# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e4579d8-93e5-4600-a0ee-0af4c4f109c0/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 Ba3NaRuO6 / R-3c (167) / materials id 9745](https://mdr.nims.go.jp/datasets/86e119c7-d8a0-4c35-b296-fefb10cb7fde)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Na Ru Ba   1.0    10.0756570500000002    0.0000000000000000    0.0000000000000000    -5.0378285299999996    8.7257749699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8499393400000006 O Na Ru Ba  36   6   6  18Direct   0.8327433000000000  0.3490687500000000  0.9315445600000000   0.5163254400000000  0.1672567000000000  0.9315445600000000   0.6509312500000000  0.4836745600000000  0.9315445600000000   0.0157354100000000  0.1660766300000000  0.9017887700000000   0.1503412300000000  0.9842645900000000  0.9017887700000000   0.8339233699999999  0.8496587700000000  0.9017887700000000   0.5005900400000001  0.3175979200000000  0.7351221000000000   0.8170078900000000  0.4994099600000000  0.7351221000000000   0.6824020800000000  0.1829921100000000  0.7351221000000000   0.3175979200000000  0.5005900400000001  0.7648779000000000   0.4994099600000000  0.8170078900000000  0.7648779000000000   0.1829921100000000  0.6824020800000000  0.7648779000000000   0.4994099600000000  0.6824020800000000  0.2648779000000000   0.1829921100000000  0.5005900400000001  0.2648779000000000   0.3175979200000000  0.8170078900000000  0.2648779000000000   0.6824020800000000  0.4994099600000000  0.2351221000000000   0.8170078900000000  0.3175979200000000  0.2351221000000000   0.5005900400000001  0.1829921100000000  0.2351221000000000   0.1672567000000000  0.6509312500000000  0.0684554400000000   0.4836745600000000  0.8327433000000000  0.0684554400000000   0.3490687500000000  0.5163254400000000  0.0684554400000000   0.9842645900000000  0.8339233699999999  0.0982112300000000   0.1660766300000000  0.1503412300000000  0.0982112300000000   0.8496587700000000  0.0157354100000000  0.0982112300000000   0.1660766300000000  0.0157354100000000  0.5982112300000000   0.8496587700000000  0.8339233699999999  0.5982112300000000   0.9842645900000000  0.1503412300000000  0.5982112300000000   0.3490687500000000  0.8327433000000000  0.5684554399999999   0.4836745600000000  0.6509312500000000  0.5684554399999999   0.1672567000000000  0.5163254400000000  0.5684554399999999   0.8339233699999999  0.9842645900000000  0.4017887700000000   0.1503412300000000  0.1660766300000000  0.4017887700000000   0.0157354100000000  0.8496587700000000  0.4017887700000000   0.6509312500000000  0.1672567000000000  0.4315445600000000   0.8327433000000000  0.4836745600000000  0.4315445600000000   0.5163254400000000  0.3490687500000000  0.4315445600000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3570272600000000  0.7500000000000000   0.3570272600000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.3096394000000000  0.9166666700000000   0.9763060700000000  0.6666666700000000  0.9166666700000000   0.6429727400000000  0.6429727400000000  0.7500000000000000   0.6903606000000000  0.0236939300000000  0.9166666700000000   0.6666666700000000  0.6903606000000000  0.0833333300000000   0.0236939300000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.6429727400000000  0.2500000000000000   0.6429727400000000  0.0000000000000000  0.2500000000000000   0.3096394000000000  0.9763060700000000  0.0833333300000000   0.3570272600000000  0.3570272600000000  0.2500000000000000   0.3333333300000000  0.0236939300000000  0.4166666700000000   0.6903606000000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.9763060700000000  0.5833333300000000   0.3096394000000000  0.3333333300000000  0.5833333300000000   0.9763060700000000  0.3096394000000000  0.4166666700000000   0.0236939300000000  0.6903606000000000  0.5833333300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     2     2 0.000 0.000 0.000