# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c427ad2-8084-4f98-ae9a-ea20c5ca8b41/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 LaGaSe2O / Pca2_1 (29) / materials id 559594](https://mdr.nims.go.jp/datasets/a4211c62-56ea-4c0e-8627-e895817875d4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</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 La Ga Se O   1.0     5.9069989999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1951430599999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8960974799999999 La Ga Se O   4   4   8   4Direct   0.4972141300000000  0.0961826500000000  0.7541917499999999   0.0027858700000000  0.0961826500000000  0.2541917500000000   0.5027858700000001  0.9038173500000000  0.2541917500000000   0.9972141300000000  0.9038173500000000  0.7541917499999999   0.0792456800000000  0.3979400200000000  0.6582765699999999   0.9207543200000000  0.6020599799999999  0.1582765700000000   0.5792456800000000  0.6020599799999999  0.6582765699999999   0.4207543200000000  0.3979400200000000  0.1582765700000000   0.9936273400000000  0.2183668700000000  0.7567342100000000   0.0177675100000000  0.4121790900000000  0.2490355700000000   0.5063726600000000  0.2183668700000000  0.2567342100000000   0.4822324900000000  0.4121790900000000  0.7490355700000000   0.5177675100000000  0.5878209100000000  0.2490355700000000   0.9822324900000000  0.5878209100000000  0.7490355700000000   0.4936273400000000  0.7816331300000000  0.7567342100000000   0.0063726600000000  0.7816331300000000  0.2567342100000000   0.2506301000000000  0.9983963400000000  0.0010618800000000   0.7506301000000000  0.0016036600000000  0.0010618800000000   0.7493699000000000  0.0016036600000000  0.5010618800000000   0.2493699000000000  0.9983963400000000  0.5010618800000000vasp-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     3     2     3 0.000 0.000 0.000