# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fa57bc4b-d493-4c50-909f-6389177d36e4/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 LiMg2H7Ru / P6_3/mmc (194) / materials id 643276](https://mdr.nims.go.jp/datasets/ba3b899e-3827-4f5e-9960-1811d9a1d3e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</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>    <rc><c>   8</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li Mg H Ru   1.0     4.6418330000000001    0.0000000000000000    0.0000000000000000    -2.3209165000000000    4.0199452999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6367298699999999 Li Mg H Ru   2   4  14   2Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.4248093200000000   0.3333333300000000  0.6666666700000000  0.5751906800000000   0.3333333300000000  0.6666666700000000  0.9248093200000000   0.6666666700000000  0.3333333300000000  0.0751906800000000   0.3334347300000000  0.1667173600000000  0.9041779200000000   0.8332826400000000  0.1667173600000000  0.9041779200000000   0.8332826400000000  0.6665652700000000  0.9041779200000000   0.6665652700000000  0.8332826400000000  0.0958220800000000   0.1667173600000000  0.8332826400000000  0.0958220800000000   0.1667173600000000  0.3334347300000000  0.0958220800000000   0.6665652700000000  0.8332826400000000  0.4041779200000000   0.1667173600000000  0.8332826400000000  0.4041779200000000   0.1667173600000000  0.3334347300000000  0.4041779200000000   0.3334347300000000  0.1667173600000000  0.5958220800000000   0.8332826400000000  0.1667173600000000  0.5958220800000000   0.8332826400000000  0.6665652700000000  0.5958220800000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     5     2 0.000 0.000 0.000