# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8751f9e-1ecd-4db4-83ac-c6a4f8a34172/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 Tl3PSe4 / Pnma (62) / materials id 614491](https://mdr.nims.go.jp/datasets/48a708fd-d8fe-4b2f-b4cf-1e5357aed639)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 = 331.552000     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 P Se   1.0     8.9572202399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7948830800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2568713999999996 Tl P Se  12   4  16Direct   0.0605591200000000  0.9531137500000000  0.6934480599999999   0.5605591200000000  0.9531137500000000  0.8065519400000000   0.6080296800000000  0.2500000000000000  0.6142757200000000   0.3919703200000000  0.7500000000000000  0.3857242800000000   0.1080296800000000  0.2500000000000000  0.8857242800000000   0.4394408800000000  0.4531137500000000  0.1934480600000000   0.4394408800000000  0.0468862500000000  0.1934480600000000   0.9394408800000000  0.0468862500000000  0.3065519400000000   0.5605591200000000  0.5468862500000000  0.8065519400000000   0.9394408800000000  0.4531137500000000  0.3065519400000000   0.8919703200000000  0.7500000000000000  0.1142757200000000   0.0605591200000000  0.5468862500000000  0.6934480599999999   0.2816848000000000  0.7500000000000000  0.9703917000000000   0.7816848000000001  0.7500000000000000  0.5296083000000000   0.2183152000000000  0.2500000000000000  0.4703917000000000   0.7183151999999999  0.2500000000000000  0.0296083000000000   0.3438475400000000  0.0810051900000000  0.5331695200000000   0.1561524600000000  0.9189948100000001  0.0331695200000000   0.9899067900000000  0.2500000000000000  0.5655855300000000   0.0100932100000000  0.7500000000000000  0.4344144700000000   0.1930147500000000  0.2500000000000000  0.2297155500000000   0.8438475400000001  0.0810051900000000  0.9668304800000000   0.6561524599999999  0.9189948100000001  0.4668304800000000   0.3069852500000000  0.7500000000000000  0.7297155500000000   0.8069852500000000  0.7500000000000000  0.7702844500000000   0.6930147500000000  0.2500000000000000  0.2702844500000000   0.8438475400000001  0.4189948100000000  0.9668304800000000   0.6561524599999999  0.5810051899999999  0.4668304800000000   0.4899067900000000  0.2500000000000000  0.9344144700000000   0.1561524600000000  0.5810051899999999  0.0331695200000000   0.3438475400000000  0.4189948100000000  0.5331695200000000   0.5100932100000000  0.7500000000000000  0.0655855300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2 0.000 0.000 0.000