# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef10126a-545e-4972-a652-218b573d86bb/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 Tl4HgBr6 / P4/mnc (128) / materials id 27293](https://mdr.nims.go.jp/datasets/c01f0af0-62fc-4ad9-ba72-b6c7254bb95b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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 = 308.168900     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 Br Hg Tl   1.0     8.6659402500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6659402500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8029227100000007 Br Hg Tl  12   2   8Direct   0.3575813000000000  0.1824802300000000  0.5000000000000000   0.6424187000000000  0.8175197700000000  0.5000000000000000   0.1824802300000000  0.6424187000000000  0.5000000000000000   0.8175197700000000  0.3575813000000000  0.5000000000000000   0.6824802300000000  0.8575813000000000  0.0000000000000000   0.1424187000000000  0.6824802300000000  0.0000000000000000   0.8575813000000000  0.3175197700000000  0.0000000000000000   0.3175197700000000  0.1424187000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7931270000000000   0.0000000000000000  0.0000000000000000  0.7068730000000000   0.0000000000000000  0.0000000000000000  0.2931270000000000   0.5000000000000000  0.5000000000000000  0.2068730000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3534691600000000  0.8534691599999999  0.7500000000000000   0.8534691599999999  0.6465308400000001  0.7500000000000000   0.8534691599999999  0.6465308400000001  0.2500000000000000   0.3534691600000000  0.8534691599999999  0.2500000000000000   0.6465308400000001  0.1465308400000000  0.2500000000000000   0.1465308400000000  0.3534691600000000  0.2500000000000000   0.6465308400000001  0.1465308400000000  0.7500000000000000   0.1465308400000000  0.3534691600000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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