# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba33383d-74d7-49af-b16f-589cf8c3f76a/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 Tl5Se2I / I4/mcm (140) / materials id 23488](https://mdr.nims.go.jp/datasets/0c8927c3-b55e-48ba-8d96-075e78f20031)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  80</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 Se I Tl   1.0     8.5413441199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5413441199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4613863699999996 Se I Tl   8   4  20Direct   0.6607085300000000  0.1607085300000000  0.0000000000000000   0.1607085300000000  0.3392914700000000  0.0000000000000000   0.8392914700000000  0.6607085300000000  0.0000000000000000   0.3392914700000000  0.8392914700000000  0.0000000000000000   0.1607085300000000  0.6607085300000000  0.5000000000000000   0.6607085300000000  0.8392914700000000  0.5000000000000000   0.3392914700000000  0.1607085300000000  0.5000000000000000   0.8392914700000000  0.3392914700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.3568158500000000  0.1431841500000000  0.8592804800000000   0.8568158500000000  0.3568158500000000  0.8592804800000000   0.1431841500000000  0.6431841500000000  0.8592804800000000   0.6431841500000000  0.1431841500000000  0.6407195200000000   0.6431841500000000  0.8568158500000000  0.8592804800000000   0.1431841500000000  0.3568158500000000  0.6407195200000000   0.8568158500000000  0.6431841500000000  0.6407195200000000   0.3568158500000000  0.8568158500000000  0.6407195200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8568158500000000  0.6431841500000000  0.3592804800000000   0.3568158500000000  0.8568158500000000  0.3592804800000000   0.6431841500000000  0.1431841500000000  0.3592804800000000   0.1431841500000000  0.6431841500000000  0.1407195200000000   0.1431841500000000  0.3568158500000000  0.3592804800000000   0.6431841500000000  0.8568158500000000  0.1407195200000000   0.3568158500000000  0.1431841500000000  0.1407195200000000   0.8568158500000000  0.3568158500000000  0.1407195200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     1 0.000 0.000 0.000