# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f0a6a8b-9445-4ba4-b618-f9e5fc7c8c1d/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 TlGeI3 / Pnma (62) / materials id 29288](https://mdr.nims.go.jp/datasets/909398e7-8c07-490e-a9c8-07b01f5fb2ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 = 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 Ge I Tl   1.0     9.9532111099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3260734300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.1133681899999992 Ge I Tl   4  12   4Direct   0.1630905700000000  0.7500000000000000  0.5571997100000000   0.8369094300000000  0.2500000000000000  0.4428002900000000   0.6630905700000000  0.7500000000000000  0.9428002900000000   0.3369094300000000  0.2500000000000000  0.0571997100000000   0.4777078000000000  0.2500000000000000  0.8866685000000000   0.5222922000000000  0.7500000000000000  0.1133315000000000   0.9777078000000000  0.2500000000000000  0.6133314999999999   0.0222922000000000  0.7500000000000000  0.3866685000000000   0.3386997400000000  0.2500000000000000  0.4915538100000000   0.6613002600000000  0.7500000000000000  0.5084461900000000   0.8386997400000000  0.2500000000000000  0.0084461900000000   0.1613002600000000  0.7500000000000000  0.9915538100000000   0.2051497500000000  0.2500000000000000  0.2145127700000000   0.7948502500000000  0.7500000000000000  0.7854872300000000   0.7051497500000000  0.2500000000000000  0.2854872300000000   0.2948502500000000  0.7500000000000000  0.7145127700000000   0.4339845600000000  0.7500000000000000  0.3266979700000000   0.5660154399999999  0.2500000000000000  0.6733020300000000   0.9339845600000000  0.7500000000000000  0.1733020300000000   0.0660154400000000  0.2500000000000000  0.8266979700000000vasp-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     4     1 0.000 0.000 0.000