# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1d6619f-fd62-49c4-8ab3-b74e35835eca/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 Cs2K2TeO5 / P4_2/mnm (136) / materials id 556400](https://mdr.nims.go.jp/datasets/da9dc867-2a48-43b2-86de-c9cc08732e87)

## 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>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  20</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 K Te O   1.0     9.1844071700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1844071700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5897323500000002 Cs K Te O   8   8   4  20Direct   0.6647706200000000  0.6647706200000000  0.5000000000000000   0.3352293800000000  0.3352293800000000  0.5000000000000000   0.8352293800000000  0.1647706200000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.1647706200000000  0.8352293800000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.1243297900000000  0.1243297900000000  0.7158127000000001   0.8756702100000000  0.8756702100000000  0.2841873000000000   0.6243297900000000  0.3756702100000000  0.7841873000000000   0.3756702100000000  0.6243297900000000  0.2158127000000000   0.3756702100000000  0.6243297900000000  0.7841873000000000   0.6243297900000000  0.3756702100000000  0.2158127000000000   0.1243297900000000  0.1243297900000000  0.2841873000000000   0.8756702100000000  0.8756702100000000  0.7158127000000001   0.1920883000000000  0.8079117000000000  0.5000000000000000   0.6920883000000000  0.6920883000000000  0.0000000000000000   0.3079117000000000  0.3079117000000000  0.0000000000000000   0.8079117000000000  0.1920883000000000  0.5000000000000000   0.5002616400000000  0.7727997600000001  0.0000000000000000   0.2272002400000000  0.4997383600000000  0.0000000000000000   0.7272002399999999  0.0002616400000000  0.5000000000000000   0.1783374300000000  0.8216625700000000  0.7018499300000001   0.3216625700000000  0.3216625700000000  0.2018499300000000   0.4997383600000000  0.2272002400000000  0.0000000000000000   0.3216625700000000  0.3216625700000000  0.7981500699999999   0.1624977200000000  0.1624977200000000  0.0000000000000000   0.2727997600000000  0.9997383600000000  0.5000000000000000   0.8216625700000000  0.1783374300000000  0.7018499300000001   0.7727997600000001  0.5002616400000000  0.0000000000000000   0.6783374300000000  0.6783374300000000  0.7981500699999999   0.6624977200000000  0.3375022800000000  0.5000000000000000   0.0002616400000000  0.7272002399999999  0.5000000000000000   0.3375022800000000  0.6624977200000000  0.5000000000000000   0.1783374300000000  0.8216625700000000  0.2981500700000000   0.6783374300000000  0.6783374300000000  0.2018499300000000   0.9997383600000000  0.2727997600000000  0.5000000000000000   0.8216625700000000  0.1783374300000000  0.2981500700000000   0.8375022800000000  0.8375022800000000  0.0000000000000000vasp-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