# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d973845-6cfd-4d6c-9a74-0734f160a186/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 InBr / Cmcm (63) / materials id 22870](https://mdr.nims.go.jp/datasets/4205ffa9-8efc-44ec-ac78-e35bdc53ddb9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  72</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 = 310.974300     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 Br In   1.0     4.4691606999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0255666100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.4646906800000004 Br In   4   4Direct   0.0000000000000000  0.3526948600000000  0.7500000000000000   0.5000000000000000  0.1473051400000000  0.2500000000000000   0.5000000000000000  0.8526948599999999  0.7500000000000000   0.0000000000000000  0.6473051400000001  0.2500000000000000   0.0000000000000000  0.1038898700000000  0.7500000000000000   0.5000000000000000  0.3961101300000000  0.2500000000000000   0.5000000000000000  0.6038898699999999  0.7500000000000000   0.0000000000000000  0.8961101300000001  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     2     4 0.000 0.000 0.000