# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a206e783-fc84-4fab-b5fb-5a1f6434d370/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 BaCa(GaO2)4 / Imm2 (44) / materials id 561446](https://mdr.nims.go.jp/datasets/0caf9739-4c43-4518-96c3-d67309e287b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Ba Ca Ga O   1.0     8.2086239699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1656143399999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1595221899999997 Ba Ca Ga O   2   2   8  16Direct   0.0000000000000000  0.0000000000000000  0.0124199700000000   0.5000000000000000  0.5000000000000000  0.5124199699999998   0.5000000000000000  0.0000000000000000  0.9303088200000000   0.0000000000000000  0.5000000000000000  0.4303088200000000   0.7089317600000000  0.1674676800000000  0.4596280000000000   0.7089317600000000  0.8325323200000000  0.4596280000000000   0.2910682400000000  0.8325323200000000  0.4596280000000000   0.2910682400000000  0.1674676800000000  0.4596280000000000   0.2089317600000000  0.6674676800000000  0.9596280000000000   0.2089317600000000  0.3325323200000000  0.9596280000000000   0.7910682400000000  0.3325323200000000  0.9596280000000000   0.7910682400000000  0.6674676800000000  0.9596280000000000   0.2958127500000000  0.1639108100000000  0.1008699700000000   0.7041872499999999  0.8360891900000000  0.1008699700000000   0.8098892600000001  0.0000000000000000  0.5746095200000000   0.1901107400000000  0.0000000000000000  0.5746095200000000   0.2958127500000000  0.8360891900000000  0.1008699700000000   0.7041872499999999  0.1639108100000000  0.1008699700000000   0.5000000000000000  0.8253311700000000  0.5927801500000001   0.5000000000000000  0.1746688300000000  0.5927801500000001   0.7958127500000001  0.6639108100000000  0.6008699700000000   0.2041872500000000  0.3360891900000000  0.6008699700000000   0.3098892600000000  0.5000000000000000  0.0746095200000000   0.6901107399999999  0.5000000000000000  0.0746095200000000   0.7958127500000001  0.3360891900000000  0.6008699700000000   0.2041872500000000  0.6639108100000000  0.6008699700000000   0.0000000000000000  0.3253311700000000  0.0927801500000000   0.0000000000000000  0.6746688300000000  0.0927801500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     4 0.000 0.000 0.000