# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ac298ed-1279-438a-a4cc-adb0e57f29db/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 K2LiGaAs2 / Cmce (64) / materials id 9703](https://mdr.nims.go.jp/datasets/96f46ca0-9989-4347-b68c-19c7d1b1be99)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 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>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 K Ga As   1.0    12.3932767199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.3115464899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1962929700000000 Li K Ga As   8  16   8  16Direct   0.1200149400000000  0.0000000000000000  0.5000000000000000   0.8799850600000000  0.0000000000000000  0.5000000000000000   0.3799850600000000  0.0000000000000000  0.0000000000000000   0.6200149400000000  0.0000000000000000  0.0000000000000000   0.6200149400000000  0.5000000000000000  0.5000000000000000   0.3799850600000000  0.5000000000000000  0.5000000000000000   0.8799850600000000  0.5000000000000000  0.0000000000000000   0.1200149400000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.1731862400000000  0.7500000000000000   0.5000000000000000  0.8282564700000000  0.7810544500000001   0.5000000000000000  0.1717435300000000  0.2189455500000000   0.7500000000000000  0.1731862400000000  0.7500000000000000   0.2500000000000000  0.8268137600000001  0.2500000000000000   0.7500000000000000  0.8268137600000001  0.2500000000000000   0.5000000000000000  0.6717435300000000  0.2810544500000000   0.5000000000000000  0.3282564700000000  0.7189455499999999   0.7500000000000000  0.6731862399999999  0.7500000000000000   0.0000000000000000  0.3282564700000000  0.7810544500000001   0.0000000000000000  0.6717435300000000  0.2189455500000000   0.2500000000000000  0.6731862399999999  0.7500000000000000   0.7500000000000000  0.3268137600000000  0.2500000000000000   0.2500000000000000  0.3268137600000000  0.2500000000000000   0.0000000000000000  0.1717435300000000  0.2810544500000000   0.0000000000000000  0.8282564700000000  0.7189455499999999   0.8682643500000000  0.0000000000000000  0.0000000000000000   0.3682643500000000  0.0000000000000000  0.5000000000000000   0.6317356500000000  0.0000000000000000  0.5000000000000000   0.1317356500000000  0.0000000000000000  0.0000000000000000   0.3682643500000000  0.5000000000000000  0.0000000000000000   0.8682643500000000  0.5000000000000000  0.5000000000000000   0.1317356500000000  0.5000000000000000  0.5000000000000000   0.6317356500000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.9068160300000000  0.7500000000000000   0.5000000000000000  0.4071612200000000  0.2124393400000000   0.5000000000000000  0.0928387800000000  0.7124393400000000   0.5000000000000000  0.9071612200000000  0.2875606600000000   0.7500000000000000  0.0931839700000000  0.2500000000000000   0.2500000000000000  0.0931839700000000  0.2500000000000000   0.2500000000000000  0.9068160300000000  0.7500000000000000   0.5000000000000000  0.5928387800000000  0.7875606600000000   0.2500000000000000  0.4068160300000000  0.7500000000000000   0.0000000000000000  0.9071612200000000  0.2124393400000000   0.0000000000000000  0.5928387800000000  0.7124393400000000   0.0000000000000000  0.4071612200000000  0.2875606600000000   0.2500000000000000  0.5931839700000000  0.2500000000000000   0.7500000000000000  0.5931839700000000  0.2500000000000000   0.7500000000000000  0.4068160300000000  0.7500000000000000   0.0000000000000000  0.0928387800000000  0.7875606600000000vasp-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     1     3 0.000 0.000 0.000