# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95096734-775c-426b-82bb-7402abd407d4/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 4160](https://mdr.nims.go.jp/datasets/1daaed3e-d763-4141-a671-dadfd17ab931)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <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 = 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 P Se Tl   1.0     8.9569533799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7952173699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2565989299999991 P Se Tl   4  16  12Direct   0.7816335400000000  0.7500000000000000  0.5295800500000001   0.2816335400000000  0.7500000000000000  0.9704199500000000   0.7183664599999999  0.2500000000000000  0.0295800500000000   0.2183664600000000  0.2500000000000000  0.4704199500000000   0.3439162600000000  0.4189829000000000  0.5331791000000000   0.8439162600000000  0.0810171000000000  0.9668209000000000   0.1560837400000000  0.5810171000000000  0.0331791000000000   0.6560837400000000  0.9189829000000000  0.4668209000000000   0.6560837400000000  0.5810171000000000  0.4668209000000000   0.1560837400000000  0.9189829000000000  0.0331791000000000   0.8439162600000000  0.4189829000000000  0.9668209000000000   0.3439162600000000  0.0810171000000000  0.5331791000000000   0.1930016800000000  0.2500000000000000  0.2297465300000000   0.6930016800000001  0.2500000000000000  0.2702534700000000   0.3069983200000000  0.7500000000000000  0.7297465300000000   0.8069983199999999  0.7500000000000000  0.7702534700000000   0.4899560300000000  0.2500000000000000  0.9343710300000000   0.9899560300000000  0.2500000000000000  0.5656289700000000   0.0100439700000000  0.7500000000000000  0.4343710300000000   0.5100439700000000  0.7500000000000000  0.0656289700000000   0.4394237300000000  0.4531096300000000  0.1934334600000000   0.9394237300000000  0.0468903700000000  0.3065665400000000   0.0605762700000000  0.5468903700000001  0.6934334600000001   0.5605762700000000  0.9531096300000000  0.8065665399999999   0.5605762700000000  0.5468903700000001  0.8065665399999999   0.0605762700000000  0.9531096300000000  0.6934334600000001   0.9394237300000000  0.4531096300000000  0.3065665400000000   0.4394237300000000  0.0468903700000000  0.1934334600000000   0.8918544000000000  0.7500000000000000  0.1142704100000000   0.3918544000000000  0.7500000000000000  0.3857295900000000   0.6081456000000001  0.2500000000000000  0.6142704100000000   0.1081456000000000  0.2500000000000000  0.8857295900000000vasp-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