# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/393e34a9-2e7d-4538-a159-ebace4ad2ee7/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 AuBr / I4_1/amd (141) / materials id 570140](https://mdr.nims.go.jp/datasets/69a936f5-331a-4e89-bf0a-d388ae60d842)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.925900     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 = 298.925900     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 Au Br   1.0     7.0064258400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0064258400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9629371199999994 Au Br   8   8Direct   0.7500000000000000  0.5000000000000000  0.8750000000000000   0.0000000000000000  0.2500000000000000  0.6250000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.5000000000000000  0.8750000000000000   0.2500000000000000  0.0000000000000000  0.3750000000000000   0.5000000000000000  0.7500000000000000  0.1250000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.0000000000000000  0.3750000000000000   0.5000000000000000  0.0000000000000000  0.9408614300000000   0.5000000000000000  0.5000000000000000  0.6908614300000000   0.0000000000000000  0.0000000000000000  0.8091385700000000   0.0000000000000000  0.5000000000000000  0.0591385700000000   0.0000000000000000  0.5000000000000000  0.4408614300000000   0.0000000000000000  0.0000000000000000  0.1908614300000000   0.5000000000000000  0.5000000000000000  0.3091385700000000   0.5000000000000000  0.0000000000000000  0.5591385700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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     2 0.000 0.000 0.000