# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/667e7c84-2874-4814-a622-2a207f3af711/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(ErTe2)2 / Pnma (62) / materials id 17928](https://mdr.nims.go.jp/datasets/6ce88987-c776-4155-ae75-c01ef6ae9a76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 243.335300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 243.335300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Te Ba Er   1.0    13.5568051900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3880003600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.9202574400000003 Te Ba Er  16   4   8Direct   0.4746625700000000  0.2500000000000000  0.2838064800000000   0.5253374300000000  0.7500000000000000  0.7161935200000000   0.9746625700000000  0.2500000000000000  0.2161935200000000   0.0253374300000000  0.7500000000000000  0.7838064800000000   0.3714470400000000  0.2500000000000000  0.5273287400000000   0.6285529599999999  0.7500000000000000  0.4726712600000000   0.8714470400000001  0.2500000000000000  0.9726712600000000   0.1285529600000000  0.7500000000000000  0.0273287400000000   0.2932760500000000  0.2500000000000000  0.8398889500000000   0.7067239500000000  0.7500000000000000  0.1601110500000000   0.7932760500000000  0.2500000000000000  0.6601110500000000   0.2067239500000000  0.7500000000000000  0.3398889500000000   0.4114250900000000  0.7500000000000000  0.0773098400000000   0.5885749100000000  0.2500000000000000  0.9226901600000000   0.9114250900000000  0.7500000000000000  0.4226901600000000   0.0885749100000000  0.2500000000000000  0.5773098400000001   0.2590554300000000  0.7500000000000000  0.6691664700000000   0.7409445700000000  0.2500000000000000  0.3308335300000000   0.7590554300000000  0.7500000000000000  0.8308335300000000   0.2409445700000000  0.2500000000000000  0.1691664700000000   0.0790175100000000  0.2500000000000000  0.9036562500000000   0.9209824900000000  0.7500000000000000  0.0963437500000000   0.5790175100000000  0.2500000000000000  0.5963437500000000   0.4209824900000000  0.7500000000000000  0.4036562500000000   0.9387791400000000  0.7500000000000000  0.6092942800000001   0.0612208600000000  0.2500000000000000  0.3907057200000000   0.4387791400000000  0.7500000000000000  0.8907057200000000   0.5612208599999999  0.2500000000000000  0.1092942800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 243.335300     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     4     1 0.000 0.000 0.000