# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31b0e10f-b45e-4bdd-8e06-308d2b9c0979/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 Ba2Ge2Te5 / Pna2_1 (33) / materials id 17885](https://mdr.nims.go.jp/datasets/fd7ca48a-9a60-4128-9e0d-120649291757)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  80</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</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 = 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 Te Ba   1.0    13.2275598700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0836522700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9690683100000008 Ge Te Ba   8  20   8Direct   0.0241388700000000  0.1753120400000000  0.7311293700000000   0.9758611300000000  0.8246879600000000  0.2311293700000000   0.5241388700000000  0.3246879600000000  0.7311293700000000   0.4758611300000000  0.6753120400000000  0.2311293700000000   0.9354863000000000  0.0213123200000000  0.5641083900000000   0.0645137000000000  0.9786876799999999  0.0641083900000000   0.4354863000000000  0.4786876800000000  0.5641083900000000   0.5645137000000000  0.5213123200000001  0.0641083900000000   0.9210617100000000  0.2004402700000000  0.3620549600000000   0.0789382900000000  0.7995597300000000  0.8620549600000000   0.4210617100000000  0.2995597300000000  0.3620549600000000   0.5789382900000000  0.7004402700000000  0.8620549600000000   0.9432946700000000  0.1833739400000000  0.9725196900000000   0.0567053300000000  0.8166260599999999  0.4725196900000000   0.4432946700000000  0.3166260600000000  0.9725196900000000   0.5567053300000000  0.6833739400000001  0.4725196900000000   0.7835664500000000  0.8725936000000000  0.6583599500000000   0.2164335500000000  0.1274064000000000  0.1583599500000000   0.2835664500000000  0.6274063999999999  0.6583599500000000   0.7164335500000000  0.3725936000000000  0.1583599500000000   0.2208313800000000  0.1548650300000000  0.7029916400000000   0.7791686200000000  0.8451349700000000  0.2029916400000000   0.7208313800000000  0.3451349700000000  0.7029916400000000   0.2791686200000000  0.6548650300000001  0.2029916400000000   0.9948853500000000  0.4557267100000000  0.6801701900000000   0.0051146500000000  0.5442732900000000  0.1801701900000000   0.4948853500000000  0.0442732900000000  0.6801701900000000   0.5051146500000000  0.9557267100000000  0.1801701900000000   0.8345507500000000  0.6061229699999999  0.9200792100000000   0.1654492500000000  0.3938770300000000  0.4200792100000000   0.3345507500000000  0.8938770300000000  0.9200792100000000   0.6654492500000000  0.1061229700000000  0.4200792100000000   0.8199662000000000  0.5623198600000000  0.4360866100000000   0.1800338000000000  0.4376801400000000  0.9360866100000000   0.3199662000000000  0.9376801400000000  0.4360866100000000   0.6800338000000000  0.0623198600000000  0.9360866100000000vasp-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     1     2     2 0.000 0.000 0.000