# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d95e4d0-ae8f-44da-b7bf-2851bd9b3597/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 Tl2PtCl6 / Fm-3m (225) / materials id 27834](https://mdr.nims.go.jp/datasets/8b7bda97-5d6e-46cd-864b-0396dfa67dd8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Pt Tl Cl   1.0     9.6589383299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6589383299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6589383299999998 Pt Tl Cl   4   8  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2393146400000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7606853600000000   0.5000000000000000  0.5000000000000000  0.2393146400000000   0.5000000000000000  0.2606853600000000  0.0000000000000000   0.5000000000000000  0.2393146400000000  0.5000000000000000   0.7606853600000000  0.5000000000000000  0.5000000000000000   0.2393146400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2606853600000000   0.5000000000000000  0.0000000000000000  0.7393146400000000   0.5000000000000000  0.7606853600000000  0.5000000000000000   0.5000000000000000  0.7393146400000000  0.0000000000000000   0.7606853600000000  0.0000000000000000  0.0000000000000000   0.7393146400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2606853600000000   0.0000000000000000  0.5000000000000000  0.7393146400000000   0.0000000000000000  0.2606853600000000  0.5000000000000000   0.0000000000000000  0.2393146400000000  0.0000000000000000   0.2606853600000000  0.5000000000000000  0.0000000000000000   0.7393146400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7606853600000000   0.0000000000000000  0.0000000000000000  0.2393146400000000   0.0000000000000000  0.7606853600000000  0.0000000000000000   0.0000000000000000  0.7393146400000000  0.5000000000000000   0.2606853600000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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