# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6c55443-23da-45a6-aadb-786e08a00dab/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 Ba3(TaS4)2 / P2/m (10) / materials id 29354](https://mdr.nims.go.jp/datasets/2b110b2c-35ca-4241-8e62-e38644799bff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ba Ta   1.0    11.8297407799999998    0.0000000000000000    0.0244313900000000     0.0000000000000000    6.8155545699999998    0.0000000000000000    -4.0546346800000004    0.0000000000000000   11.8497483300000006 S Ba Ta  24   9   6Direct   0.3120120000000000  0.2463260100000000  0.8027553500000000   0.6879880000000000  0.2463260100000000  0.1972446500000000   0.6879880000000000  0.7536739900000000  0.1972446500000000   0.3120120000000000  0.7536739900000000  0.8027553500000000   0.3865044900000000  0.2591009200000000  0.1550799200000000   0.6134955100000000  0.2591009200000000  0.8449200800000000   0.6134955100000000  0.7408990799999999  0.8449200800000000   0.3865044900000000  0.7408990799999999  0.1550799200000000   0.1545145400000000  0.2526700200000000  0.5161001200000002   0.8454854600000000  0.2526700200000000  0.4838998800000000   0.8454854600000000  0.7473299799999999  0.4838998800000000   0.1545145400000000  0.7473299799999999  0.5161001200000002   0.0905645400000000  0.2433464100000000  0.1463991300000000   0.9094354600000000  0.2433464100000000  0.8536008700000000   0.9094354600000000  0.7566535900000000  0.8536008700000000   0.0540695900000000  0.5000000000000000  0.7015844600000001   0.9459304100000000  0.5000000000000000  0.2984155400000000   0.3221355100000000  0.0000000000000000  0.3695121900000000   0.6778644899999999  0.0000000000000000  0.6304878100000000   0.4260098200000000  0.5000000000000000  0.6062949100000000   0.5739901800000000  0.5000000000000000  0.3937050900000000   0.1822033300000000  0.0000000000000000  0.9547273700000000   0.8177966700000000  0.0000000000000000  0.0452726300000000   0.0905645400000000  0.7566535900000000  0.1463991300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0453395000000000  0.0000000000000000  0.6910117099999999   0.9546605000000000  0.0000000000000000  0.3089882900000000   0.2793317200000000  0.5000000000000000  0.3442996200000000   0.7206682799999999  0.5000000000000000  0.6557003800000001   0.4061652800000000  0.0000000000000000  0.6358827200000000   0.8168329800000000  0.5000000000000000  0.0354649200000000   0.1831670200000000  0.5000000000000000  0.9645350800000000   0.5938347200000000  0.0000000000000000  0.3641172800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2698798300000000  0.0000000000000000  0.1729266800000000   0.7301201700000000  0.0000000000000000  0.8270733200000000   0.2658447000000000  0.5000000000000000  0.6757591600000000   0.7341553000000001  0.5000000000000000  0.3242408400000000vasp-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     3     2 0.000 0.000 0.000