# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb8bf0f5-8778-4c43-8ec7-73b8ba9fd038/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 Li6UO6 / R-3m (166) / materials id 8609](https://mdr.nims.go.jp/datasets/eb1fb11a-c9ac-4d9c-88cf-44808146b139)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 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 O U   1.0     8.3462577699999994    0.0000000000000000    0.0000000000000000    -4.1731288700000002    7.2280712600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3580538000000004 Li O U  18  18   3Direct   0.3333333300000000  0.3121612200000000  0.6666666700000000   0.6666666700000000  0.6878387800000000  0.3333333300000000   0.3121612200000000  0.9788278900000000  0.3333333300000000   0.0211721100000000  0.3333333300000000  0.3333333300000000   0.6878387800000000  0.0211721100000000  0.6666666700000000   0.9788278900000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.6454945500000000  0.0000000000000000   0.3333333300000000  0.0211721100000000  0.6666666700000000   0.9788278900000000  0.3121612200000000  0.6666666700000000   0.6878387800000000  0.6666666700000000  0.6666666700000000   0.3545054500000000  0.3545054500000000  0.0000000000000000   0.6454945500000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.9788278900000000  0.3333333300000000   0.0000000000000000  0.3545054500000000  0.0000000000000000   0.6454945500000000  0.6454945500000000  0.0000000000000000   0.3545054500000000  0.0000000000000000  0.0000000000000000   0.0211721100000000  0.6878387800000000  0.3333333300000000   0.3121612200000000  0.3333333300000000  0.3333333300000000   0.7904505700000000  0.5809011700000000  0.4791187000000000   0.2095494300000000  0.4190988300000000  0.5208813000000000   0.5809011700000000  0.7904505700000000  0.5208813000000000   0.2095494300000000  0.7904505700000000  0.5208813000000000   0.4190988300000000  0.2095494300000000  0.4791187000000000   0.7904505700000000  0.2095494300000000  0.4791187000000000   0.4571172400000000  0.9142345000000001  0.8124520300000000   0.8762160900000000  0.7524321700000001  0.8542146300000000   0.2475678300000000  0.1237839100000000  0.8542146300000000   0.8762160900000000  0.1237839100000000  0.8542146300000000   0.0857655000000000  0.5428827600000000  0.8124520300000000   0.4571172400000000  0.5428827600000000  0.8124520300000000   0.1237839100000000  0.2475678300000000  0.1457853700000000   0.5428827600000000  0.0857655000000000  0.1875479700000000   0.9142345000000001  0.4571172400000000  0.1875479700000000   0.5428827600000000  0.4571172400000000  0.1875479700000000   0.7524321700000001  0.8762160900000000  0.1457853700000000   0.1237839100000000  0.8762160900000000  0.1457853700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   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     3 0.000 0.000 0.000