# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7d2267d-3aee-4f6d-8620-0fec58e679db/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 TlGeS2 / Pnma (62) / materials id 3075](https://mdr.nims.go.jp/datasets/3a103727-225d-47b5-8bb6-49261f39714f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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 = 403.382200     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 Ge Tl   1.0     8.8036152399999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5834350199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8205525100000006 S Ge Tl  16   8   8Direct   0.6535082300000000  0.0060664200000000  0.3456676700000000   0.1535082300000000  0.0060664200000000  0.1543323300000000   0.8464917700000000  0.5060664200000000  0.8456676700000000   0.6535082300000000  0.4939335800000000  0.3456676700000000   0.3464917700000000  0.9939335800000000  0.6543323300000000   0.8464917700000000  0.9939335800000000  0.8456676700000000   0.1535082300000000  0.4939335800000000  0.1543323300000000   0.3464917700000000  0.5060664200000000  0.6543323300000000   0.0053927500000000  0.7500000000000000  0.4174661200000000   0.9946072500000001  0.2500000000000000  0.5825338799999999   0.5053927499999999  0.7500000000000000  0.0825338800000000   0.8251314900000000  0.2500000000000000  0.0830802200000000   0.6748685100000000  0.7500000000000000  0.5830802200000000   0.3251314900000000  0.2500000000000000  0.4169197800000000   0.1748685100000000  0.7500000000000000  0.9169197800000000   0.4946072500000000  0.2500000000000000  0.9174661200000001   0.0853908900000000  0.2500000000000000  0.0381603800000000   0.7397938300000000  0.2500000000000000  0.9312347500000000   0.2602061700000000  0.7500000000000000  0.0687652500000000   0.2397938300000000  0.2500000000000000  0.5687652500000000   0.7602061700000000  0.7500000000000000  0.4312347500000000   0.5853908900000000  0.2500000000000000  0.4618396200000000   0.4146091100000000  0.7500000000000000  0.5381603800000000   0.9146091100000000  0.7500000000000000  0.9618396200000000   0.8615561700000001  0.7500000000000000  0.1863324700000000   0.1384438300000000  0.2500000000000000  0.8136675300000000   0.3615561700000000  0.7500000000000000  0.3136675300000000   0.6384438299999999  0.2500000000000000  0.6863324700000000   0.5211068400000001  0.7500000000000000  0.8635742100000000   0.4788931600000000  0.2500000000000000  0.1364257900000000   0.0211068400000000  0.7500000000000000  0.6364257900000000   0.9788931600000000  0.2500000000000000  0.3635742100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     3     1 0.000 0.000 0.000