# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a3ebcc1-98ca-40fd-b230-28bda2300c7c/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 LiMg4H13Os2 / P6_3/mmc (194) / materials id 696057](https://mdr.nims.go.jp/datasets/a5899c98-baa5-44df-acb0-35595437ec31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  26</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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/POSCAR-unitcell Li Mg H Os   1.0     4.6716304299999996    0.0000000000000000    0.0000000000000000    -2.3358152200000002    4.0457506199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.3434285999999993 Li Mg H Os   2   8  26   4Direct   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.6488005299999999   0.0000000000000000  0.0000000000000000  0.3511994700000000   0.0000000000000000  0.0000000000000000  0.1488005300000000   0.0000000000000000  0.0000000000000000  0.8511994700000001   0.3333333300000000  0.6666666700000000  0.0525298000000000   0.6666666700000000  0.3333333300000000  0.9474702000000000   0.6666666700000000  0.3333333300000000  0.5525298000000001   0.3333333300000000  0.6666666700000000  0.4474702000000000   0.1635774000000000  0.3271548100000000  0.5503586800000000   0.1635774000000000  0.8364226000000000  0.5503586800000000   0.6728451900000000  0.8364226000000000  0.5503586800000000   0.8364226000000000  0.6728451900000000  0.4496413200000000   0.8364226000000000  0.1635774000000000  0.4496413200000000   0.3271548100000000  0.1635774000000000  0.4496413200000000   0.8364226000000000  0.6728451900000000  0.0503586800000000   0.8364226000000000  0.1635774000000000  0.0503586800000000   0.3271548100000000  0.1635774000000000  0.0503586800000000   0.1635774000000000  0.3271548100000000  0.9496413200000000   0.1635774000000000  0.8364226000000000  0.9496413200000000   0.6728451900000000  0.8364226000000000  0.9496413200000000   0.4992512700000000  0.9985025500000000  0.1603376800000000   0.4992512700000000  0.5007487300000000  0.1603376800000000   0.0014974500000000  0.5007487300000000  0.1603376800000000   0.5007487300000000  0.0014974500000000  0.8396623200000000   0.5007487300000000  0.4992512700000000  0.8396623200000000   0.9985025500000000  0.4992512700000000  0.8396623200000000   0.5007487300000000  0.0014974500000000  0.6603376800000000   0.5007487300000000  0.4992512700000000  0.6603376800000000   0.9985025500000000  0.4992512700000000  0.6603376800000000   0.4992512700000000  0.9985025500000000  0.3396623200000000   0.4992512700000000  0.5007487300000000  0.3396623200000000   0.0014974500000000  0.5007487300000000  0.3396623200000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.6042613900000000   0.6666666700000000  0.3333333300000000  0.3957386100000000   0.6666666700000000  0.3333333300000000  0.1042613900000000   0.3333333300000000  0.6666666700000000  0.8957386100000000vasp-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     1 0.000 0.000 0.000