# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dbcd7a84-1307-4487-9f47-a3b0c05c5eb8/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 K3AuSe2 / R-3c (167) / materials id 15571](https://mdr.nims.go.jp/datasets/1657addc-d864-4d9e-9f20-c6e1509668bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</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     8.9051535400000006    0.0000000000000000    0.0000000000000000    -4.4525767800000002    7.7120891900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.1077563899999987 K Se Au  18  12   6Direct   0.7097799499999999  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7097799499999999  0.2500000000000000   0.2902200500000000  0.2902200500000000  0.2500000000000000   0.9568867100000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.6235533799999999  0.0833333300000000   0.3764466200000000  0.0431132900000000  0.0833333300000000   0.3764466200000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.0431132900000000  0.5833333300000000   0.9568867100000000  0.6235533799999999  0.5833333300000000   0.6235533799999999  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.9568867100000000  0.4166666700000000   0.0431132900000000  0.3764466200000000  0.4166666700000000   0.0431132900000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.3764466200000000  0.9166666700000000   0.6235533799999999  0.9568867100000000  0.9166666700000000   0.2902200500000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2902200500000000  0.7500000000000000   0.7097799499999999  0.7097799499999999  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.3001559600000000   0.3333333300000000  0.6666666700000000  0.5331773700000000   0.3333333300000000  0.6666666700000000  0.8001559600000000   0.3333333300000000  0.6666666700000000  0.0331773700000000   0.0000000000000000  0.0000000000000000  0.6334892900000000   0.0000000000000000  0.0000000000000000  0.8665107100000000   0.0000000000000000  0.0000000000000000  0.1334892900000000   0.0000000000000000  0.0000000000000000  0.3665107100000000   0.6666666700000000  0.3333333300000000  0.9668226300000000   0.6666666700000000  0.3333333300000000  0.1998440400000000   0.6666666700000000  0.3333333300000000  0.4668226300000000   0.6666666700000000  0.3333333300000000  0.6998440400000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     3     3     1 0.000 0.000 0.000