# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7409f0ff-2ef8-47e5-b1fd-aaf59700c78e/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 / P2_1/c (14) / materials id 6241](https://mdr.nims.go.jp/datasets/53e979cc-82e3-4081-93fc-c7135a60d98e)

## 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     9.1844121500000000    0.0000000000000000   -0.0466189900000000     0.0000000000000000    8.6056540600000009    0.0000000000000000    -1.1036991899999999    0.0000000000000000    5.1222436699999996 Li O Si Ga   4  24   8   4Direct   0.2490395300000000  0.9921373900000000  0.0189234300000000   0.7509604700000000  0.4921373900000000  0.4810765700000000   0.7509604700000000  0.0078626100000000  0.9810765700000000   0.2490395300000000  0.5078626100000000  0.5189234300000001   0.1146628300000000  0.0136610300000000  0.3057357900000000   0.8640895000000000  0.8323516500000000  0.2004059400000000   0.1359105000000000  0.3323516500000000  0.2995940600000000   0.1359105000000000  0.1676483500000000  0.7995940600000000   0.8640895000000000  0.6676483500000000  0.7004059400000000   0.3655428300000000  0.3332451300000000  0.7396564200000000   0.6344571700000000  0.8332451300000000  0.7603435800000000   0.6344571700000000  0.6667548700000000  0.2603435800000000   0.3655428300000000  0.1667548700000000  0.2396564200000000   0.1107532500000000  0.7300863900000000  0.5255868200000000   0.8853371700000000  0.5136610300000000  0.1942642100000000   0.8853371700000000  0.9863389700000000  0.6942642100000000   0.6061843700000000  0.2861571200000000  0.1116772400000000   0.3938156300000000  0.7861571199999999  0.3883227600000000   0.3938156300000000  0.7138428800000001  0.8883227600000000   0.6061843700000000  0.2138428800000000  0.6116772400000000   0.8892467500000000  0.2699136100000000  0.4744131800000000   0.8892467500000000  0.2300863900000000  0.9744131800000000   0.6244299799999999  0.5039801800000000  0.7618520500000000   0.1107532500000000  0.7699136100000000  0.0255868200000000   0.6244299799999999  0.9960198200000000  0.2618520500000000   0.3755700200000000  0.4960198200000000  0.2381479500000000   0.3755700200000000  0.0039801800000000  0.7381479500000000   0.1146628300000000  0.4863389700000000  0.8057357900000000   0.9518025900000000  0.3409171500000000  0.2279527600000000   0.5503210700000001  0.3396030800000000  0.8060536100000000   0.4496789300000000  0.8396030800000001  0.6939463900000000   0.4496789300000000  0.6603969199999999  0.1939463900000000   0.5503210700000001  0.1603969200000000  0.3060536100000000   0.0481974100000000  0.8409171500000000  0.2720472400000000   0.9518025900000000  0.1590828500000000  0.7279527600000000   0.0481974100000000  0.6590828500000000  0.7720472400000000   0.2503749700000000  0.3498262900000000  0.0202827800000000   0.2503749700000000  0.1501737100000000  0.5202827799999998   0.7496250300000000  0.6501737100000000  0.9797172200000001   0.7496250300000000  0.8498262900000000  0.4797172200000000vasp-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