# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e1b30c37-dd0a-4f7d-8994-8d9a068d9bcb/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 TlSbSe2 / P2_1/m (11) / materials id 567318](https://mdr.nims.go.jp/datasets/095405be-5fdc-4b64-b67c-2061513d8049)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 = 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 Tl Sb Se   1.0     8.9713560599999997    0.0000000000000000    0.0014312000000000     0.0000000000000000    4.0877451400000000    0.0000000000000000    -4.1841655199999996    0.0000000000000000   11.7112455000000004 Tl Sb Se   4   4   8Direct   0.3167084100000000  0.7500000000000000  0.8611224600000000   0.9464255600000000  0.7500000000000000  0.6413967800000000   0.6832915900000001  0.2500000000000000  0.1388775400000000   0.0535744400000000  0.2500000000000000  0.3586032200000000   0.8156891100000000  0.7500000000000000  0.8841443800000000   0.1843108900000000  0.2500000000000000  0.1158556200000000   0.4231090000000000  0.7500000000000000  0.6159617399999999   0.5768910000000000  0.2500000000000000  0.3840382600000000   0.9379253300000000  0.7500000000000000  0.1065380200000000   0.6545281400000000  0.2500000000000000  0.6073455100000000   0.3454718600000000  0.7500000000000000  0.3926544900000000   0.2056516500000000  0.2500000000000000  0.6114111200000000   0.6030667000000001  0.2500000000000000  0.8788221899999999   0.7943483500000000  0.7500000000000000  0.3885888800000000   0.0620746700000000  0.2500000000000000  0.8934619800000000   0.3969333000000000  0.7500000000000000  0.1211778100000000vasp-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     5     2 0.000 0.000 0.000