# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53f45ccc-8405-4bc5-b633-ba1f6d0096e4/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 BaLa2In2O7 / P4_2/mnm (136) / materials id 21699](https://mdr.nims.go.jp/datasets/9c25372c-1a90-4caf-9873-a2267b3d3c30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <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>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 La   1.0     5.9319870899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9319870899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.6537985199999987 O In Ba La  28   8   4   8Direct   0.0000000000000000  0.0000000000000000  0.5911235600000000   0.5000000000000000  0.5000000000000000  0.0911235600000000   0.5000000000000000  0.5000000000000000  0.9088764400000000   0.0000000000000000  0.0000000000000000  0.4088764400000000   0.0000000000000000  0.0000000000000000  0.8652808100000000   0.5000000000000000  0.5000000000000000  0.3652808100000000   0.5000000000000000  0.5000000000000000  0.6347191900000000   0.0000000000000000  0.0000000000000000  0.1347191900000000   0.5000000000000000  0.0000000000000000  0.1144257900000000   0.5000000000000000  0.0000000000000000  0.6144257900000001   0.0000000000000000  0.5000000000000000  0.3855742100000000   0.0000000000000000  0.5000000000000000  0.8855742100000000   0.5000000000000000  0.0000000000000000  0.8855742100000000   0.5000000000000000  0.0000000000000000  0.3855742100000000   0.0000000000000000  0.5000000000000000  0.6144257900000001   0.0000000000000000  0.5000000000000000  0.1144257900000000   0.8166618999999999  0.8166618999999999  0.7105736800000000   0.1833381000000000  0.1833381000000000  0.7105736800000000   0.8166618999999999  0.8166618999999999  0.2894263200000000   0.3166619000000000  0.6833381000000001  0.2105736800000000   0.7989571400000000  0.2010428600000000  0.0000000000000000   0.2989571400000000  0.2989571400000000  0.5000000000000000   0.7010428600000000  0.7010428600000000  0.5000000000000000   0.2010428600000000  0.7989571400000000  0.0000000000000000   0.1833381000000000  0.1833381000000000  0.2894263200000000   0.3166619000000000  0.6833381000000001  0.7894263200000000   0.6833381000000001  0.3166619000000000  0.7894263200000000   0.6833381000000001  0.3166619000000000  0.2105736800000000   0.7414098600000000  0.7414098600000000  0.6017612100000000   0.2585901400000000  0.2585901400000000  0.6017612100000000   0.7414098600000000  0.7414098600000000  0.3982387900000000   0.2414098600000000  0.7585901400000000  0.1017612100000000   0.7585901400000000  0.2414098600000000  0.1017612100000000   0.7585901400000000  0.2414098600000000  0.8982387900000000   0.2414098600000000  0.7585901400000000  0.8982387900000000   0.2585901400000000  0.2585901400000000  0.3982387900000000   0.2408581000000000  0.7591419000000000  0.5000000000000000   0.7591419000000000  0.2408581000000000  0.5000000000000000   0.2591419000000000  0.2591419000000000  0.0000000000000000   0.7408581000000001  0.7408581000000001  0.0000000000000000   0.7762955400000000  0.2237044600000000  0.3151949500000000   0.7762955400000000  0.2237044600000000  0.6848050500000000   0.2237044600000000  0.7762955400000000  0.6848050500000000   0.2762955400000000  0.2762955400000000  0.1848050500000000   0.2237044600000000  0.7762955400000000  0.3151949500000000   0.2762955400000000  0.2762955400000000  0.8151949500000000   0.7237044600000000  0.7237044600000000  0.8151949500000000   0.7237044600000000  0.7237044600000000  0.1848050500000000vasp-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     3     3     1 0.000 0.000 0.000