# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/582710df-935d-4db7-bdce-de7448f53d2d/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 LiGaSe2 / Pna2_1 (33) / materials id 11582](https://mdr.nims.go.jp/datasets/c1011929-4621-4134-8558-d8ab949c3d96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li Ga Se   1.0     6.8281123099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2876751700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5433110399999999 Li Ga Se   4   4   8Direct   0.4127615700000000  0.6210675600000000  0.1181467400000000   0.5872384300000000  0.3789324400000000  0.6181467400000000   0.0872384300000000  0.1210675600000000  0.6181467400000000   0.9127615700000000  0.8789324400000000  0.1181467400000000   0.0738693100000000  0.6258807700000000  0.6227627300000000   0.9261306900000000  0.3741192300000000  0.1227627300000000   0.4261306900000000  0.1258807700000000  0.1227627300000000   0.5738693100000001  0.8741192300000000  0.6227627300000000   0.4089859800000000  0.6343149800000000  0.5050398100000000   0.5910140200000000  0.3656850200000000  0.0050398100000000   0.0910140200000000  0.1343149800000000  0.0050398100000000   0.9089859800000000  0.8656850200000000  0.5050398100000000   0.5652713100000000  0.8805491500000000  0.9920507200000001   0.4347286900000000  0.1194508500000000  0.4920507200000000   0.9347286900000000  0.3805491500000000  0.4920507200000000   0.0652713100000000  0.6194508500000000  0.9920507200000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     2     3 0.000 0.000 0.000