# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed382203-5f97-4e78-810d-cefd16034ebe/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 Tl3In2Se5 / Aem2 (39) / materials id 686102](https://mdr.nims.go.jp/datasets/d286467d-f350-4281-9b94-4a2504bac485)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 In Se   1.0    56.1356978299999980   -0.0000001100000000    0.0000000000000000     0.0000000100000000   11.2526819499999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8307623499999996 Tl In Se  48  32  80Direct   0.8001358400000000  0.4999363000000000  0.2497819200000000   0.9000638500000000  0.4999869600000000  0.7498699799999999   0.8001358400000000  0.5000637000000000  0.7497819200000000   0.0000000000000000  0.5000000000000000  0.2499466900000000   0.9000638500000000  0.5000130400000000  0.2498699800000000   0.0999361500000000  0.5000130400000000  0.7498699799999999   0.0000000000000000  0.5000000000000000  0.7499466900000000   0.0999361500000000  0.4999869600000000  0.2498699800000000   0.1998641600000000  0.5000637000000000  0.2497819200000000   0.3497039500000000  0.7500000000000000  0.2511483800000000   0.2998179200000000  0.4996801300000000  0.7503652600000000   0.1998641600000000  0.4999363000000000  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0.5082801300000002   0.6501808900000000  0.9305138600000000  0.4928615800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1     2     3 0.000 0.000 0.000