# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a80c8d09-d1ed-4f63-996f-36f6d215003d/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 Ba3TiS5 / I4/mcm (140) / materials id 9668](https://mdr.nims.go.jp/datasets/c698c077-fd76-4eda-a222-dd1d11b04e3d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 S Ti Ba   1.0     8.3629178999999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3629178999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8116715699999997 S Ti Ba  20   4  12Direct   0.1502074400000000  0.6502074400000000  0.3477730100000000   0.6502074400000000  0.1502074400000000  0.1522269900000000   0.3497925600000000  0.8497925600000000  0.1522269900000000   0.8497925600000000  0.6502074400000000  0.1522269900000000   0.1502074400000000  0.3497925600000000  0.1522269900000000   0.6502074400000000  0.8497925600000000  0.3477730100000000   0.3497925600000000  0.1502074400000000  0.3477730100000000   0.8497925600000000  0.3497925600000000  0.3477730100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6502074400000000  0.1502074400000000  0.8477730100000000   0.1502074400000000  0.6502074400000000  0.6522269900000000   0.8497925600000000  0.3497925600000000  0.6522269900000000   0.3497925600000000  0.1502074400000000  0.6522269900000000   0.6502074400000000  0.8497925600000000  0.6522269900000000   0.1502074400000000  0.3497925600000000  0.8477730100000000   0.8497925600000000  0.6502074400000000  0.8477730100000000   0.3497925600000000  0.8497925600000000  0.8477730100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.3396000900000000  0.8396000900000000  0.5000000000000000   0.8396000900000000  0.6603999100000000  0.5000000000000000   0.1603999100000000  0.3396000900000000  0.5000000000000000   0.6603999100000000  0.1603999100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.8396000900000000  0.3396000900000000  0.0000000000000000   0.3396000900000000  0.1603999100000000  0.0000000000000000   0.6603999100000000  0.8396000900000000  0.0000000000000000   0.1603999100000000  0.6603999100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000vasp-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     1 0.000 0.000 0.000