# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cc3b8fc-25b3-4383-8269-6a39ab870c6d/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 Ba2In2O5 / Ima2 (46) / materials id 20546](https://mdr.nims.go.jp/datasets/4333a956-b5d2-427c-8b2f-be2f0ccda2f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  32</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/POSCAR-unitcell O In Ba   1.0    16.6510058600000015    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1487076500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9736620000000000 O In Ba  20   8   8Direct   0.2500000000000000  0.1308580800000000  0.3498736900000000   0.2500000000000000  0.3691419200000000  0.8498736900000000   0.1370966600000000  0.5557241500000000  0.4506080700000000   0.3629033400000000  0.9442758500000000  0.9506080700000000   0.1370966600000000  0.9442758500000000  0.9506080700000000   0.3629033400000000  0.5557241500000000  0.4506080700000000   0.4916444000000000  0.2549671200000000  0.7299624900000000   0.0083556000000000  0.2450328800000000  0.2299624900000000   0.0083556000000000  0.2549671200000000  0.7299624900000000   0.4916444000000000  0.2450328800000000  0.2299624900000000   0.7500000000000000  0.6308580800000000  0.8498736900000000   0.7500000000000000  0.8691419200000000  0.3498736900000000   0.6370966600000000  0.0557241500000000  0.9506080700000000   0.8629033400000000  0.4442758500000000  0.4506080700000000   0.6370966600000000  0.4442758500000000  0.4506080700000000   0.8629033400000000  0.0557241500000000  0.9506080700000000   0.9916444000000000  0.7549671200000000  0.2299624900000000   0.5083556000000000  0.7450328800000000  0.7299624900000000   0.5083556000000000  0.7549671200000000  0.2299624900000000   0.9916444000000000  0.7450328800000000  0.7299624900000000   0.2500000000000000  0.0645047500000000  0.0056311200000000   0.2500000000000000  0.4354952500000000  0.5056311200000000   0.0000000000000000  0.5000000000000000  0.4754647600000000   0.0000000000000000  0.0000000000000000  0.9754647600000000   0.7500000000000000  0.5645047500000000  0.5056311200000000   0.7500000000000000  0.9354952500000000  0.0056311200000000   0.5000000000000000  0.0000000000000000  0.9754647600000000   0.5000000000000000  0.5000000000000000  0.4754647600000000   0.1088048700000000  0.5161381400000000  0.9805946600000000   0.3911951300000000  0.9838618600000000  0.4805946600000000   0.1088048700000000  0.9838618600000000  0.4805946600000000   0.3911951300000000  0.5161381400000000  0.9805946600000000   0.6088048699999999  0.0161381400000000  0.4805946600000000   0.8911951300000001  0.4838618600000000  0.9805946600000000   0.6088048699999999  0.4838618600000000  0.9805946600000000   0.8911951300000001  0.0161381400000000  0.4805946600000000vasp-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     1     3     3 0.000 0.000 0.000