# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a73af882-b80a-4430-80f1-e0a839a5bbcd/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 Ba2AlInO5 / P6_3/mmc (194) / materials id 556282](https://mdr.nims.go.jp/datasets/ff4c3d68-bb07-40e5-ad4b-7b556dc81aa2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  80</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 Al In O   1.0     5.8545899500000003    0.0000000000000000    0.0000000000000000    -2.9272949800000001    5.0702236300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7887205500000007 Ba Al In O   8   4   4  20Direct   0.3333333300000000  0.6666666700000000  0.8944968500000000   0.6666666700000000  0.3333333300000000  0.1055031500000000   0.6666666700000000  0.3333333300000000  0.3944968500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.6055031500000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.8370153800000000   0.0000000000000000  0.0000000000000000  0.1629846200000000   0.0000000000000000  0.0000000000000000  0.6629846200000000   0.0000000000000000  0.0000000000000000  0.3370153800000000   0.6666666700000000  0.3333333300000000  0.5667213400000000   0.3333333300000000  0.6666666700000000  0.0667213400000000   0.6666666700000000  0.3333333300000000  0.9332786600000000   0.3333333300000000  0.6666666700000000  0.4332786600000000   0.8358972900000000  0.6717945900000000  0.6339992200000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.1641027100000000  0.8358972900000000  0.3660007800000000   0.6717945900000000  0.8358972900000000  0.1339992200000000   0.8358972900000000  0.1641027100000000  0.6339992200000000   0.8358972900000000  0.6717945900000000  0.8660007800000000   0.1641027100000000  0.3282054100000000  0.1339992200000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6717945900000000  0.8358972900000000  0.3660007800000000   0.8358972900000000  0.1641027100000000  0.8660007800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1641027100000000  0.3282054100000000  0.3660007800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1641027100000000  0.8358972900000000  0.1339992200000000   0.3282054100000000  0.1641027100000000  0.6339992200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3282054100000000  0.1641027100000000  0.8660007800000000vasp-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