# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b525c8e-f100-4928-9a1e-0b65e512d222/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 Li8CeO6 / R-3 (148) / materials id 8611](https://mdr.nims.go.jp/datasets/ab7291e7-3c56-4a55-a53f-d3afd237ffea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 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>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   3</c><c>Ce</c><c>    140.11500000</c><c>     12.00000000</c><c>  PAW_PBE Ce 23Dec2003                  </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 Ce   1.0     5.5725881199999998    0.0000000000000000    0.0000000000000000    -2.7862940599999999    4.8260028699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.0049474799999984 Li O Ce  24  18   3Direct   0.3333333300000000  0.6666666700000000  0.3133568400000000   0.6473392600000001  0.6263047500000001  0.1236236100000000   0.9789654900000000  0.3526607400000000  0.1236236100000000   0.3736952500000000  0.0210345100000000  0.1236236100000000   0.0193274000000000  0.7070285800000000  0.2097097200000000   0.6877011800000000  0.9806726000000000  0.2097097200000000   0.3333333300000000  0.6666666700000000  0.0199764900000000   0.2929714200000000  0.3122988200000000  0.2097097200000000   0.0000000000000000  0.0000000000000000  0.6466901700000001   0.3140059300000000  0.9596380799999999  0.4569569400000000   0.6456321500000000  0.6859940700000000  0.4569569400000000   0.0403619200000000  0.3543678500000000  0.4569569400000000   0.6859940700000000  0.0403619200000000  0.5430430600000000   0.3543678500000000  0.3140059300000000  0.5430430600000000   0.0000000000000000  0.0000000000000000  0.3533098300000000   0.9596380799999999  0.6456321500000000  0.5430430600000000   0.6666666700000000  0.3333333300000000  0.9800235100000000   0.9806726000000000  0.2929714200000000  0.7902902800000000   0.3122988200000000  0.0193274000000000  0.7902902800000000   0.7070285800000000  0.6877011800000000  0.7902902800000000   0.3526607400000000  0.3736952500000000  0.8763763900000000   0.0210345100000000  0.6473392600000001  0.8763763900000000   0.6666666700000000  0.3333333300000000  0.6866431600000000   0.6263047500000001  0.9789654900000000  0.8763763900000000   0.3117642700000000  0.3267215600000000  0.0852428100000000   0.9933882300000000  0.3482906300000000  0.2480905300000000   0.3549024000000000  0.0066117700000000  0.2480905300000000   0.0149573000000000  0.6882357299999999  0.0852428100000000   0.6732784400000000  0.9850427000000000  0.0852428100000000   0.6517093700000001  0.6450975999999999  0.2480905300000000   0.9784309300000000  0.6600549000000000  0.4185761400000000   0.6600549000000000  0.6816239700000000  0.5814238600000000   0.0215690700000000  0.3399451000000000  0.5814238600000000   0.6816239700000000  0.0215690700000000  0.4185761400000000   0.3399451000000000  0.3183760300000000  0.4185761400000000   0.3183760300000000  0.9784309300000000  0.5814238600000000   0.6450975999999999  0.9933882300000000  0.7519094700000000   0.3267215600000000  0.0149573000000000  0.9147571900000000   0.6882357299999999  0.6732784400000000  0.9147571900000000   0.3482906300000000  0.3549024000000000  0.7519094700000000   0.0066117700000000  0.6517093700000001  0.7519094700000000   0.9850427000000000  0.3117642700000000  0.9147571900000000   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     4     4     1 0.000 0.000 0.000