# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ebb376ee-483c-402f-b592-0d650ef79df0/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 Rh2O3 / R-3c (167) / materials id 542734](https://mdr.nims.go.jp/datasets/f7f2e57c-dde0-4d50-a720-2cdbe7fed575)

## 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>  48</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>  72</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 Rh O   1.0     5.1089199299999999    0.0000000000000000    0.0000000000000000    -2.5544599600000000    4.4244544499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8210219799999994 Rh O  12  18Direct   0.6666666700000000  0.3333333300000000  0.9838935599999999   0.0000000000000000  0.0000000000000000  0.8494397700000000   0.6666666700000000  0.3333333300000000  0.6827731100000001   0.3333333300000000  0.6666666700000000  0.8172268900000000   0.3333333300000000  0.6666666700000000  0.3172268900000000   0.6666666700000000  0.3333333300000000  0.1827731100000000   0.3333333300000000  0.6666666700000000  0.0161064400000000   0.0000000000000000  0.0000000000000000  0.1505602300000000   0.0000000000000000  0.0000000000000000  0.6505602300000000   0.3333333300000000  0.6666666700000000  0.5161064400000002   0.0000000000000000  0.0000000000000000  0.3494397700000000   0.6666666700000000  0.3333333300000000  0.4838935600000000   0.2996418300000000  0.0000000000000000  0.7500000000000000   0.7003581700000000  0.7003581700000000  0.7500000000000000   0.0000000000000000  0.2996418300000000  0.7500000000000000   0.0336915000000000  0.6666666700000000  0.9166666700000000   0.6329751600000000  0.9663085000000000  0.9166666700000000   0.3333333300000000  0.3670248400000000  0.9166666700000000   0.9663085000000000  0.3333333300000000  0.0833333300000000   0.3670248400000000  0.0336915000000000  0.0833333300000000   0.6666666700000000  0.6329751600000000  0.0833333300000000   0.7003581700000000  0.0000000000000000  0.2500000000000000   0.2996418300000000  0.2996418300000000  0.2500000000000000   0.0000000000000000  0.7003581700000000  0.2500000000000000   0.6329751600000000  0.6666666700000000  0.4166666700000000   0.0336915000000000  0.3670248400000000  0.4166666700000000   0.3333333300000000  0.9663085000000000  0.4166666700000000   0.3670248400000000  0.3333333300000000  0.5833333300000000   0.9663085000000000  0.6329751600000000  0.5833333300000000   0.6666666700000000  0.0336915000000000  0.5833333300000000vasp-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     4     4     1 0.000 0.000 0.000