# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02bb3ec1-5655-4d00-b0c7-976d5b822bb2/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 Cs2ZnFe(CN)6 / Fm-3m (225) / materials id 570545](https://mdr.nims.go.jp/datasets/125958b0-eb07-4bf3-87b8-1bb446dc6d15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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>  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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Cs Zn Fe C N   1.0    10.2930557700000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2930557700000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2930557700000005 Cs Zn Fe C N   8   4   4  24  24Direct   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1799745000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.6799744999999999   0.0000000000000000  0.8200255000000000  0.5000000000000000   0.8200255000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3200255000000000   0.1799745000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6799744999999999  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.1799745000000000   0.0000000000000000  0.3200255000000000  0.0000000000000000   0.8200255000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.8200255000000000   0.1799745000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.1799745000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.1799745000000000   0.5000000000000000  0.8200255000000000  0.0000000000000000   0.3200255000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.8200255000000000   0.6799744999999999  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6799744999999999  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6799744999999999   0.5000000000000000  0.3200255000000000  0.5000000000000000   0.3200255000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.3200255000000000   0.6799744999999999  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2054507700000000   0.7945492300000000  0.0000000000000000  0.0000000000000000   0.2054507700000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7945492300000000  0.0000000000000000   0.0000000000000000  0.2054507700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7945492300000000   0.0000000000000000  0.5000000000000000  0.7054507700000000   0.7945492300000000  0.5000000000000000  0.5000000000000000   0.2054507700000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2945492300000000  0.5000000000000000   0.0000000000000000  0.7054507700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2945492300000000   0.5000000000000000  0.0000000000000000  0.7054507700000000   0.2945492300000000  0.0000000000000000  0.5000000000000000   0.7054507700000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7945492300000000  0.5000000000000000   0.5000000000000000  0.2054507700000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2945492300000000   0.5000000000000000  0.5000000000000000  0.2054507700000000   0.2945492300000000  0.5000000000000000  0.0000000000000000   0.7054507700000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2945492300000000  0.0000000000000000   0.5000000000000000  0.7054507700000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7945492300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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