# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d24c72b-838b-4aac-8ba0-7fadf675cb3d/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 K3AuSe13 / P2/c (13) / materials id 28606](https://mdr.nims.go.jp/datasets/36b8dcf4-f062-4e80-85b4-ce7661caea9a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  78</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   6</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.925900     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 Se Au   1.0    14.6619306999999992    0.0000000000000000    0.0234927900000000     0.0000000000000000    4.9682821600000002    0.0000000000000000    -1.0049354300000000    0.0000000000000000   13.1968376799999998 K Se Au   6  26   2Direct   0.2271538000000000  0.8006072000000000  0.3466949300000000   0.7728462000000000  0.8006072000000000  0.1533050700000000   0.5000000000000000  0.8218894500000000  0.2500000000000000   0.5000000000000000  0.1781105500000000  0.7500000000000000   0.7728462000000000  0.1993928000000000  0.6533050700000000   0.2271538000000000  0.1993928000000000  0.8466949300000000   0.1197611700000000  0.6881868400000000  0.9489309700000000   0.7659328400000001  0.3693121000000000  0.9139168600000001   0.7659328400000001  0.6306879000000001  0.4139168600000000   0.2340671600000000  0.6306879000000001  0.0860831400000000   0.6429347400000001  0.0793204700000000  0.9556965900000000   0.3570652600000000  0.0793204700000000  0.5443034099999999   0.3570652600000000  0.9206795300000000  0.0443034100000000   0.6429347400000001  0.9206795300000000  0.4556965900000000   0.5659307099999999  0.3166155500000000  0.0823144900000000   0.2340671600000000  0.3693121000000000  0.5860831399999999   0.4340692900000000  0.6833844499999999  0.9176855100000000   0.5659307099999999  0.6833844499999999  0.5823144900000000   0.6523732300000000  0.3036320400000000  0.2412706500000000   0.3476267700000000  0.3036320400000000  0.2587293500000000   0.3476267700000000  0.6963679600000000  0.7587293500000000   0.6523732300000000  0.6963679600000000  0.7412706499999999   0.9069357500000000  0.8961223300000000  0.8400679200000000   0.0930642500000000  0.8961223300000000  0.6599320799999999   0.0930642500000000  0.1038776700000000  0.1599320800000000   0.9069357500000000  0.1038776700000000  0.3400679200000000   0.0000000000000000  0.3941086200000000  0.2500000000000000   0.0000000000000000  0.6058913800000000  0.7500000000000000   0.8802388300000000  0.3118131600000000  0.0510690300000000   0.1197611700000000  0.3118131600000000  0.4489309700000000   0.4340692900000000  0.3166155500000000  0.4176855100000000   0.8802388300000000  0.6881868400000000  0.5510690300000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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     1     4     1 0.000 0.000 0.000