# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7ce465f-4bd8-4a8c-8084-a24b6d84b04c/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 Ba3In2Br2O5 / I4/mmm (139) / materials id 556004](https://mdr.nims.go.jp/datasets/b4127138-89c1-491a-9f2c-364410a1405f)

## 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>  24</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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  40</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/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 Ba In Br O   1.0     4.2714929899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.2714929899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.8155532100000009 Ba In Br O   6   4   4  10Direct   0.5000000000000000  0.5000000000000000  0.8450509100000000   0.0000000000000000  0.0000000000000000  0.6549490900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3450509100000000   0.5000000000000000  0.5000000000000000  0.1549490900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5800302500000001   0.0000000000000000  0.0000000000000000  0.9199697500000000   0.0000000000000000  0.0000000000000000  0.0800302500000000   0.5000000000000000  0.5000000000000000  0.4199697500000000   0.5000000000000000  0.5000000000000000  0.7047672800000000   0.0000000000000000  0.0000000000000000  0.7952327200000000   0.0000000000000000  0.0000000000000000  0.2047672800000000   0.5000000000000000  0.5000000000000000  0.2952327200000000   0.0000000000000000  0.5000000000000000  0.5902561600000000   0.0000000000000000  0.5000000000000000  0.9097438400000000   0.5000000000000000  0.0000000000000000  0.5902561600000000   0.5000000000000000  0.0000000000000000  0.9097438400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0902561600000000   0.5000000000000000  0.0000000000000000  0.4097438400000000   0.0000000000000000  0.5000000000000000  0.0902561600000000   0.0000000000000000  0.5000000000000000  0.4097438400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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