# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c16f004-b931-423e-8874-3985680091ac/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 TlAgI2 / I4/mcm (140) / materials id 27801](https://mdr.nims.go.jp/datasets/07cd591f-3884-44a1-bbd9-36a09b882493)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 Tl Ag I   1.0     8.1786472299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1786472299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5619006899999999 Tl Ag I   4   4   8Direct   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.6814889800000000  0.1814889800000000  0.5000000000000000   0.8185110200000000  0.6814889800000000  0.5000000000000000   0.6814889800000000  0.8185110200000000  0.0000000000000000   0.8185110200000000  0.3185110200000000  0.0000000000000000   0.1814889800000000  0.6814889800000000  0.0000000000000000   0.3185110200000000  0.1814889800000000  0.0000000000000000   0.1814889800000000  0.3185110200000000  0.5000000000000000   0.3185110200000000  0.8185110200000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3 0.000 0.000 0.000