# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1afdfe8-b978-4d24-ad9c-1146a06f087e/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 Ba3In2O5F2 / I4/mmm (139) / materials id 21445](https://mdr.nims.go.jp/datasets/04793300-c28a-4c1f-81fd-e78b262ef36e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>  24</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O F In Ba   1.0     4.1952975600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1952975600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.7082811000000007 O F In Ba  10   4   4   6Direct   0.0000000000000000  0.5000000000000000  0.1040900500000000   0.5000000000000000  0.0000000000000000  0.1040900500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.3959099500000000   0.0000000000000000  0.5000000000000000  0.3959099500000000   0.5000000000000000  0.0000000000000000  0.6040900499999999   0.0000000000000000  0.5000000000000000  0.6040900499999999   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.8959099500000000   0.5000000000000000  0.0000000000000000  0.8959099500000000   0.0000000000000000  0.0000000000000000  0.2043870700000000   0.5000000000000000  0.5000000000000000  0.2956129300000000   0.5000000000000000  0.5000000000000000  0.7043870700000000   0.0000000000000000  0.0000000000000000  0.7956129300000000   0.5000000000000000  0.5000000000000000  0.4081400500000000   0.0000000000000000  0.0000000000000000  0.0918599500000000   0.0000000000000000  0.0000000000000000  0.9081400500000000   0.5000000000000000  0.5000000000000000  0.5918599500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1767373200000000   0.0000000000000000  0.0000000000000000  0.3232626800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6767373200000000   0.5000000000000000  0.5000000000000000  0.8232626800000000vasp-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     5     5     1 0.000 0.000 0.000