# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63d29bf1-3ac8-4693-ad6f-83737619dbf6/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 TlPS3 / Immm (71) / materials id 8249](https://mdr.nims.go.jp/datasets/a633c8a1-aa55-4738-9697-10ed8744ba30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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 P S Tl   1.0     6.7906034399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7024497399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9217743699999996 P S Tl   4  12   4Direct   0.5000000000000000  0.5000000000000000  0.1643140700000000   0.5000000000000000  0.5000000000000000  0.8356859300000000   0.0000000000000000  0.0000000000000000  0.6643140700000000   0.0000000000000000  0.0000000000000000  0.3356859300000000   0.2523280400000000  0.5000000000000000  0.2817353100000000   0.2523280400000000  0.5000000000000000  0.7182646900000000   0.5000000000000000  0.7027333099999999  0.0000000000000000   0.5000000000000000  0.2972666900000000  0.0000000000000000   0.7476719600000000  0.5000000000000000  0.7182646900000000   0.7476719600000000  0.5000000000000000  0.2817353100000000   0.7523280400000000  0.0000000000000000  0.7817353100000000   0.7523280400000000  0.0000000000000000  0.2182646900000000   0.0000000000000000  0.2027333100000000  0.5000000000000000   0.0000000000000000  0.7972666900000001  0.5000000000000000   0.2476719600000000  0.0000000000000000  0.2182646900000000   0.2476719600000000  0.0000000000000000  0.7817353100000000   0.0000000000000000  0.7364316600000000  0.0000000000000000   0.0000000000000000  0.2635683400000000  0.0000000000000000   0.5000000000000000  0.2364316600000000  0.5000000000000000   0.5000000000000000  0.7635683400000000  0.5000000000000000vasp-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     2 0.000 0.000 0.000