# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36c96c32-12bc-40f9-b8fc-dbe47f30fe3a/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 BaLiPrTeO6 / F-43m (216) / materials id 41219](https://mdr.nims.go.jp/datasets/848cb466-536c-4ba3-9a0e-5a2419a07fcd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   4</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Ba Li O Pr Te   1.0     7.9432835199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9432835199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9432835199999996 Ba Li O Pr Te   4   4  24   4   4Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.5076665600000000  0.7500000000000000   0.4923334400000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.9923334400000000   0.2500000000000000  0.7500000000000000  0.5076665600000000   0.0076665600000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.9923334400000000  0.7500000000000000   0.2500000000000000  0.0076665600000000  0.2500000000000000   0.4923334400000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.4923334400000000   0.2500000000000000  0.2500000000000000  0.0076665600000000   0.0076665600000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.4923334400000000  0.2500000000000000   0.7500000000000000  0.5076665600000000  0.2500000000000000   0.9923334400000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.4923334400000000   0.7500000000000000  0.7500000000000000  0.0076665600000000   0.5076665600000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.9923334400000000  0.2500000000000000   0.7500000000000000  0.0076665600000000  0.7500000000000000   0.9923334400000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.9923334400000000   0.7500000000000000  0.2500000000000000  0.5076665600000000   0.5076665600000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.4923334400000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2 0.000 0.000 0.000