# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c635619e-7bab-4138-a6ed-9f2f869aeb33/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 RhBr3 / C2/m (12) / materials id 27871](https://mdr.nims.go.jp/datasets/9d15332c-550d-4961-ab0f-f54e15fdd9ab)

## 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>  32</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>  96</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 = 321.630400     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 = 321.630400     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 Rh Br   1.0     6.2770777000000004    0.0000000000000000    0.1141241300000000     0.0000000000000000   10.8792010599999998    0.0000000000000000    -1.9972404900000000    0.0000000000000000    6.0477837599999997 Rh Br   4  12Direct   0.5000000000000000  0.6666143500000000  0.0000000000000000   0.5000000000000000  0.3333856500000000  0.0000000000000000   0.0000000000000000  0.1666143500000000  0.0000000000000000   0.0000000000000000  0.8333856500000000  0.0000000000000000   0.2173853400000000  0.0000000000000000  0.2281105400000000   0.7826146600000000  0.0000000000000000  0.7718894600000000   0.2563117300000000  0.1756543100000000  0.7727280100000000   0.7436882700000000  0.1756543100000000  0.2272719900000000   0.7436882700000000  0.8243456900000000  0.2272719900000000   0.2563117300000000  0.8243456900000000  0.7727280100000000   0.7173853400000000  0.5000000000000000  0.2281105400000000   0.2826146600000000  0.5000000000000000  0.7718894600000000   0.7563117300000000  0.6756543100000000  0.7727280100000000   0.2436882700000000  0.6756543100000000  0.2272719900000000   0.2436882700000000  0.3243456900000000  0.2272719900000000   0.7563117300000000  0.3243456900000000  0.7727280100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.630400     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