# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/065884fd-6d31-4472-987b-cba3adbbc188/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 Li4H6Ru / R-3c (167) / materials id 642847](https://mdr.nims.go.jp/datasets/ef3095e6-c27f-4945-9247-b08c66aa0c30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   6</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/POSCAR-unitcell Li H Ru   1.0     8.0301950699999995    0.0000000000000000    0.0000000000000000    -4.0150975400000002    6.9543529299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8385464900000006 Li H Ru  24  36   6Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.2869149600000000  0.9535816300000000  0.5833333300000000   0.6666666700000000  0.7130850399999999  0.5833333300000000   0.0464183700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.2869149600000000  0.4166666700000000   0.9535816300000000  0.6666666700000000  0.4166666700000000   0.7130850399999999  0.0464183700000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.9535816300000000  0.2869149600000000  0.9166666700000000   0.3333333300000000  0.0464183700000000  0.9166666700000000   0.7130850399999999  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.6202483000000000  0.7500000000000000   0.6202483000000000  0.0000000000000000  0.7500000000000000   0.3797517000000000  0.3797517000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6202483000000000  0.6202483000000000  0.2500000000000000   0.0000000000000000  0.3797517000000000  0.2500000000000000   0.3797517000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.9535816300000000  0.0833333300000000   0.2869149600000000  0.3333333300000000  0.0833333300000000   0.0464183700000000  0.7130850399999999  0.0833333300000000   0.8101176200000000  0.8497337500000000  0.3997342700000000   0.0396161300000000  0.1898823800000000  0.3997342700000000   0.1502662500000000  0.9603838700000000  0.3997342700000000   0.3729494600000000  0.5164004099999999  0.5664009400000001   0.1434509500000000  0.6270505399999999  0.5664009400000001   0.4835995900000000  0.8565490500000000  0.5664009400000001   0.1898823800000000  0.1502662500000000  0.6002657300000001   0.9603838700000000  0.8101176200000000  0.6002657300000001   0.8497337500000000  0.0396161300000000  0.6002657300000001   0.6270505399999999  0.4835995900000000  0.4335990600000000   0.8565490500000000  0.3729494600000000  0.4335990600000000   0.5164004099999999  0.1434509500000000  0.4335990600000000   0.4767842900000000  0.1830670800000000  0.7330676000000000   0.7062827899999999  0.5232157100000000  0.7330676000000000   0.8169329200000000  0.2937172100000000  0.7330676000000000   0.0396161300000000  0.8497337500000000  0.8997342699999999   0.8101176200000000  0.9603838700000000  0.8997342699999999   0.1502662500000000  0.1898823800000000  0.8997342699999999   0.8565490500000000  0.4835995900000000  0.9335990600000000   0.6270505399999999  0.1434509500000000  0.9335990600000000   0.5164004099999999  0.3729494600000000  0.9335990600000000   0.2937172100000000  0.8169329200000000  0.7669324000000000   0.5232157100000000  0.7062827899999999  0.7669324000000000   0.1830670800000000  0.4767842900000000  0.7669324000000000   0.1434509500000000  0.5164004099999999  0.0664009400000000   0.3729494600000000  0.8565490500000000  0.0664009400000000   0.4835995900000000  0.6270505399999999  0.0664009400000000   0.7062827899999999  0.1830670800000000  0.2330676000000000   0.4767842900000000  0.2937172100000000  0.2330676000000000   0.8169329200000000  0.5232157100000000  0.2330676000000000   0.5232157100000000  0.8169329200000000  0.2669324000000000   0.2937172100000000  0.4767842900000000  0.2669324000000000   0.1830670800000000  0.7062827899999999  0.2669324000000000   0.9603838700000000  0.1502662500000000  0.1002657300000000   0.1898823800000000  0.0396161300000000  0.1002657300000000   0.8497337500000000  0.8101176200000000  0.1002657300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     2 0.000 0.000 0.000