# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b90b4063-e1c3-4940-857a-cd8cee25a410/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 LiGa(SiO3)2 / C2/c (15) / materials id 6745](https://mdr.nims.go.jp/datasets/b8c96833-897a-448b-8be8-6715069a92d8)

## 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>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</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 Si Ga   1.0     9.5782957000000000    0.0000000000000000    0.0304650400000000     0.0000000000000000    8.5963723699999992    0.0000000000000000    -1.8513007200000000    0.0000000000000000    4.9553499099999998 Li O Si Ga   4  24   8   4Direct   0.0000000000000000  0.2582296400000000  0.7500000000000000   0.0000000000000000  0.7417703600000001  0.2500000000000000   0.5000000000000000  0.7582296400000000  0.7500000000000000   0.5000000000000000  0.2417703600000000  0.2500000000000000   0.1420797600000000  0.5035841599999999  0.9535108500000000   0.1420797600000000  0.4964158400000000  0.4535108500000000   0.8579202400000000  0.4964158400000000  0.0464891500000000   0.8579202400000000  0.5035841599999999  0.5464891500000000   0.6131889800000000  0.4153023600000000  0.1446752800000000   0.1334716800000000  0.2368736700000000  0.1693210200000000   0.3868110200000000  0.5846976400000000  0.8553247200000000   0.6131889800000000  0.5846976400000000  0.6446752800000000   0.3868110200000000  0.4153023600000000  0.3553247200000000   0.8665283200000000  0.7631263300000000  0.8306789800000001   0.1334716800000000  0.7631263300000000  0.6693210199999999   0.8665283200000000  0.2368736700000000  0.3306789800000000   0.6420797600000000  0.0035841600000000  0.9535108500000000   0.6420797600000000  0.9964158400000001  0.4535108500000000   0.3579202400000000  0.9964158400000001  0.0464891500000000   0.3579202400000000  0.0035841600000000  0.5464891500000000   0.1131889800000000  0.9153023600000000  0.1446752800000000   0.6334716800000000  0.7368736700000000  0.1693210200000000   0.8868110200000000  0.0846976400000000  0.8553247200000000   0.1131889800000000  0.0846976400000000  0.6446752800000000   0.8868110200000000  0.9153023600000000  0.3553247200000000   0.3665283200000000  0.2631263300000000  0.8306789800000001   0.6334716800000000  0.2631263300000000  0.6693210199999999   0.3665283200000000  0.7368736700000000  0.3306789800000000   0.7972688800000001  0.5915539200000000  0.7613667500000000   0.2027311200000000  0.4084460800000000  0.2386332500000000   0.7972688800000001  0.4084460800000000  0.2613667500000000   0.2027311200000000  0.5915539200000000  0.7386332500000000   0.2972688800000000  0.0915539200000000  0.7613667500000000   0.7027311199999999  0.9084460800000000  0.2386332500000000   0.2972688800000000  0.9084460800000000  0.2613667500000000   0.7027311199999999  0.0915539200000000  0.7386332500000000   0.0000000000000000  0.9015846400000000  0.7500000000000000   0.0000000000000000  0.0984153600000000  0.2500000000000000   0.5000000000000000  0.4015846400000000  0.7500000000000000   0.5000000000000000  0.5984153600000000  0.2500000000000000vasp-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     4 0.000 0.000 0.000