# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90b45b0c-e515-4db7-84d6-98f8ef483728/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 Ba(InS2)2 / Fddd (70) / materials id 21943](https://mdr.nims.go.jp/datasets/fbcae253-4220-4760-8d25-ded32e42ee08)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 128</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 In Ba   1.0    13.0611060800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   21.5486443899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.8285209500000015 S In Ba 128  64  32Direct   0.1072808900000000  0.9591236900000000  0.6262078799999999   0.1072808900000000  0.5408763100000000  0.8737921200000001   0.8927191100000000  0.4591236900000000  0.8737921200000001   0.3927191100000000  0.5408763100000000  0.6262078799999999   0.6427191100000000  0.2908763100000000  0.1237921200000000   0.6427191100000000  0.7091236900000000  0.8762078799999999   0.8572808900000000  0.7908763100000000  0.8762078799999999   0.3572808900000000  0.7091236900000000  0.1237921200000000   0.3777360200000000  0.5311594300000000  0.1237739500000000   0.8777360200000000  0.9688405700000000  0.8762260500000000   0.6222639800000000  0.5311594300000000  0.8762260500000000   0.6222639800000000  0.4688405700000000  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0.0000000000000000vasp-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     1     1 0.000 0.000 0.000