# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae4a9712-ebf7-41b6-9f56-976f67fbd4a1/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 Ba(AgTe)2 / Pnma (62) / materials id 18501](https://mdr.nims.go.jp/datasets/a692b7ef-f7e7-4fdf-8877-5ff3d99d43b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Ag Te Ba   1.0    10.7612007300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.5886997799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6425530199999994 Ag Te Ba   8   8   4Direct   0.0616319200000000  0.2500000000000000  0.4545932100000000   0.9383680800000000  0.7500000000000000  0.5454067899999999   0.4383680800000000  0.7500000000000000  0.9545932100000000   0.5616319200000000  0.2500000000000000  0.0454067900000000   0.9395743000000000  0.7500000000000000  0.0888943700000000   0.0604257000000000  0.2500000000000000  0.9111056300000000   0.4395743000000000  0.7500000000000000  0.4111056300000000   0.5604257000000000  0.2500000000000000  0.5888943700000000   0.8190871600000000  0.2500000000000000  0.0187753300000000   0.1809128400000000  0.7500000000000000  0.9812246700000000   0.6809128400000000  0.7500000000000000  0.5187753300000000   0.3190871600000000  0.2500000000000000  0.4812246700000000   0.5285671500000000  0.7500000000000000  0.1866104100000000   0.4714328500000000  0.2500000000000000  0.8133895900000000   0.0285671500000000  0.7500000000000000  0.3133895900000000   0.9714328500000000  0.2500000000000000  0.6866104100000000   0.7409463100000000  0.7500000000000000  0.8083775900000000   0.2590536900000000  0.2500000000000000  0.1916224100000000   0.2409463100000000  0.7500000000000000  0.6916224100000000   0.7590536900000000  0.2500000000000000  0.3083775900000000vasp-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     4     2 0.000 0.000 0.000