# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2c67bd2e-0958-426c-9468-57bf76433890/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 TaRhO4 / I4_1md (109) / materials id 760402](https://mdr.nims.go.jp/datasets/1004874d-dd1e-4cab-a6f8-6beaa536a058)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>  32</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 Ta Rh O   1.0     6.6919418300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6919418300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9509995399999998 Ta Rh O   4   4  16Direct   0.0000000000000000  0.5000000000000000  0.2637213900000000   0.0000000000000000  0.0000000000000000  0.0137213900000000   0.5000000000000000  0.0000000000000000  0.7637213899999999   0.5000000000000000  0.5000000000000000  0.5137213900000002   0.5000000000000000  0.0000000000000000  0.2475573500000000   0.0000000000000000  0.0000000000000000  0.4975573500000000   0.0000000000000000  0.5000000000000000  0.7475573500000000   0.5000000000000000  0.5000000000000000  0.9975573500000000   0.2942992200000000  0.5000000000000000  0.7392068000000001   0.3031262500000000  0.5000000000000000  0.2551533200000000   0.0000000000000000  0.6968737500000000  0.0051533200000000   0.5000000000000000  0.2057007800000000  0.9892068000000001   0.0000000000000000  0.3031262500000000  0.0051533200000000   0.0000000000000000  0.2942992200000000  0.4892068000000000   0.1968737500000000  0.0000000000000000  0.7551533200000000   0.2057007800000000  0.0000000000000000  0.2392068000000000   0.7942992200000000  0.0000000000000000  0.2392068000000000   0.8031262500000000  0.0000000000000000  0.7551533200000000   0.5000000000000000  0.1968737500000000  0.5051533200000000   0.0000000000000000  0.7057007800000000  0.4892068000000000   0.5000000000000000  0.8031262500000000  0.5051533200000000   0.5000000000000000  0.7942992200000000  0.9892068000000001   0.6968737500000000  0.5000000000000000  0.2551533200000000   0.7057007800000000  0.5000000000000000  0.7392068000000001vasp-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     3     3     3 0.000 0.000 0.000