# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5801df3a-082a-46f8-aa0a-5c19a190d883/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 BaGa4S7 / Pmn2_1 (31) / materials id 4309](https://mdr.nims.go.jp/datasets/1156e6cb-39ab-4b18-869d-76783abfb4c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</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 = 367.498300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S Ga Ba   1.0    14.8094075699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1704537600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8831250800000001 S Ga Ba  14   8   2Direct   0.7542735600000000  0.3232376100000000  0.9608196300000000   0.7457264400000000  0.6767623899999999  0.4608196300000000   0.2542735600000000  0.6767623899999999  0.4608196300000000   0.2457264400000000  0.3232376100000000  0.9608196300000000   0.8845261400000000  0.8060997400000001  0.9561020300000000   0.6154738600000000  0.1939002600000000  0.4561020300000000   0.3845261400000000  0.1939002600000000  0.4561020300000000   0.1154738600000000  0.8060997400000001  0.9561020300000000   0.8873378700000000  0.1802571200000000  0.4480255200000000   0.6126621300000000  0.8197428800000000  0.9480255200000000   0.0000000000000000  0.6320186400000001  0.4579618000000000   0.5000000000000000  0.3679813600000000  0.9579618000000000   0.1126621300000000  0.1802571200000000  0.4480255200000000   0.3873378700000000  0.8197428800000000  0.9480255200000000   0.8806386200000000  0.8298021300000000  0.3412123600000000   0.6193613800000000  0.1701978700000000  0.8412123600000000   0.3806386200000000  0.1701978700000000  0.8412123600000000   0.1193613800000000  0.8298021300000000  0.3412123600000000   0.7519565400000000  0.3145585900000000  0.3571065700000000   0.7480434600000000  0.6854414099999999  0.8571065700000000   0.2519565400000000  0.6854414099999999  0.8571065700000000   0.2480434600000000  0.3145585900000000  0.3571065700000000   0.5000000000000000  0.6587089900000000  0.4559159600000000   0.0000000000000000  0.3412910100000000  0.9559159600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     3     3 0.000 0.000 0.000