# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58e7afd4-f1c6-4a84-82f7-d2a1cbdea971/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 K2Li3GaO4 / P2_1/c (14) / materials id 17774](https://mdr.nims.go.jp/datasets/bbe1144c-c835-4419-9bea-995215f7b436)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 K Ga   1.0     5.5252943800000001    0.0000000000000000   -0.0186646300000000     0.0000000000000000    8.7956205700000005    0.0000000000000000    -3.9853740800000002    0.0000000000000000   10.1785708600000007 Li O K Ga  12  16   8   4Direct   0.6186397699999999  0.7379875300000001  0.2010397700000000   0.3813602300000000  0.2379875300000000  0.2989602300000000   0.3813602300000000  0.2620124700000000  0.7989602300000000   0.6186397699999999  0.7620124699999999  0.7010397700000000   0.9069237800000000  0.9645452200000000  0.2969067200000000   0.0930762200000000  0.4645452200000000  0.2030932800000000   0.0930762200000000  0.0354547800000000  0.7030932800000000   0.9069237800000000  0.5354547800000000  0.7969067200000000   0.3719806600000000  0.5087796900000000  0.0698356900000000   0.6280193400000000  0.0087796900000000  0.4301643100000000   0.6280193400000000  0.4912203100000000  0.9301643100000000   0.3719806600000000  0.9912203100000000  0.5698356900000000   0.2535944700000000  0.6766504700000000  0.1429540400000000   0.7464055300000000  0.1766504700000000  0.3570459600000000   0.7464055300000000  0.3233495300000000  0.8570459600000000   0.2535944700000000  0.8233495300000000  0.6429540400000000   0.7673627800000000  0.8109629300000000  0.3806826700000000   0.2326372200000000  0.3109629300000000  0.1193173300000000   0.2326372200000000  0.1890370700000000  0.6193173300000000   0.7673627800000000  0.6890370699999999  0.8806826700000000   0.7821919900000001  0.8909240200000000  0.1149030800000000   0.2178080100000000  0.3909240200000000  0.3850969200000000   0.2178080100000000  0.1090759800000000  0.8850969200000000   0.7821919900000001  0.6090759800000001  0.6149030799999999   0.7416236600000000  0.9487404699999999  0.6231836300000000   0.2583763400000000  0.4487404700000000  0.8768163700000000   0.2583763400000000  0.0512595300000000  0.3768163700000000   0.7416236600000000  0.5512595300000001  0.1231836300000000   0.7043784799999999  0.0076392200000000  0.8614133600000000   0.2956215200000000  0.5076392199999999  0.6385866400000000   0.2956215200000000  0.9923607800000001  0.1385866400000000   0.7043784799999999  0.4923607800000000  0.3614133600000000   0.7199987500000000  0.2733282400000000  0.6079467900000000   0.2800012500000000  0.7733282400000000  0.8920532100000000   0.2800012500000000  0.7266717600000000  0.3920532100000000   0.7199987500000000  0.2266717600000000  0.1079467900000000   0.8982283500000000  0.7113068600000000  0.0632711100000000   0.1017716500000000  0.2113068600000000  0.4367288900000000   0.1017716500000000  0.2886931400000000  0.9367288900000000   0.8982283500000000  0.7886931400000000  0.5632711100000001vasp-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     4     2     2 0.000 0.000 0.000