# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b180662-0239-4d88-811e-4fbe82d710c7/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 RhCl3 / C2/m (12) / materials id 27770](https://mdr.nims.go.jp/datasets/098ad398-5faf-4bcd-a005-f5fa2bac45fd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl Rh   1.0     5.9430920699999996    0.0000000000000000    0.0755986700000000     0.0000000000000000   10.2968894199999994    0.0000000000000000    -1.9049571500000000    0.0000000000000000    5.7544336100000004 Cl Rh  12   4Direct   0.2558962500000000  0.8245517400000000  0.7767618000000001   0.7441037500000001  0.8245517400000000  0.2232382000000000   0.2178356800000000  0.0000000000000000  0.2239601300000000   0.7821643200000000  0.0000000000000000  0.7760398700000000   0.2558962500000000  0.1754482600000000  0.7767618000000001   0.7441037500000001  0.1754482600000000  0.2232382000000000   0.7558962499999999  0.3245517400000000  0.7767618000000001   0.2441037500000000  0.3245517400000000  0.2232382000000000   0.7178356800000000  0.5000000000000000  0.2239601300000000   0.2821643200000000  0.5000000000000000  0.7760398700000000   0.7558962499999999  0.6754482600000000  0.7767618000000001   0.2441037500000000  0.6754482600000000  0.2232382000000000   0.5000000000000000  0.3333654700000000  0.0000000000000000   0.5000000000000000  0.6666345300000001  0.0000000000000000   0.0000000000000000  0.8333654699999999  0.0000000000000000   0.0000000000000000  0.1666345300000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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