# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0657c1ff-9a10-46c8-88ca-c50f4ddb4c60/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(InSe2)2 / Fddd (70) / materials id 21766](https://mdr.nims.go.jp/datasets/cad9fafc-3529-4439-a653-75eb1e4bf3b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 128</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 310.974300     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 Se In Ba   1.0    13.4942707300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   22.3881277800000014    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.8044542099999994 Se In Ba 128  64  32Direct   0.6076492700000000  0.0375378400000000  0.8737837600000000   0.6076492700000000  0.4624621600000000  0.6262162400000000   0.8923507300000000  0.0375378400000000  0.6262162400000000   0.8923507300000000  0.4624621600000000  0.8737837600000000   0.1423507300000000  0.7124621600000001  0.3762162400000000   0.1423507300000000  0.2875378400000000  0.6237837600000000   0.8576492700000000  0.7124621600000001  0.6237837600000000   0.8576492700000000  0.2875378400000000  0.3762162400000000   0.8834376400000000  0.4667440800000000  0.3761486900000000   0.8834376400000000  0.5332559200000000  0.6238513100000000   0.1165623600000000  0.4667440800000000  0.6238513100000000   0.1165623600000000  0.5332559200000000  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0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1     1     1 0.000 0.000 0.000