# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7a57740-3152-439e-92ae-2e64ea772105/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(GaSe2)2 / Cccm (66) / materials id 7841](https://mdr.nims.go.jp/datasets/82997b87-7d72-405b-82ec-c6088052446d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  16</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 Ga Se Ba   1.0     6.2484399200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2290439499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2960729700000009 Ga Se Ba   8  16   4Direct   0.4991260300000000  0.2579619800000000  0.0000000000000000   0.0008739700000000  0.2420380200000000  0.0000000000000000   0.5008739700000000  0.2579619800000000  0.5000000000000000   0.9991260300000000  0.2420380200000000  0.5000000000000000   0.9991260300000000  0.7579619800000000  0.0000000000000000   0.5008739700000000  0.7420380200000001  0.0000000000000000   0.0008739700000000  0.7579619800000000  0.5000000000000000   0.4991260300000000  0.7420380200000001  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.1645860500000000   0.7500000000000000  0.2500000000000000  0.3354139500000000   0.2615955800000000  0.0852437300000000  0.5000000000000000   0.2384044200000000  0.4147562700000000  0.5000000000000000   0.7615955800000000  0.4147562700000000  0.0000000000000000   0.7384044200000000  0.0852437300000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.8354139500000000   0.7500000000000000  0.2500000000000000  0.6645860500000000   0.7500000000000000  0.7500000000000000  0.1645860500000000   0.2500000000000000  0.7500000000000000  0.3354139500000000   0.7615955800000000  0.5852437300000000  0.5000000000000000   0.7384044200000000  0.9147562700000000  0.5000000000000000   0.2615955800000000  0.9147562700000000  0.0000000000000000   0.2384044200000000  0.5852437300000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.8354139500000000   0.2500000000000000  0.7500000000000000  0.6645860500000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-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     3     2     2 0.000 0.000 0.000