# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b7a2f47-f1f4-4f66-8258-88b6dc62616a/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 Tl2Te3 / Cc (9) / materials id 680731](https://mdr.nims.go.jp/datasets/8915b04d-bd18-4d0b-8c75-cd090b8e8476)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Tl Te   1.0    11.6303046600000002    0.0000000000000000    0.1433758500000000     0.0000000000000000    6.7157506800000002    0.0000000000000000    -5.3824411699999999    0.0000000000000000    8.4099514200000005 Tl Te   8  12Direct   0.3389959100000000  0.9177639800000000  0.6946870600000000   0.2647593500000000  0.5050563800000001  0.9539893699999999   0.2647593500000000  0.4949436200000000  0.4539893700000000   0.3389959100000000  0.0822360200000000  0.1946870600000000   0.8389959100000000  0.4177639800000000  0.6946870600000000   0.7647593500000001  0.0050563800000000  0.9539893699999999   0.7647593500000001  0.9949436200000000  0.4539893700000000   0.8389959100000000  0.5822360200000001  0.1946870600000000   0.5309166900000000  0.2621285800000000  0.9783928000000000   0.0926856600000000  0.9524157000000000  0.2667167300000000   0.0476423700000000  0.6581209200000000  0.5952140400000000   0.0309166900000000  0.2378714200000000  0.4783928000000000   0.5926856600000000  0.5475843000000000  0.7667167300000000   0.0476423700000000  0.3418790800000000  0.0952140400000000   0.0309166900000000  0.7621285799999999  0.9783928000000000   0.5926856600000000  0.4524157000000000  0.2667167300000000   0.5476423699999999  0.1581209200000000  0.5952140400000000   0.5309166900000000  0.7378714200000001  0.4783928000000000   0.0926856600000000  0.0475843000000000  0.7667167300000000   0.5476423699999999  0.8418790800000000  0.0952140400000000vasp-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     3     2 0.000 0.000 0.000