# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e3f38438-619f-40af-921b-90cff6c62537/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 LiMgH6Ir / P-43m (215) / materials id 866640](https://mdr.nims.go.jp/datasets/1c7343c4-d8a6-4935-a7db-637b9cd36ef7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </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 Ir   1.0     6.5870576200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5870576200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5870576200000004 Li Mg H Ir   4   4  24   4Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7530181000000000  0.7530181000000000  0.5086808400000000   0.2469819000000000  0.2469819000000000  0.5086808400000000   0.0046855300000000  0.7509949000000000  0.7509949000000000   0.2490051000000000  0.9953144700000000  0.7509949000000000   0.7509949000000000  0.0046855300000000  0.7509949000000000   0.9953144700000000  0.2490051000000000  0.7509949000000000   0.7530181000000000  0.5086808400000000  0.7530181000000000   0.5086808400000000  0.7530181000000000  0.7530181000000000   0.4913191600000000  0.2469819000000000  0.7530181000000000   0.2469819000000000  0.4913191600000000  0.7530181000000000   0.2490051000000000  0.7509949000000000  0.9953144700000000   0.7509949000000000  0.2490051000000000  0.9953144700000000   0.7509949000000000  0.7509949000000000  0.0046855300000000   0.2490051000000000  0.2490051000000000  0.0046855300000000   0.2469819000000000  0.5086808400000000  0.2469819000000000   0.4913191600000000  0.7530181000000000  0.2469819000000000   0.5086808400000000  0.2469819000000000  0.2469819000000000   0.7530181000000000  0.4913191600000000  0.2469819000000000   0.9953144700000000  0.7509949000000000  0.2490051000000000   0.7509949000000000  0.9953144700000000  0.2490051000000000   0.2490051000000000  0.0046855300000000  0.2490051000000000   0.0046855300000000  0.2490051000000000  0.2490051000000000   0.2469819000000000  0.7530181000000000  0.4913191600000000   0.7530181000000000  0.2469819000000000  0.4913191600000000   0.2563876400000000  0.7436123600000000  0.7436123600000000   0.7436123600000000  0.2563876400000000  0.7436123600000000   0.7436123600000000  0.7436123600000000  0.2563876400000000   0.2563876400000000  0.2563876400000000  0.2563876400000000vasp-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     3     3     3 0.000 0.000 0.000