# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f1d11c3-9b0d-423e-85ea-20163195c152/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 Ba3Nb2O8 / R-3m (166) / materials id 542201](https://mdr.nims.go.jp/datasets/57311577-38d1-4d24-9ffc-0057e859df5b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ba Nb O   1.0     6.0464510799999998    0.0000000000000000    0.0000000000000000    -3.0232255399999999    5.2363802399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.3964440300000014 Ba Nb O   9   6  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.1338618000000000   0.0000000000000000  0.0000000000000000  0.1994715300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.4671951300000000   0.6666666700000000  0.3333333300000000  0.5328048700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.8005284699999999   0.3333333300000000  0.6666666700000000  0.8661382000000000   0.3333333300000000  0.6666666700000000  0.0726881400000000   0.3333333300000000  0.6666666700000000  0.2606452000000000   0.0000000000000000  0.0000000000000000  0.4060214700000000   0.0000000000000000  0.0000000000000000  0.5939785300000000   0.6666666700000000  0.3333333300000000  0.7393548000000000   0.6666666700000000  0.3333333300000000  0.9273118600000000   0.6701258000000000  0.8350629000000001  0.1017742700000000   0.1649371000000000  0.8350629000000001  0.1017742700000000   0.1649371000000000  0.3298742000000000  0.1017742700000000   0.9965408700000000  0.4982704300000000  0.2315590700000000   0.5017295700000000  0.4982704300000000  0.2315590700000000   0.5017295700000000  0.0034591300000000  0.2315590700000000   0.0000000000000000  0.0000000000000000  0.3193738600000000   0.6666666700000000  0.3333333300000000  0.0139594700000000   0.3367924700000000  0.1683962300000000  0.4351076000000000   0.8316037700000000  0.1683962300000000  0.4351076000000000   0.8316037700000000  0.6632075300000000  0.4351076000000000   0.6632075300000000  0.8316037700000000  0.5648924000000000   0.1683962300000000  0.8316037700000000  0.5648924000000000   0.1683962300000000  0.3367924700000000  0.5648924000000000   0.6666666700000000  0.3333333300000000  0.6527071900000000   0.3333333300000000  0.6666666700000000  0.3472928100000000   0.0034591300000000  0.5017295700000000  0.7684409300000000   0.4982704300000000  0.5017295700000000  0.7684409300000000   0.4982704300000000  0.9965408700000000  0.7684409300000000   0.3298742000000000  0.1649371000000000  0.8982257300000001   0.8350629000000001  0.1649371000000000  0.8982257300000001   0.8350629000000001  0.6701258000000000  0.8982257300000001   0.3333333300000000  0.6666666700000000  0.9860405300000000   0.0000000000000000  0.0000000000000000  0.6806261400000000vasp-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     4     4     1 0.000 0.000 0.000