# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb930786-cd54-4253-ac82-cbb456565577/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 Li4Ga3Si3IO12 / P-43n (218) / materials id 557112](https://mdr.nims.go.jp/datasets/bb1e3349-b9cd-42a5-b691-d972941efb92)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   2</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 = 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/POSCAR-unitcell Li Ga Si I O   1.0     8.6334982999999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6334982999999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6334982999999994 Li Ga Si I O   8   6   6   2  24Direct   0.1880827400000000  0.8119172600000000  0.8119172600000000   0.8119172600000000  0.1880827400000000  0.8119172600000000   0.6880827400000000  0.3119172600000000  0.3119172600000000   0.1880827400000000  0.1880827400000000  0.1880827400000000   0.8119172600000000  0.8119172600000000  0.1880827400000000   0.6880827400000000  0.6880827400000000  0.6880827400000000   0.3119172600000000  0.3119172600000000  0.6880827400000000   0.3119172600000000  0.6880827400000000  0.3119172600000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1296896300000000  0.5938407700000000  0.8522991600000001   0.0938407700000000  0.6296896300000000  0.3522991600000000   0.4061592300000000  0.8522991600000001  0.8703103700000000   0.4061592300000000  0.1477008400000000  0.1296896300000000   0.1477008400000000  0.8703103700000000  0.5938407700000000   0.5938407700000000  0.8522991600000001  0.1296896300000000   0.3522991600000000  0.0938407700000000  0.6296896300000000   0.9061592300000000  0.3703103700000000  0.3522991600000000   0.5938407700000000  0.1477008400000000  0.8703103700000000   0.3703103700000000  0.6477008399999999  0.0938407700000000   0.3522991600000000  0.9061592300000000  0.3703103700000000   0.0938407700000000  0.3703103700000000  0.6477008399999999   0.8703103700000000  0.5938407700000000  0.1477008400000000   0.6477008399999999  0.9061592300000000  0.6296896300000000   0.9061592300000000  0.6296896300000000  0.6477008399999999   0.8703103700000000  0.4061592300000000  0.8522991600000001   0.6296896300000000  0.3522991600000000  0.0938407700000000   0.6477008399999999  0.0938407700000000  0.3703103700000000   0.8522991600000001  0.8703103700000000  0.4061592300000000   0.3703103700000000  0.3522991600000000  0.9061592300000000   0.1477008400000000  0.1296896300000000  0.4061592300000000   0.1296896300000000  0.4061592300000000  0.1477008400000000   0.6296896300000000  0.6477008399999999  0.9061592300000000   0.8522991600000001  0.1296896300000000  0.5938407700000000vasp-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     2     2     2 0.000 0.000 0.000