# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f480ba52-ee16-45b0-b1a8-9d69eb71b3e5/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 ZrFeCl6 / P-31c (163) / materials id 28208](https://mdr.nims.go.jp/datasets/bc9682a7-3107-4b4d-a641-dd87bd4900a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 108</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  18</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  18</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 = 381.209400     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Fe Zr   1.0     5.8400415800000003    0.0000000000000000    0.0000000000000000    -2.9200207800000002    5.0576243600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4598514599999994 Cl Fe Zr  12   2   2Direct   0.9954279300000000  0.3080681700000000  0.8615611500000000   0.3126402500000000  0.0045720700000000  0.8615611500000000   0.6919318300000000  0.6873597499999999  0.8615611500000000   0.6919318300000000  0.0045720700000000  0.6384388500000000   0.6873597499999999  0.6919318300000000  0.3615611500000000   0.0045720700000000  0.3126402500000000  0.3615611500000000   0.3080681700000000  0.9954279300000000  0.3615611500000000   0.3080681700000000  0.3126402500000000  0.1384388500000000   0.6873597499999999  0.9954279300000000  0.1384388500000000   0.0045720700000000  0.6919318300000000  0.1384388500000000   0.3126402500000000  0.3080681700000000  0.6384388500000000   0.9954279300000000  0.6873597499999999  0.6384388500000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     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     4     4     1 0.000 0.000 0.000