# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60f51a7b-4299-4de6-b6bf-3776d30ead19/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 K3NaFeCl6 / R-3c (167) / materials id 23125](https://mdr.nims.go.jp/datasets/c858ae25-bfd2-432a-9502-98f9cb210eac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <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>   6</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 381.209400     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 Na Cl K Fe   1.0    11.7319556800000004    0.0000000000000000    0.0000000000000000    -5.8659778400000002   10.1601716500000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5698042799999996 Na Cl K Fe   6  36  18   6Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.8370029400000000  0.3576803300000000  0.4340895500000000   0.6423196700000000  0.4793226100000000  0.4340895500000000   0.5206773900000000  0.1629970600000000  0.4340895500000000   0.1459892800000000  0.9756530000000000  0.3992437900000000   0.0243470000000000  0.1703362700000000  0.3992437900000000   0.8296637300000000  0.8540107200000000  0.3992437900000000   0.1703362700000000  0.1459892800000000  0.6007562100000000   0.9756530000000000  0.8296637300000000  0.6007562100000000   0.8540107200000000  0.0243470000000000  0.6007562100000000   0.4793226100000000  0.8370029400000000  0.5659104500000001   0.3576803300000000  0.5206773900000000  0.5659104500000001   0.1629970600000000  0.6423196700000000  0.5659104500000001   0.5036696100000000  0.6910136600000000  0.7674228800000000   0.3089863400000000  0.8126559400000000  0.7674228800000000   0.1873440600000000  0.4963303900000000  0.7674228800000000   0.8126559400000000  0.3089863400000000  0.7325771200000000   0.6910136600000000  0.5036696100000000  0.7325771200000000   0.4963303900000000  0.1873440600000000  0.7325771200000000   0.8370029400000000  0.4793226100000000  0.9340895500000000   0.6423196700000000  0.1629970600000000  0.9340895500000000   0.5206773900000000  0.3576803300000000  0.9340895500000000   0.1459892800000000  0.1703362700000000  0.8992437900000000   0.0243470000000000  0.8540107200000000  0.8992437900000000   0.8296637300000000  0.9756530000000000  0.8992437900000000   0.1703362700000000  0.0243470000000000  0.1007562100000000   0.9756530000000000  0.1459892800000000  0.1007562100000000   0.8540107200000000  0.8296637300000000  0.1007562100000000   0.4793226100000000  0.6423196700000000  0.0659104500000000   0.3576803300000000  0.8370029400000000  0.0659104500000000   0.1629970600000000  0.5206773900000000  0.0659104500000000   0.5036696100000000  0.8126559400000000  0.2674228800000000   0.3089863400000000  0.4963303900000000  0.2674228800000000   0.1873440600000000  0.6910136600000000  0.2674228800000000   0.8126559400000000  0.5036696100000000  0.2325771200000000   0.6910136600000000  0.1873440600000000  0.2325771200000000   0.4963303900000000  0.3089863400000000  0.2325771200000000   0.3333333300000000  0.2938730400000000  0.4166666700000000   0.7061269600000000  0.0394602900000000  0.4166666700000000   0.9605397100000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.7061269600000000  0.5833333300000000   0.2938730400000000  0.9605397100000000  0.5833333300000000   0.0394602900000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.6272063700000000  0.7500000000000000   0.3727936300000000  0.3727936300000000  0.7500000000000000   0.6272063700000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.0394602900000000  0.9166666700000000   0.9605397100000000  0.2938730400000000  0.9166666700000000   0.7061269600000000  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.9605397100000000  0.0833333300000000   0.0394602900000000  0.7061269600000000  0.0833333300000000   0.2938730400000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.3727936300000000  0.2500000000000000   0.6272063700000000  0.6272063700000000  0.2500000000000000   0.3727936300000000  0.0000000000000000  0.2500000000000000   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  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     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     2     1 0.000 0.000 0.000