# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7801b276-9981-4dd1-9c04-3ec780f712a6/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 Cs2MgFe(CN)6 / Fm-3m (225) / materials id 7331](https://mdr.nims.go.jp/datasets/7e5bb309-04e2-4ed3-b41c-cca864fd8175)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 C N Mg Fe Cs   1.0    10.3382785699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3382785699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3382785699999999 C N Mg Fe Cs  24  24   4   4   8Direct   0.5000000000000000  0.1790480800000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.3209519200000000   0.5000000000000000  0.3209519200000000  0.0000000000000000   0.8209519199999999  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1790480800000000   0.1790480800000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6790480800000001  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.8209519199999999   0.5000000000000000  0.8209519199999999  0.5000000000000000   0.8209519199999999  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6790480800000001   0.1790480800000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1790480800000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8209519199999999   0.0000000000000000  0.3209519200000000  0.5000000000000000   0.3209519200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.6790480800000001   0.6790480800000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6790480800000001  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.3209519200000000   0.0000000000000000  0.8209519199999999  0.0000000000000000   0.3209519200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.1790480800000000   0.6790480800000001  0.5000000000000000  0.0000000000000000   0.7068692900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2068692900000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2068692900000000   0.5000000000000000  0.2931307100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2931307100000000   0.2931307100000000  0.0000000000000000  0.0000000000000000   0.7068692900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7068692900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7068692900000000   0.5000000000000000  0.7931307100000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7931307100000000   0.2931307100000000  0.5000000000000000  0.5000000000000000   0.2068692900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2068692900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7068692900000000   0.0000000000000000  0.2931307100000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7931307100000000   0.7931307100000000  0.0000000000000000  0.5000000000000000   0.2068692900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7068692900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2068692900000000   0.0000000000000000  0.7931307100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2931307100000000   0.7931307100000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2 0.000 0.000 0.000