# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e01a2205-00ba-4117-877a-e301de5795de/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 LiGa5O8 / P4_332 (212) / materials id 28146](https://mdr.nims.go.jp/datasets/05a400bb-e437-4cb7-a154-4d2bdcb07b48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  20</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 O Ga   1.0     8.2187867299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2187867299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2187867299999997 Li O Ga   4  32  20Direct   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.8736832600000000  0.8843190300000000  0.3804369900000000   0.1304369900000000  0.8656809700000000  0.1236832600000000   0.6304369900000000  0.6343190300000000  0.8763167400000000   0.8656809700000000  0.1236832600000000  0.1304369900000000   0.1343190300000000  0.6236832600000000  0.3695630100000000   0.1236832600000000  0.1304369900000000  0.8656809700000000   0.3763167400000000  0.8695630100000000  0.3656809700000000   0.3804369900000000  0.8736832600000000  0.8843190300000000   0.8804369900000000  0.6263167400000000  0.1156809700000000   0.6195630100000000  0.3736832600000000  0.6156809700000000   0.6263167400000000  0.1156809700000000  0.8804369900000000   0.6156809700000000  0.6195630100000000  0.3736832600000000   0.1156809700000000  0.8804369900000000  0.6263167400000000   0.1128080500000000  0.6128080499999999  0.8871919500000000   0.8843190300000000  0.3804369900000000  0.8736832600000000   0.3736832600000000  0.6156809700000000  0.6195630100000000   0.1263167400000000  0.3843190300000000  0.1195630100000000   0.3843190300000000  0.1195630100000000  0.1263167400000000   0.8763167400000000  0.6304369900000000  0.6343190300000000   0.6236832600000000  0.3695630100000000  0.1343190300000000   0.3871919500000000  0.3871919500000000  0.3871919500000000   0.1371919500000000  0.3628080500000000  0.6371919500000001   0.6371919500000001  0.1371919500000000  0.3628080500000000   0.3628080500000000  0.6371919500000001  0.1371919500000000   0.6128080499999999  0.8871919500000000  0.1128080500000000   0.8871919500000000  0.1128080500000000  0.6128080499999999   0.6343190300000000  0.8763167400000000  0.6304369900000000   0.8628080499999999  0.8628080499999999  0.8628080499999999   0.1195630100000000  0.1263167400000000  0.3843190300000000   0.8695630100000000  0.3656809700000000  0.3763167400000000   0.3695630100000000  0.1343190300000000  0.6236832600000000   0.3656809700000000  0.3763167400000000  0.8695630100000000   0.1250000000000000  0.3650734500000000  0.8849265500000000   0.2538724100000000  0.2538724100000000  0.2538724100000000   0.0038724100000000  0.4961275900000000  0.5038724100000000   0.4961275900000000  0.5038724100000000  0.0038724100000000   0.5038724100000000  0.0038724100000000  0.4961275900000000   0.7538724100000000  0.2461275900000000  0.7461275900000000   0.2461275900000000  0.7461275900000000  0.7538724100000000   0.7461275900000000  0.7538724100000000  0.2461275900000000   0.9961275900000000  0.9961275900000000  0.9961275900000000   0.6250000000000000  0.1349265500000000  0.1150734500000000   0.6150734500000000  0.8750000000000000  0.8650734500000000   0.6349265500000000  0.3849265500000000  0.3750000000000000   0.3650734500000000  0.8849265500000000  0.1250000000000000   0.8849265500000000  0.1250000000000000  0.3650734500000000   0.1150734500000000  0.6250000000000000  0.1349265500000000   0.3849265500000000  0.3750000000000000  0.6349265500000000   0.8650734500000000  0.6150734500000000  0.8750000000000000   0.1349265500000000  0.1150734500000000  0.6250000000000000   0.3750000000000000  0.6349265500000000  0.3849265500000000   0.8750000000000000  0.8650734500000000  0.6150734500000000vasp-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