# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/250d33f5-c00c-45c4-8aa0-98b341348243/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 Tl2Au4S3 / Pmmn (59) / materials id 29898](https://mdr.nims.go.jp/datasets/14cfa2c2-3548-42d0-ae6b-dfc97fb721c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  24</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 = 336.295700     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 S Au Tl   1.0     7.4388665500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7735151499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7044691399999996 S Au Tl   6   8   4Direct   0.5000000000000000  0.5000000000000000  0.1667247300000000   0.5000000000000000  0.1844012800000000  0.7513271600000000   0.5000000000000000  0.8155987200000000  0.7513271600000000   0.0000000000000000  0.6844012800000000  0.2486728400000000   0.0000000000000000  0.0000000000000000  0.8332752700000000   0.0000000000000000  0.3155987200000000  0.2486728400000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.1630264000000000  0.5607738300000000   0.5000000000000000  0.3369736000000000  0.4392261700000000   0.0000000000000000  0.8369736000000000  0.5607738300000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.6630264000000000  0.4392261700000000   0.7779079799999999  0.5000000000000000  0.7254245500000001   0.2220920200000000  0.5000000000000000  0.7254245500000001   0.7220920200000001  0.0000000000000000  0.2745754500000000   0.2779079800000000  0.0000000000000000  0.2745754500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     4 0.000 0.000 0.000