# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/563b7372-8746-4448-b42a-20b962e72912/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 Yb4Mg3H14 / P-62m (189) / materials id 643108](https://mdr.nims.go.jp/datasets/c3edd3a3-d76c-4dbc-8729-8e9a5326972a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  56</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Yb Mg H   1.0     6.0914533799999999    0.0000000000000000    0.0000000000000000    -3.0457266900000000    5.2753533800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6832178999999998 Yb Mg H   4   3  14Direct   0.0000000000000000  0.0000000000000000  0.7290687200000000   0.0000000000000000  0.0000000000000000  0.2709312800000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.0000000000000000  0.4301732600000000  0.0000000000000000   0.5698267400000000  0.5698267400000000  0.0000000000000000   0.4301732600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3839679700000000  0.7165319700000000   0.6160320300000000  0.6160320300000000  0.7165319700000000   0.3839679700000000  0.0000000000000000  0.7165319700000000   0.0000000000000000  0.3839679700000000  0.2834680300000000   0.6160320300000000  0.6160320300000000  0.2834680300000000   0.3839679700000000  0.0000000000000000  0.2834680300000000   0.0000000000000000  0.7340369600000001  0.5000000000000000   0.2659630400000000  0.2659630400000000  0.5000000000000000   0.7340369600000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7734106100000000  0.0000000000000000   0.2265893900000000  0.2265893900000000  0.0000000000000000   0.7734106100000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000vasp-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     4     4     3 0.000 0.000 0.000