# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ca693e63-7ae1-4b1f-9cbc-1fe1544f08c0/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 La5TlS8 / I-4 (82) / materials id 35714](https://mdr.nims.go.jp/datasets/2a16fb7f-0af3-4d95-bc5c-b3696a595d68)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   4</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La S Tl   1.0     8.7209242200000006   -0.0000000100000000    0.0000000000000000     0.0000000100000000    8.7209242200000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6026288599999994 La S Tl  10  16   2Direct   0.8671165800000000  0.7492399000000001  0.3687186500000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2507601000000000  0.8671165800000000  0.6312813500000001   0.1328834200000000  0.2507601000000000  0.3687186500000000   0.2492399000000000  0.6328834200000000  0.1312813500000000   0.3671165800000000  0.2492399000000000  0.8687186500000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7507601000000000  0.3671165800000000  0.1312813500000000   0.6328834200000000  0.7507601000000000  0.8687186500000000   0.7492399000000001  0.1328834200000000  0.6312813500000001   0.0778106600000000  0.1804729400000000  0.6887159500000000   0.3394288800000000  0.9209134999999999  0.9514949300000000   0.0790865000000000  0.3394288800000000  0.0485050700000000   0.1605711200000000  0.5790865000000001  0.4514949300000000   0.1804729400000000  0.9221893400000000  0.3112840500000000   0.9221893400000000  0.8195270600000000  0.6887159500000000   0.3195270600000000  0.5778106599999999  0.8112840500000000   0.4209135000000000  0.1605711200000000  0.5485050700000000   0.5778106599999999  0.6804729400000000  0.1887159500000000   0.8394288800000000  0.4209135000000000  0.4514949300000000   0.5790865000000001  0.8394288800000000  0.5485050700000000   0.6605711200000000  0.0790865000000000  0.9514949300000000   0.6804729400000000  0.4221893400000000  0.8112840500000000   0.4221893400000000  0.3195270600000000  0.1887159500000000   0.8195270600000000  0.0778106600000000  0.3112840500000000   0.9209134999999999  0.6605711200000000  0.0485050700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000