# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c046fc4d-c669-4dae-bf85-82a63a0b43b8/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 IrBr3 / C2/m (12) / materials id 27397](https://mdr.nims.go.jp/datasets/dc44d286-cfbf-46a5-9b23-e4fbded85e99)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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 = 281.170500     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 Ir   1.0     6.3563577499999999    0.0000000000000000    0.0596217000000000     0.0000000000000000   11.0146129800000008    0.0000000000000000    -1.9804863300000000    0.0000000000000000    6.0854288600000004 Br Ir  12   4Direct   0.2564230700000000  0.8241884200000000  0.7753608700000000   0.7435769300000000  0.8241884200000000  0.2246391300000000   0.2165505500000000  0.0000000000000000  0.2251814000000000   0.7834494500000000  0.0000000000000000  0.7748186000000000   0.2564230700000000  0.1758115800000000  0.7753608700000000   0.7435769300000000  0.1758115800000000  0.2246391300000000   0.7564230700000000  0.3241884200000000  0.7753608700000000   0.2435769300000000  0.3241884200000000  0.2246391300000000   0.7165505500000000  0.5000000000000000  0.2251814000000000   0.2834494500000000  0.5000000000000000  0.7748186000000000   0.7564230700000000  0.6758115800000000  0.7753608700000000   0.2435769300000000  0.6758115800000000  0.2246391300000000   0.5000000000000000  0.3333733400000000  0.0000000000000000   0.5000000000000000  0.6666266599999999  0.0000000000000000   0.0000000000000000  0.8333733400000000  0.0000000000000000   0.0000000000000000  0.1666266600000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     2     3 0.000 0.000 0.000