# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/704a65b4-ccb0-430a-a086-7598080bcf8b/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 K2GaAs2 / P2_1/c (14) / materials id 15415](https://mdr.nims.go.jp/datasets/7ec15ba1-6958-4696-9e6e-b323f9680d77)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</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 = 375.246300     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 Ga As   1.0     8.8603395900000006    0.0000000000000000   -0.0018862900000000     0.0000000000000000   14.2876829500000007    0.0000000000000000    -5.2392292500000002    0.0000000000000000    9.8149572500000009 K Ga As  16   8  16Direct   0.0073214300000000  0.3725726800000000  0.9693496300000000   0.9926785700000000  0.8725726800000000  0.5306503700000000   0.9926785700000000  0.6274273200000000  0.0306503700000000   0.0073214300000000  0.1274273200000000  0.4693496300000000   0.4136559600000000  0.3682926400000000  0.5879322400000000   0.5863440400000000  0.8682926399999999  0.9120677600000000   0.5863440400000000  0.6317073600000001  0.4120677600000000   0.4136559600000000  0.1317073600000000  0.0879322400000000   0.7972804700000000  0.1144968700000000  0.9760766600000000   0.2027195300000000  0.6144968700000000  0.5239233400000001   0.2027195300000000  0.8855031300000000  0.0239233400000000   0.7972804700000000  0.3855031300000000  0.4760766600000000   0.5236873000000000  0.1217157200000000  0.5557839000000000   0.4763127000000000  0.6217157200000001  0.9442161000000000   0.4763127000000000  0.8782842800000000  0.4442161000000000   0.5236873000000000  0.3782842800000000  0.0557839000000000   0.1539853500000000  0.2837339100000000  0.7534708200000000   0.8460146500000000  0.7837339100000000  0.7465291800000000   0.8460146500000000  0.7162660900000000  0.2465291800000000   0.1539853500000000  0.2162660900000000  0.2534708200000000   0.9941954700000000  0.0579476100000000  0.7588416700000000   0.0058045300000000  0.5579476100000000  0.7411583300000000   0.0058045300000000  0.9420523900000000  0.2411583300000000   0.9941954700000000  0.4420523900000000  0.2588416700000000   0.8945837700000000  0.2171906700000000  0.7288194900000000   0.1054162300000000  0.7171906699999999  0.7711805100000000   0.1054162300000000  0.7828093300000000  0.2711805100000000   0.8945837700000000  0.2828093300000000  0.2288194900000000   0.3805585700000000  0.1824428100000000  0.7791132100000000   0.6194414300000000  0.6824428100000000  0.7208867900000000   0.6194414300000000  0.8175571900000000  0.2208867900000000   0.3805585700000000  0.3175571900000000  0.2791132100000000   0.2184592500000000  0.4476617700000000  0.7554153800000000   0.7815407500000000  0.9476617700000000  0.7445846199999999   0.7815407500000000  0.5523382299999999  0.2445846200000000   0.2184592500000000  0.0523382300000000  0.2554153800000000   0.2669119400000000  0.0255006800000000  0.7765010200000000   0.7330880600000000  0.5255006800000002  0.7234989800000000   0.7330880600000000  0.9744993199999999  0.2234989800000000   0.2669119400000000  0.4744993200000000  0.2765010200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     3     1     2 0.000 0.000 0.000