# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7122a09-17c3-4859-9b1e-1e9df1f303bd/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 Tl2SnS3 / C2/m (12) / materials id 542623](https://mdr.nims.go.jp/datasets/75f5c929-018d-4553-bd58-8fa7c265c588)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 = 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 Sn Tl   1.0    22.6236187899999983    0.0000000000000000    0.1689959500000000     0.0000000000000000    3.8323737599999999    0.0000000000000000    -0.3759890100000000    0.0000000000000000    7.2737145099999996 S Sn Tl  12   4   8Direct   0.4139522500000000  0.5000000000000000  0.4952056400000000   0.0860477500000000  0.0000000000000000  0.5047943600000000   0.4111569800000000  0.5000000000000000  0.9782304200000000   0.0888430200000000  0.0000000000000000  0.0217695800000000   0.2801506200000000  0.0000000000000000  0.2294003800000000   0.2198493800000000  0.5000000000000000  0.7705996200000000   0.9139522500000000  0.0000000000000000  0.4952056400000000   0.5860477500000000  0.5000000000000000  0.5047943600000000   0.9111569800000000  0.0000000000000000  0.9782304200000000   0.5888430200000000  0.5000000000000000  0.0217695800000000   0.7801506200000000  0.5000000000000000  0.2294003800000000   0.7198493800000000  0.0000000000000000  0.7705996200000000   0.3484261000000000  0.5000000000000000  0.2307176000000000   0.1515739000000000  0.0000000000000000  0.7692824000000000   0.8484261000000000  0.0000000000000000  0.2307176000000000   0.6515739000000000  0.5000000000000000  0.7692824000000000   0.1601282400000000  0.5000000000000000  0.2752310400000000   0.3398717600000000  0.0000000000000000  0.7247689600000000   0.4907335100000000  0.0000000000000000  0.2469588100000000   0.0092664900000000  0.5000000000000000  0.7530411900000000   0.6601282399999999  0.0000000000000000  0.2752310400000000   0.8398717600000000  0.5000000000000000  0.7247689600000000   0.9907335100000000  0.5000000000000000  0.2469588100000000   0.5092664900000000  0.0000000000000000  0.7530411900000000vasp-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     1     5     3 0.000 0.000 0.000