# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cda3bf21-03e1-4c3e-bdaf-6e99bd15ec2c/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 Cs2LiCo(CN)6 / Fm-3m (225) / materials id 6884](https://mdr.nims.go.jp/datasets/3d0c746e-6d1a-4f5a-98bd-69e1e3ee2a4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>    <rc><c>   4</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 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 = 648.744200     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 Li C N Co Cs   1.0    10.3835464599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3835464599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3835464599999998 Li C N Co Cs   4  24  24   4   8Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.6777970000000000   0.0000000000000000  0.5000000000000000  0.3222030000000000   0.0000000000000000  0.1777970000000000  0.0000000000000000   0.0000000000000000  0.8222030000000000  0.0000000000000000   0.3222030000000000  0.5000000000000000  0.0000000000000000   0.6777970000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1777970000000000   0.0000000000000000  0.0000000000000000  0.8222030000000000   0.0000000000000000  0.6777970000000000  0.5000000000000000   0.0000000000000000  0.3222030000000000  0.5000000000000000   0.3222030000000000  0.0000000000000000  0.5000000000000000   0.6777970000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1777970000000000   0.5000000000000000  0.5000000000000000  0.8222030000000000   0.5000000000000000  0.1777970000000000  0.5000000000000000   0.5000000000000000  0.8222030000000000  0.5000000000000000   0.8222030000000000  0.5000000000000000  0.5000000000000000   0.1777970000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.6777970000000000   0.5000000000000000  0.0000000000000000  0.3222030000000000   0.5000000000000000  0.6777970000000000  0.0000000000000000   0.5000000000000000  0.3222030000000000  0.0000000000000000   0.8222030000000000  0.0000000000000000  0.0000000000000000   0.1777970000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7908364100000000   0.0000000000000000  0.2908364100000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2091635900000000   0.0000000000000000  0.7091635900000000  0.0000000000000000   0.2091635900000000  0.5000000000000000  0.0000000000000000   0.7908364100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2908364100000000   0.0000000000000000  0.7908364100000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7091635900000000   0.0000000000000000  0.2091635900000000  0.5000000000000000   0.2091635900000000  0.0000000000000000  0.5000000000000000   0.7908364100000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2908364100000000   0.5000000000000000  0.2908364100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7091635900000000   0.5000000000000000  0.7091635900000000  0.5000000000000000   0.7091635900000000  0.5000000000000000  0.5000000000000000   0.2908364100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7908364100000000   0.5000000000000000  0.7908364100000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2091635900000000   0.5000000000000000  0.2091635900000000  0.0000000000000000   0.7091635900000000  0.0000000000000000  0.0000000000000000   0.2908364100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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