# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b921f97-a7ef-4595-a232-d4d60963c74a/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 Ba5Er2ZrAl2O13 / P6_3/mmc (194) / materials id 558566](https://mdr.nims.go.jp/datasets/cca726ba-8921-4ff5-8a13-44f4657a749a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</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>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>   2</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  26</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Er Zr Al O   1.0     5.9347552800000001    0.0000000000000000    0.0000000000000000    -2.9673776400000000    5.1396488400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.8918708100000003 Ba Er Zr Al O  10   4   2   4  26Direct   0.0000000000000000  0.0000000000000000  0.6370511400000001   0.6666666700000000  0.3333333300000000  0.0413561300000000   0.0000000000000000  0.0000000000000000  0.3629488600000000   0.0000000000000000  0.0000000000000000  0.1370511400000000   0.6666666700000000  0.3333333300000000  0.4586438700000000   0.3333333300000000  0.6666666700000000  0.5413561300000000   0.0000000000000000  0.0000000000000000  0.8629488600000000   0.3333333300000000  0.6666666700000000  0.9586438700000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.8963846700000000   0.3333333300000000  0.6666666700000000  0.1036153300000000   0.3333333300000000  0.6666666700000000  0.3963846700000000   0.6666666700000000  0.3333333300000000  0.6036153300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.1805930200000000   0.3333333300000000  0.6666666700000000  0.8194069800000000   0.6666666700000000  0.3333333300000000  0.3194069800000000   0.3333333300000000  0.6666666700000000  0.6805930200000000   0.8370811800000000  0.1629188200000000  0.9498457200000000   0.8370811800000000  0.1629188200000000  0.5501542800000000   0.1629188200000000  0.3258376400000000  0.0501542800000000   0.1629188200000000  0.8370811800000000  0.4498457200000000   0.5040904600000000  0.0081809200000000  0.1577893000000000   0.8370811800000000  0.6741623600000000  0.9498457200000000   0.4959095400000000  0.5040904600000000  0.8422107000000000   0.0081809200000000  0.5040904600000000  0.8422107000000000   0.8370811800000000  0.6741623600000000  0.5501542800000000   0.3258376400000000  0.1629188200000000  0.9498457200000000   0.9918190800000000  0.4959095400000000  0.3422107000000000   0.5040904600000000  0.4959095400000000  0.3422107000000000   0.0081809200000000  0.5040904600000000  0.6577893000000000   0.6741623600000000  0.8370811800000000  0.4498457200000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.4959095400000000  0.9918190800000000  0.6577893000000000   0.6741623600000000  0.8370811800000000  0.0501542800000000   0.5040904600000000  0.4959095400000000  0.1577893000000000   0.9918190800000000  0.4959095400000000  0.1577893000000000   0.5040904600000000  0.0081809200000000  0.3422107000000000   0.1629188200000000  0.3258376400000000  0.4498457200000000   0.1629188200000000  0.8370811800000000  0.0501542800000000   0.4959095400000000  0.9918190800000000  0.8422107000000000   0.3258376400000000  0.1629188200000000  0.5501542800000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.4959095400000000  0.5040904600000000  0.6577893000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4     1 0.000 0.000 0.000