# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f09096d-62ed-4076-985b-dadc632f5df6/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 K4Ru2Cl10O / I4/mmm (139) / materials id 560515](https://mdr.nims.go.jp/datasets/157c6e82-b0bb-4d8e-971c-0224008469eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</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 K Ru Cl O   1.0     7.1377270199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1377270199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.9195025799999996 K Ru Cl O   8   4  20   2Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.1054056700000000   0.5000000000000000  0.5000000000000000  0.3945943300000000   0.5000000000000000  0.5000000000000000  0.6054056700000000   0.0000000000000000  0.0000000000000000  0.8945943300000000   0.2664020400000000  0.7335979600000000  0.3860200600000000   0.7664020400000000  0.2335979600000000  0.1139799400000000   0.2335979600000000  0.7664020400000000  0.1139799400000000   0.7335979600000000  0.7335979600000000  0.3860200600000000   0.7664020400000000  0.7664020400000000  0.1139799400000000   0.0000000000000000  0.0000000000000000  0.2415573400000000   0.7335979600000000  0.2664020400000000  0.3860200600000000   0.2664020400000000  0.2664020400000000  0.3860200600000000   0.5000000000000000  0.5000000000000000  0.2584426600000000   0.2335979600000000  0.2335979600000000  0.1139799400000000   0.7664020400000000  0.2335979600000000  0.8860200600000000   0.2664020400000000  0.7335979600000000  0.6139799400000000   0.7335979600000000  0.2664020400000000  0.6139799400000000   0.2335979600000000  0.2335979600000000  0.8860200600000000   0.2664020400000000  0.2664020400000000  0.6139799400000000   0.5000000000000000  0.5000000000000000  0.7415573400000000   0.2335979600000000  0.7664020400000000  0.8860200600000000   0.7664020400000000  0.7664020400000000  0.8860200600000000   0.0000000000000000  0.0000000000000000  0.7584426600000000   0.7335979600000000  0.7335979600000000  0.6139799400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     3     1 0.000 0.000 0.000