# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/428cb701-fef8-4dd2-a2b0-4a184849768a/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 Mg(RhO2)2 / Fd-3m (227) / materials id 3319](https://mdr.nims.go.jp/datasets/42da3712-2afc-4ab7-a5bd-cc5af9e04066)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</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 = 525.107700     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 O Mg Rh   1.0     8.5288621199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5288621199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5288621199999994 O Mg Rh  32   8  16Direct   0.6360419900000001  0.6360419900000001  0.3639580100000000   0.8860419900000001  0.3860419900000000  0.3860419900000000   0.8860419900000001  0.6139580099999999  0.6139580099999999   0.1139580100000000  0.3860419900000000  0.6139580099999999   0.8639580099999999  0.6360419900000001  0.1360419900000000   0.6360419900000001  0.8639580099999999  0.1360419900000000   0.1139580100000000  0.6139580099999999  0.3860419900000000   0.8639580099999999  0.8639580099999999  0.3639580100000000   0.6360419900000001  0.1360419900000000  0.8639580099999999   0.8860419900000001  0.8860419900000001  0.8860419900000001   0.8860419900000001  0.1139580100000000  0.1139580100000000   0.1139580100000000  0.8860419900000001  0.1139580100000000   0.8639580099999999  0.1360419900000000  0.6360419900000001   0.6360419900000001  0.3639580100000000  0.6360419900000001   0.1139580100000000  0.1139580100000000  0.8860419900000001   0.8639580099999999  0.3639580100000000  0.8639580099999999   0.1360419900000000  0.6360419900000001  0.8639580099999999   0.3860419900000000  0.3860419900000000  0.8860419900000001   0.3860419900000000  0.6139580099999999  0.1139580100000000   0.6139580099999999  0.3860419900000000  0.1139580100000000   0.3639580100000000  0.6360419900000001  0.6360419900000001   0.1360419900000000  0.8639580099999999  0.6360419900000001   0.6139580099999999  0.6139580099999999  0.8860419900000001   0.3639580100000000  0.8639580099999999  0.8639580099999999   0.1360419900000000  0.1360419900000000  0.3639580100000000   0.3860419900000000  0.8860419900000001  0.3860419900000000   0.3860419900000000  0.1139580100000000  0.6139580099999999   0.6139580099999999  0.8860419900000001  0.6139580099999999   0.3639580100000000  0.1360419900000000  0.1360419900000000   0.1360419900000000  0.3639580100000000  0.1360419900000000   0.6139580099999999  0.1139580100000000  0.3860419900000000   0.3639580100000000  0.3639580100000000  0.3639580100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2     2     2 0.000 0.000 0.000