.3488034100000000   0.7248349000000001  0.7500000000000000  0.8488034100000000   0.2248349000000000  0.7500000000000000  0.6511965900000001   0.9451771300000000  0.5635053600000000  0.6847762700000000   0.5548228700000000  0.4364946400000000  0.1847762700000000   0.0548228700000000  0.0635053600000000  0.3152237300000000   0.4451771300000000  0.9364946400000000  0.8152237300000000   0.0548228700000000  0.4364946400000000  0.3152237300000000   0.4451771300000000  0.5635053600000000  0.8152237300000000   0.9451771300000000  0.9364946400000000  0.6847762700000000   0.5548228700000000  0.0635053600000000  0.1847762700000000   0.4784860100000000  0.2500000000000000  0.8875795399999999   0.0215139900000000  0.7500000000000000  0.3875795400000000   0.5215139900000000  0.7500000000000000  0.1124204600000000   0.9784860100000000  0.2500000000000000  0.6124204600000001   0.8183297700000001  0.4807918400000000  0.0754141700000000   0.6816702299999999  0.5192081600000000  0.5754141699999999   0.1816702300000000  0.9807918400000000  0.9245858300000001   0.3183297700000000  0.0192081600000000  0.4245858300000000   0.1816702300000000  0.5192081600000000  0.9245858300000001   0.3183297700000000  0.4807918400000000  0.4245858300000000   0.8183297700000001  0.0192081600000000  0.0754141700000000   0.6816702299999999  0.9807918400000000  0.5754141699999999vasp-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     2     2     2 0.000 0.000 0.000