# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f3c6ffb-4178-4671-9cdb-628032f67548/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 Na3H6Rh / Pnma (62) / materials id 24747](https://mdr.nims.go.jp/datasets/e2ac8ec9-1a59-4699-b44b-ef0fa594e6fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 H Na Rh   1.0     9.1195123099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1233594900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4734237599999993 H Na Rh  24  12   4Direct   0.8125147400000000  0.2500000000000000  0.2499280100000000   0.1874852600000000  0.7500000000000000  0.7500719900000000   0.3125147400000000  0.2500000000000000  0.2500719900000000   0.6874852600000000  0.7500000000000000  0.7499280100000000   0.6236642100000001  0.2500000000000000  0.5458851000000000   0.3763357900000000  0.7500000000000000  0.4541149000000000   0.1236642100000000  0.2500000000000000  0.9541149000000000   0.8763357899999999  0.7500000000000000  0.0458851000000000   0.3937445400000000  0.5282755200000000  0.6623720600000000   0.6062554600000001  0.0282755200000000  0.3376279400000000   0.8937445400000000  0.9717244800000000  0.8376279400000000   0.1062554600000000  0.4717244800000000  0.1623720600000000   0.6062554600000001  0.4717244800000000  0.3376279400000000   0.3937445400000000  0.9717244800000000  0.6623720600000000   0.1062554600000000  0.0282755200000000  0.1623720600000000   0.8937445400000000  0.5282755200000000  0.8376279400000000   0.6686444300000001  0.5193984100000000  0.9644934200000000   0.3313555700000000  0.0193984100000000  0.0355065800000000   0.1686444300000000  0.9806015900000000  0.5355065800000001   0.8313555699999999  0.4806015900000000  0.4644934200000000   0.3313555700000000  0.4806015900000000  0.0355065800000000   0.6686444300000001  0.9806015900000000  0.9644934200000000   0.8313555699999999  0.0193984100000000  0.4644934200000000   0.1686444300000000  0.5193984100000000  0.5355065800000001   0.7163435400000000  0.2500000000000000  0.7502185200000000   0.2836564600000000  0.7500000000000000  0.2497814800000000   0.2163435400000000  0.2500000000000000  0.7497814800000000   0.7836564600000000  0.7500000000000000  0.2502185200000000   0.8948918100000000  0.2500000000000000  0.0336758600000000   0.1051081900000000  0.7500000000000000  0.9663241400000000   0.3948918100000000  0.2500000000000000  0.4663241400000000   0.6051081899999999  0.7500000000000000  0.5336758600000000   0.5455245000000000  0.2500000000000000  0.1270288800000000   0.4544755000000000  0.7500000000000000  0.8729711200000000   0.0455245000000000  0.2500000000000000  0.3729711200000000   0.9544755000000000  0.7500000000000000  0.6270288800000000   0.7209486300000000  0.2500000000000000  0.4001806000000000   0.2790513700000000  0.7500000000000000  0.5998194000000000   0.2209486300000000  0.2500000000000000  0.0998194000000000   0.7790513700000000  0.7500000000000000  0.9001806000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     4     2 0.000 0.000 0.000