# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8a328a7-3675-44ed-93de-701e007b37c6/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 Tl4CrI6 / Cccm (66) / materials id 23391](https://mdr.nims.go.jp/datasets/0815c8ed-3930-4b7c-b973-7b4da839d160)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 345.385300     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 Cr I Tl   1.0    12.3352554199999993   -0.0000000000000000    0.0000000000000000    -0.0000000000000000   12.3355335799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7199577799999997 Cr I Tl   4  24  16Direct   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.8196984100000000  0.9590625400000000  0.0000000000000000   0.1803015900000000  0.0409374600000000  0.0000000000000000   0.4590654100000000  0.8197026199999999  0.5000000000000000   0.5409345900000000  0.1802973800000000  0.5000000000000000   0.4590654100000000  0.1802973800000000  0.0000000000000000   0.5409345900000000  0.8197026199999999  0.0000000000000000   0.8196984100000000  0.0409374600000000  0.5000000000000000   0.1803015900000000  0.9590625400000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7230089000000000   0.2500000000000000  0.7500000000000000  0.7769911000000000   0.2500000000000000  0.2500000000000000  0.2769911000000000   0.2500000000000000  0.7500000000000000  0.2230089000000000   0.3196984100000000  0.4590625400000000  0.0000000000000000   0.6803015900000000  0.5409374600000000  0.0000000000000000   0.9590654100000000  0.3197026200000000  0.5000000000000000   0.0409345900000000  0.6802973800000001  0.5000000000000000   0.9590654100000000  0.6802973800000001  0.0000000000000000   0.0409345900000000  0.3197026200000000  0.0000000000000000   0.3196984100000000  0.5409374600000000  0.5000000000000000   0.6803015900000000  0.4590625400000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7230089000000000   0.7500000000000000  0.2500000000000000  0.7769911000000000   0.7500000000000000  0.7500000000000000  0.2769911000000000   0.7500000000000000  0.2500000000000000  0.2230089000000000   0.3614904000000000  0.0000000000000000  0.2500000000000000   0.6385096000000000  0.0000000000000000  0.2500000000000000   0.6385096000000000  0.0000000000000000  0.7500000000000000   0.3614904000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.6385149000000000  0.2500000000000000   0.5000000000000000  0.3614851000000000  0.2500000000000000   0.5000000000000000  0.3614851000000000  0.7500000000000000   0.5000000000000000  0.6385149000000000  0.7500000000000000   0.8614904000000000  0.5000000000000000  0.2500000000000000   0.1385096000000000  0.5000000000000000  0.2500000000000000   0.1385096000000000  0.5000000000000000  0.7500000000000000   0.8614904000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.1385149000000000  0.2500000000000000   0.0000000000000000  0.8614851000000000  0.2500000000000000   0.0000000000000000  0.8614851000000000  0.7500000000000000   0.0000000000000000  0.1385149000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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     1     2 0.000 0.000 0.000