# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0226324-6d7a-4786-908b-392289ba69b0/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 K2GaP2 / P2_1/c (14) / materials id 15417](https://mdr.nims.go.jp/datasets/6db9a1b8-9b17-48a4-b02d-c18623e3deb2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 P K Ga   1.0     8.6165751700000008    0.0000000000000000   -0.0081035300000000     0.0000000000000000   13.9004322600000005    0.0000000000000000    -5.2311677100000002    0.0000000000000000    9.5854996700000008 P K Ga  16  16   8Direct   0.2645951800000000  0.4643726400000000  0.7795913900000000   0.6336408800000000  0.6816808100000000  0.2183775400000000   0.3663591200000000  0.1816808100000000  0.2816224600000000   0.8887406300000000  0.2841581600000000  0.7251065300000000   0.1112593700000000  0.7841581600000000  0.7748934700000000   0.1112593700000000  0.7158418400000000  0.2748934700000000   0.8887406300000000  0.2158418400000000  0.2251065300000000   0.2112877900000000  0.4456160500000000  0.2554176500000000   0.7887122100000000  0.9456160500000000  0.2445823500000000   0.7887122100000000  0.5543839500000001  0.7445823499999999   0.3663591200000000  0.3183191900000000  0.7816224600000000   0.2112877900000000  0.0543839500000000  0.7554176500000001   0.2645951800000000  0.0356273600000000  0.2795913900000000   0.7354048200000001  0.5356273600000000  0.2204086100000000   0.7354048200000001  0.9643726400000000  0.7204086100000000   0.6336408800000000  0.8183191900000000  0.7183775400000000   0.4891948700000000  0.8825889800000000  0.9340596100000000   0.4891948700000000  0.6174110200000000  0.4340596100000000   0.5108051300000001  0.1174110200000000  0.0659403900000000   0.7860074700000000  0.3873261500000000  0.9726920500000000   0.9875409300000000  0.3720035100000000  0.4632274200000000   0.2139925300000000  0.6126738500000000  0.0273079500000000   0.7860074700000000  0.1126738500000000  0.4726920500000000   0.4249936100000000  0.1330103000000000  0.5998335100000001   0.5750063900000000  0.6330103000000000  0.9001664900000000   0.5750063900000000  0.8669897000000000  0.4001664900000000   0.4249936100000000  0.3669897000000000  0.0998335100000000   0.9875409300000000  0.1279964900000000  0.9632274199999999   0.0124590700000000  0.6279964900000000  0.5367725800000001   0.0124590700000000  0.8720035100000000  0.0367725800000000   0.5108051300000001  0.3825889800000000  0.5659403900000000   0.2139925300000000  0.8873261500000000  0.5273079500000000   0.9908115100000000  0.4405728200000000  0.7587878600000000   0.0091884900000000  0.9405728200000000  0.7412121400000000   0.0091884900000000  0.5594271800000000  0.2412121400000000   0.1451558700000000  0.2154928000000000  0.7532260800000000   0.8548441300000000  0.7154928000000000  0.7467739200000000   0.8548441300000000  0.7845072000000000  0.2467739200000000   0.1451558700000000  0.2845072000000000  0.2532260800000000   0.9908115100000000  0.0594271800000000  0.2587878600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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