# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79f570eb-078e-40e6-b782-448ef4030aea/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 K3IrCl6 / P2_1/c (14) / materials id 541141](https://mdr.nims.go.jp/datasets/238268c7-731b-4e46-a0a7-e743825a977d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Ir Cl K   1.0    12.4987656800000000    0.0000000000000000    0.0564410500000000     0.0000000000000000    7.4868245499999997    0.0000000000000000    -3.6718009700000001    0.0000000000000000   11.2489211000000005 Ir Cl K   4  24  12Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6191116700000000  0.0053575600000000  0.8807451700000000   0.3808883300000000  0.5053575600000000  0.6192548300000000   0.3808883300000000  0.9946424400000000  0.1192548300000000   0.6191116700000000  0.4946424400000000  0.3807451700000000   0.3774200100000000  0.1847851300000000  0.8592436700000000   0.6225799900000000  0.6847851300000001  0.6407563300000000   0.6225799900000000  0.8152148700000000  0.1407563300000000   0.3774200100000000  0.3152148700000000  0.3592436700000000   0.4112189500000000  0.7430008500000000  0.8989077900000000   0.5887810499999999  0.2430008500000000  0.6010922100000000   0.5887810499999999  0.2569991500000000  0.1010922100000000   0.4112189500000000  0.7569991500000000  0.3989077900000000   0.1387159500000000  0.7957095800000000  0.6019437999999999   0.8612840500000000  0.2957095800000000  0.8980562000000000   0.8612840500000000  0.2042904200000000  0.3980562000000000   0.1387159500000000  0.7042904200000000  0.1019438000000000   0.1477796700000000  0.1901198000000000  0.4941085000000000   0.8522203300000000  0.6901197999999999  0.0058915000000000   0.8522203300000000  0.8098802000000001  0.5058914999999999   0.1477796700000000  0.3098802000000000  0.9941085000000000   0.9987970500000000  0.1281179500000000  0.6802123900000000   0.0012029500000000  0.6281179500000000  0.8197876100000000   0.0012029500000000  0.8718820500000000  0.3197876100000000   0.9987970500000000  0.3718820500000000  0.1802123900000000   0.8180278300000000  0.0675690700000000  0.1150493300000000   0.1819721700000000  0.5675690700000000  0.3849506700000000   0.1819721700000000  0.9324309300000000  0.8849506700000001   0.8180278300000000  0.4324309300000000  0.6150493299999999   0.8183964500000001  0.9260503500000000  0.7675796100000000   0.1816035500000000  0.4260503500000000  0.7324203899999999   0.1816035500000000  0.0739496500000000  0.2324203900000000   0.8183964500000001  0.5739496500000000  0.2675796100000000   0.5964058200000000  0.4492145700000000  0.8561780999999999   0.4035941800000000  0.9492145700000000  0.6438219000000001   0.4035941800000000  0.5507854300000000  0.1438219000000000   0.5964058200000000  0.0507854300000000  0.3561781000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     2 0.000 0.000 0.000