# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3692639-ff42-4265-a6c4-419cb8bc634a/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 Zr6CoCl15 / Im-3m (229) / materials id 28734](https://mdr.nims.go.jp/datasets/d69153cc-ddc2-4989-8ab8-76b25a873b9c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  30</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   2</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 348.358400     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 Cl Co Zr   1.0    10.1503870700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1503870700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1503870700000007 Cl Co Zr  30   2  12Direct   0.2484149600000000  0.0000000000000000  0.2484149600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7484149600000001  0.5000000000000000  0.2515850400000000   0.5000000000000000  0.2515850400000000  0.2515850400000000   0.7515850400000000  0.0000000000000000  0.2484149600000000   0.5000000000000000  0.2515850400000000  0.7484149600000001   0.0000000000000000  0.2484149600000000  0.2484149600000000   0.2515850400000000  0.7484149600000001  0.5000000000000000   0.2515850400000000  0.2515850400000000  0.5000000000000000   0.5000000000000000  0.7484149600000001  0.2515850400000000   0.2515850400000000  0.5000000000000000  0.2515850400000000   0.7484149600000001  0.2515850400000000  0.5000000000000000   0.2484149600000000  0.2484149600000000  0.0000000000000000   0.7484149600000001  0.5000000000000000  0.7484149600000001   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2484149600000000  0.0000000000000000  0.7515850400000000   0.0000000000000000  0.7515850400000000  0.7515850400000000   0.2515850400000000  0.5000000000000000  0.7484149600000001   0.0000000000000000  0.7515850400000000  0.2484149600000000   0.5000000000000000  0.7484149600000001  0.7484149600000001   0.7515850400000000  0.2484149600000000  0.0000000000000000   0.7515850400000000  0.7515850400000000  0.0000000000000000   0.0000000000000000  0.2484149600000000  0.7515850400000000   0.7515850400000000  0.0000000000000000  0.7515850400000000   0.2484149600000000  0.7515850400000000  0.0000000000000000   0.7484149600000001  0.7484149600000001  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7596930700000000   0.0000000000000000  0.0000000000000000  0.2403069300000000   0.0000000000000000  0.7596930700000000  0.0000000000000000   0.2403069300000000  0.0000000000000000  0.0000000000000000   0.7596930700000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2403069300000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2596930700000000   0.5000000000000000  0.5000000000000000  0.7403069300000000   0.5000000000000000  0.2596930700000000  0.5000000000000000   0.7403069300000000  0.5000000000000000  0.5000000000000000   0.2596930700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7403069300000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 348.358400     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