# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47f74153-fb35-4eb4-905d-1db2d7f89e4a/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 Ba3NaTaO6 / R-3c (167) / materials id 8961](https://mdr.nims.go.jp/datasets/d71b65b1-702e-44a7-954b-6190b34f47d1)

## 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>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ba Ta   1.0    10.2540305899999993    0.0000000000000000    0.0000000000000000    -5.1270153000000001    8.8802509900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9564997900000005 O Na Ba Ta  36   6  18   6Direct   0.1493113400000000  0.1688821600000000  0.4020507300000000   0.0195708400000000  0.8506886600000000  0.4020507300000000   0.8311178400000000  0.9804291600000000  0.4020507300000000   0.5173553300000000  0.3529041700000000  0.4312826000000000   0.8355488300000000  0.4826446700000000  0.4312826000000000   0.6470958300000000  0.1644511700000000  0.4312826000000000   0.8506886600000000  0.8311178400000000  0.5979492700000000   0.9804291600000000  0.1493113400000000  0.5979492700000000   0.1688821600000000  0.0195708400000000  0.5979492700000000   0.4826446700000000  0.6470958300000000  0.5687173999999999   0.3529041700000000  0.8355488300000000  0.5687173999999999   0.1644511700000000  0.5173553300000000  0.5687173999999999   0.8159780000000000  0.5022154999999999  0.7353840700000001   0.6862375000000001  0.1840220000000000  0.7353840700000001   0.4977845000000000  0.3137625000000000  0.7353840700000001   0.1840220000000000  0.6862375000000001  0.7646159299999999   0.5022154999999999  0.8159780000000000  0.7646159299999999   0.3137625000000000  0.4977845000000000  0.7646159299999999   0.5173553300000000  0.1644511700000000  0.9312826000000000   0.6470958300000000  0.4826446700000000  0.9312826000000000   0.8355488300000000  0.3529041700000000  0.9312826000000000   0.1493113400000000  0.9804291600000000  0.9020507300000000   0.0195708400000000  0.1688821600000000  0.9020507300000000   0.8311178400000000  0.8506886600000000  0.9020507300000000   0.4826446700000000  0.8355488300000000  0.0687174000000000   0.3529041700000000  0.5173553300000000  0.0687174000000000   0.1644511700000000  0.6470958300000000  0.0687174000000000   0.8506886600000000  0.0195708400000000  0.0979492700000000   0.1688821600000000  0.1493113400000000  0.0979492700000000   0.9804291600000000  0.8311178400000000  0.0979492700000000   0.1840220000000000  0.4977845000000000  0.2646159300000000   0.3137625000000000  0.8159780000000000  0.2646159300000000   0.5022154999999999  0.6862375000000001  0.2646159300000000   0.8159780000000000  0.3137625000000000  0.2353840700000000   0.6862375000000001  0.5022154999999999  0.2353840700000000   0.4977845000000000  0.1840220000000000  0.2353840700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3145528100000000  0.3333333300000000  0.5833333300000000   0.0187805200000000  0.6854471900000000  0.5833333300000000   0.3333333300000000  0.0187805200000000  0.4166666700000000   0.6854471900000000  0.6666666700000000  0.4166666700000000   0.9812194800000000  0.3145528100000000  0.4166666700000000   0.6666666700000000  0.9812194800000000  0.5833333300000000   0.9812194800000000  0.6666666700000000  0.9166666700000000   0.6854471900000000  0.0187805200000000  0.9166666700000000   0.0000000000000000  0.3521138600000000  0.7500000000000000   0.3521138600000000  0.0000000000000000  0.7500000000000000   0.6478861400000000  0.6478861400000000  0.7500000000000000   0.3333333300000000  0.3145528100000000  0.9166666700000000   0.6478861400000000  0.0000000000000000  0.2500000000000000   0.3521138600000000  0.3521138600000000  0.2500000000000000   0.6666666700000000  0.6854471900000000  0.0833333300000000   0.0187805200000000  0.3333333300000000  0.0833333300000000   0.3145528100000000  0.9812194800000000  0.0833333300000000   0.0000000000000000  0.6478861400000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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