# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53d07588-a025-4c41-bccb-155a626c86c4/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 K2LiInAs2 / Cmce (64) / materials id 505431](https://mdr.nims.go.jp/datasets/9cc8dd45-0219-4759-b01b-af2f0febe635)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 K As In Li   1.0    12.8088495600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.5877151099999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3577971399999997 K As In Li  16  16   8   8Direct   0.7500000000000000  0.1760897600000000  0.7500000000000000   0.7500000000000000  0.8239102400000000  0.2500000000000000   0.2500000000000000  0.8239102400000000  0.2500000000000000   0.2500000000000000  0.1760897600000000  0.7500000000000000   0.5000000000000000  0.8267905900000000  0.7733526900000001   0.5000000000000000  0.6732094100000000  0.2733526900000000   0.5000000000000000  0.1732094100000000  0.2266473100000000   0.5000000000000000  0.3267905900000000  0.7266473099999999   0.2500000000000000  0.6760897600000000  0.7500000000000000   0.2500000000000000  0.3239102400000000  0.2500000000000000   0.7500000000000000  0.3239102400000000  0.2500000000000000   0.7500000000000000  0.6760897600000000  0.7500000000000000   0.0000000000000000  0.3267905900000000  0.7733526900000001   0.0000000000000000  0.1732094100000000  0.2733526900000000   0.0000000000000000  0.6732094100000000  0.2266473100000000   0.0000000000000000  0.8267905900000000  0.7266473099999999   0.2500000000000000  0.8991254800000000  0.7500000000000000   0.2500000000000000  0.1008745200000000  0.2500000000000000   0.7500000000000000  0.1008745200000000  0.2500000000000000   0.7500000000000000  0.8991254800000000  0.7500000000000000   0.5000000000000000  0.5978421800000000  0.7684656400000001   0.5000000000000000  0.9021578200000000  0.2684656400000000   0.5000000000000000  0.4021578200000000  0.2315343600000000   0.5000000000000000  0.0978421800000000  0.7315343599999999   0.7500000000000000  0.3991254800000000  0.7500000000000000   0.7500000000000000  0.6008745200000001  0.2500000000000000   0.2500000000000000  0.6008745200000001  0.2500000000000000   0.2500000000000000  0.3991254800000000  0.7500000000000000   0.0000000000000000  0.0978421800000000  0.7684656400000001   0.0000000000000000  0.4021578200000000  0.2684656400000000   0.0000000000000000  0.9021578200000000  0.2315343600000000   0.0000000000000000  0.5978421800000000  0.7315343599999999   0.8682007200000000  0.0000000000000000  0.0000000000000000   0.6317992800000001  0.0000000000000000  0.5000000000000000   0.1317992800000000  0.0000000000000000  0.0000000000000000   0.3682007200000000  0.0000000000000000  0.5000000000000000   0.3682007200000000  0.5000000000000000  0.0000000000000000   0.1317992800000000  0.5000000000000000  0.5000000000000000   0.6317992800000001  0.5000000000000000  0.0000000000000000   0.8682007200000000  0.5000000000000000  0.5000000000000000   0.6197920699999999  0.0000000000000000  0.0000000000000000   0.8802079300000000  0.0000000000000000  0.5000000000000000   0.3802079300000000  0.0000000000000000  0.0000000000000000   0.1197920700000000  0.0000000000000000  0.5000000000000000   0.1197920700000000  0.5000000000000000  0.0000000000000000   0.3802079300000000  0.5000000000000000  0.5000000000000000   0.8802079300000000  0.5000000000000000  0.0000000000000000   0.6197920699999999  0.5000000000000000  0.5000000000000000vasp-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