# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53dfb57c-23f9-48ff-8008-e3fd817e6ac4/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 Zr6FeCl14 / Cmce (64) / materials id 28903](https://mdr.nims.go.jp/datasets/266a12b7-cf0e-4d52-a593-5bf318c4d20a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  24</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/POSCAR-unitcell Cl Fe Zr   1.0    14.3880004499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8019861600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7100033499999991 Cl Fe Zr  56   4  24Direct   0.8770299700000000  0.7573435300000000  0.4925842400000000   0.2500000000000000  0.6548364700000000  0.7500000000000000   0.2497663200000000  0.5000000000000000  0.5000000000000000   0.2502336800000000  0.5000000000000000  0.0000000000000000   0.7502336800000000  0.5000000000000000  0.5000000000000000   0.7497663200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1578517500000000  0.7585851400000000   0.0000000000000000  0.3421482500000000  0.2585851400000000   0.0000000000000000  0.6578517500000001  0.7414148600000000   0.0000000000000000  0.8421482499999999  0.2414148600000000   0.7500000000000000  0.6548364700000000  0.7500000000000000   0.7500000000000000  0.3451635300000000  0.2500000000000000   0.6229119800000000  0.4138291800000000  0.7482283100000000   0.8770880200000000  0.5861708200000000  0.2482283100000000   0.8770299700000000  0.7426564700000000  0.9925842400000000   0.6229119800000000  0.5861708200000000  0.2517716900000000   0.3770880200000000  0.5861708200000000  0.2517716900000000   0.1229119800000000  0.4138291800000000  0.7517716900000000   0.1229119800000000  0.5861708200000000  0.2482283100000000   0.3770880200000000  0.4138291800000000  0.7482283100000000   0.1229700300000000  0.7426564700000000  0.9925842400000000   0.8770880200000000  0.4138291800000000  0.7517716900000000   0.8770299700000000  0.2426564700000000  0.5074157600000000   0.1229700300000000  0.2573435300000000  0.0074157600000000   0.8770299700000000  0.2573435300000000  0.0074157600000000   0.1229700300000000  0.2426564700000000  0.5074157600000000   0.1229700300000000  0.7573435300000000  0.4925842400000000   0.2500000000000000  0.3451635300000000  0.2500000000000000   0.3770299700000000  0.2573435300000000  0.4925842400000000   0.7500000000000000  0.1548364700000000  0.7500000000000000   0.7497663200000000  0.0000000000000000  0.5000000000000000   0.7502336800000000  0.0000000000000000  0.0000000000000000   0.2502336800000000  0.0000000000000000  0.5000000000000000   0.2497663200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6578517500000001  0.7585851400000000   0.5000000000000000  0.8421482499999999  0.2585851400000000   0.5000000000000000  0.1578517500000000  0.7414148600000000   0.5000000000000000  0.3421482500000000  0.2414148600000000   0.2500000000000000  0.1548364700000000  0.7500000000000000   0.2500000000000000  0.8451635300000000  0.2500000000000000   0.1229119800000000  0.9138291800000000  0.7482283100000000   0.3770880200000000  0.0861708200000000  0.2482283100000000   0.3770299700000000  0.2426564700000000  0.9925842400000000   0.1229119800000000  0.0861708200000000  0.2517716900000000   0.8770880200000000  0.0861708200000000  0.2517716900000000   0.6229119800000000  0.9138291800000000  0.7517716900000000   0.6229119800000000  0.0861708200000000  0.2482283100000000   0.8770880200000000  0.9138291800000000  0.7482283100000000   0.6229700300000001  0.2426564700000000  0.9925842400000000   0.3770880200000000  0.9138291800000000  0.7517716900000000   0.3770299700000000  0.7426564700000000  0.5074157600000000   0.6229700300000001  0.7573435300000000  0.0074157600000000   0.3770299700000000  0.7573435300000000  0.0074157600000000   0.6229700300000001  0.7426564700000000  0.5074157600000000   0.6229700300000001  0.2573435300000000  0.4925842400000000   0.7500000000000000  0.8451635300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3791736400000000  0.5733264000000000  0.6196916400000000   0.0000000000000000  0.1541363000000000  0.3868426700000000   0.0000000000000000  0.8458637000000000  0.6131573299999999   0.0000000000000000  0.6541363000000000  0.1131573300000000   0.1208263600000000  0.4266736000000000  0.1196916400000000   0.0000000000000000  0.3458637000000000  0.8868426700000001   0.3791736400000000  0.4266736000000000  0.3803083600000000   0.1208263600000000  0.5733264000000000  0.8803083600000000   0.8791736400000000  0.5733264000000000  0.8803083600000000   0.6208263600000000  0.4266736000000000  0.3803083600000000   0.6208263600000000  0.5733264000000000  0.6196916400000000   0.8791736400000000  0.4266736000000000  0.1196916400000000   0.8791736400000000  0.0733264000000000  0.6196916400000000   0.5000000000000000  0.6541363000000000  0.3868426700000000   0.5000000000000000  0.3458637000000000  0.6131573299999999   0.5000000000000000  0.1541363000000000  0.1131573300000000   0.6208263600000000  0.9266736000000000  0.1196916400000000   0.5000000000000000  0.8458637000000000  0.8868426700000001   0.8791736400000000  0.9266736000000000  0.3803083600000000   0.6208263600000000  0.0733264000000000  0.8803083600000000   0.3791736400000000  0.0733264000000000  0.8803083600000000   0.1208263600000000  0.9266736000000000  0.3803083600000000   0.1208263600000000  0.0733264000000000  0.6196916400000000   0.3791736400000000  0.9266736000000000  0.1196916400000000vasp-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     1     2     2 0.000 0.000 0.000