# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f60c41c3-e563-45ab-b0a4-8ff5739e6722/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 Tl2TeBr6 / P4/mnc (128) / materials id 31076](https://mdr.nims.go.jp/datasets/623391fd-9a91-4f40-920b-8f6e5cd69216)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 = 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 Te Tl   1.0     7.2093875199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2093875199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9820404499999995 Br Te Tl  12   2   4Direct   0.1847431300000000  0.2980854200000000  0.5000000000000000   0.8152568700000000  0.7019145800000000  0.5000000000000000   0.7980854200000000  0.6847431300000000  0.0000000000000000   0.2980854200000000  0.8152568700000000  0.5000000000000000   0.7019145800000000  0.1847431300000000  0.5000000000000000   0.3152568700000000  0.7980854200000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2470418200000000   0.5000000000000000  0.5000000000000000  0.2529581800000000   0.0000000000000000  0.0000000000000000  0.7529581800000000   0.5000000000000000  0.5000000000000000  0.7470418200000000   0.2019145800000000  0.3152568700000000  0.0000000000000000   0.6847431300000000  0.2019145800000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-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     3     3     2 0.000 0.000 0.000