# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f11d16af-5227-4598-9ac5-469ed1856f5c/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 / Pbca (61) / materials id 613620](https://mdr.nims.go.jp/datasets/6b4e9624-0183-475c-90b3-498dde8a5c8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 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>  48</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/POSCAR-unitcell Rh O   1.0     5.1338940700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4190964099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6620830099999999 Rh O  16  24Direct   0.4992668800000000  0.1800228700000000  0.0754840200000000   0.0007331200000000  0.8199771300000001  0.5754840200000000   0.5007737299999999  0.7507617799999999  0.6787187400000000   0.4992262700000000  0.2507617800000000  0.8212812600000000   0.9992262700000000  0.2492382200000000  0.1787187400000000   0.0007737300000000  0.7492382200000001  0.3212812600000000   0.5007737299999999  0.7492382200000001  0.1787187400000000   0.4992262700000000  0.2492382200000000  0.3212812600000000   0.9992668800000000  0.3199771300000000  0.9245159800000000   0.4992668800000000  0.3199771300000000  0.5754840200000000   0.9992668800000000  0.1800228700000000  0.4245159800000000   0.5007331200000000  0.6800228699999999  0.4245159800000000   0.9992262700000000  0.2507617800000000  0.6787187400000000   0.0007737300000000  0.7507617799999999  0.8212812600000000   0.0007331200000000  0.6800228699999999  0.0754840200000000   0.5007331200000000  0.8199771300000001  0.9245159800000000   0.7998699300000001  0.9660682400000000  0.1244690900000000   0.1508894200000000  0.3409110800000000  0.0521975800000000   0.6420911300000001  0.6105106400000000  0.2971762000000000   0.2998699300000000  0.9660682400000000  0.3755309100000000   0.3579088700000000  0.3894893600000000  0.7028238000000000   0.2998699300000000  0.5339317600000000  0.8755309099999999   0.1508894200000000  0.1590889200000000  0.5521975800000001   0.3491105800000000  0.6590889200000001  0.5521975800000001   0.1420911300000000  0.6105106400000000  0.2028238000000000   0.6508894199999999  0.3409110800000000  0.4478024200000000   0.7001300699999999  0.0339317600000000  0.6244690900000001   0.2001300700000000  0.0339317600000000  0.8755309099999999   0.1420911300000000  0.8894893600000000  0.7028238000000000   0.8491105800000001  0.6590889200000001  0.9478024200000000   0.6508894199999999  0.1590889200000000  0.9478024200000000   0.3491105800000000  0.8409110800000000  0.0521975800000000   0.8491105800000001  0.8409110800000000  0.4478024200000000   0.3579088700000000  0.1105106400000000  0.2028238000000000   0.6420911300000001  0.8894893600000000  0.7971762000000000   0.7998699300000001  0.5339317600000000  0.6244690900000001   0.7001300699999999  0.4660682400000000  0.1244690900000000   0.2001300700000000  0.4660682400000000  0.3755309100000000   0.8579088699999999  0.3894893600000000  0.7971762000000000   0.8579088699999999  0.1105106400000000  0.2971762000000000vasp-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