# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20607d7b-01c8-4e0a-82d1-e1bfba450462/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 Tl3BSe3 / P2_1/m (11) / materials id 28490](https://mdr.nims.go.jp/datasets/fa1357b8-8942-4a5f-aae8-b096fa43fba6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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 = 414.198200     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 B Se Tl   1.0     5.4863821200000000    0.0000000000000000    0.0259999600000000     0.0000000000000000   10.2177628299999999    0.0000000000000000    -0.8203678900000000    0.0000000000000000    6.6463828899999999 B Se Tl   2   6   6Direct   0.3889806900000000  0.7500000000000000  0.2611942200000000   0.6110193100000000  0.2500000000000000  0.7388057800000001   0.7563641700000000  0.4166353200000000  0.8365837100000000   0.2436358300000000  0.9166353200000000  0.1634162900000000   0.2436358300000000  0.5833646800000001  0.1634162900000000   0.7563641700000000  0.0833646800000000  0.8365837100000000   0.3195196300000000  0.2500000000000000  0.5390843900000000   0.6804803699999999  0.7500000000000000  0.4609156100000000   0.2673625600000000  0.9473135900000000  0.6632577100000000   0.7326374400000000  0.4473135900000000  0.3367422900000000   0.7326374400000000  0.0526864100000000  0.3367422900000000   0.2673625600000000  0.5526864100000000  0.6632577100000000   0.8016525100000000  0.7500000000000000  0.9858429399999999   0.1983474900000000  0.2500000000000000  0.0141570600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2     3 0.000 0.000 0.000