# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6bfa411c-9949-45cd-adb5-c6003a33d05f/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 Yb4Mg4Fe3H22 / P-43m (215) / materials id 643071](https://mdr.nims.go.jp/datasets/96f42cba-50d0-4091-a6d7-80c7d54ed7f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   3</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  22</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Yb Mg Fe H   1.0     6.4994908499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4994908499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4994908499999999 Yb Mg Fe H   4   4   3  22Direct   0.2881104800000000  0.2881104800000000  0.7118895199999999   0.2881104800000000  0.7118895199999999  0.2881104800000000   0.7118895199999999  0.2881104800000000  0.2881104800000000   0.7118895199999999  0.7118895199999999  0.7118895199999999   0.7837629900000000  0.7837629900000000  0.2162370100000000   0.7837629900000000  0.2162370100000000  0.7837629900000000   0.2162370100000000  0.7837629900000000  0.7837629900000000   0.2162370100000000  0.2162370100000000  0.2162370100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2410298400000000   0.5000000000000000  0.7589701600000001  0.0000000000000000   0.7589701600000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7589701600000001  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2410298400000000   0.7589701600000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7589701600000001   0.5000000000000000  0.2410298400000000  0.0000000000000000   0.0000000000000000  0.2410298400000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7589701600000001   0.2410298400000000  0.0000000000000000  0.5000000000000000   0.2410298400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2599222300000000   0.0000000000000000  0.7400777700000001  0.0000000000000000   0.7400777700000001  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7400777700000001   0.0000000000000000  0.2599222300000000  0.0000000000000000   0.2599222300000000  0.0000000000000000  0.0000000000000000   0.6212809300000000  0.6212809300000000  0.3787190700000000   0.6212809300000000  0.3787190700000000  0.6212809300000000   0.3787190700000000  0.6212809300000000  0.6212809300000000   0.3787190700000000  0.3787190700000000  0.3787190700000000vasp-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     3     3     3 0.000 0.000 0.000