# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdfeabdf-04a5-4289-9377-51dda4229596/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 BaTeF6 / Fdd2 (43) / materials id 556778](https://mdr.nims.go.jp/datasets/9d87ddb5-242b-46d4-9b3d-d0138a5928f4)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 16Te 127.60000000 6.00000000 PAW_PBE Te 08Apr2002 96F 18.99800000 7.00000000 PAW_PBE F 08Apr2002 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 Te F 1.0 15.1509700400000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.1815894999999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.8914352200000000 Ba Te F 16 16 96Direct 0.9228009699999999 0.6157094200000000 0.3295085500000000 0.5771990300000001 0.8842905800000000 0.3295085500000000 0.6728009699999999 0.6342905800000000 0.0795085500000000 0.8271990300000001 0.8657094200000000 0.0795085500000000 0.9228009699999999 0.1157094200000000 0.8295085500000000 0.5771990300000001 0.3842905800000000 0.8295085500000000 0.6728009699999999 0.1342905800000000 0.5795085500000000 0.8271990300000001 0.3657094200000000 0.5795085500000000 0.4228009700000000 0.6157094200000000 0.8295085500000000 0.0771990300000000 0.8842905800000000 0.8295085500000000 0.1728009700000000 0.6342905800000000 0.5795085500000000 0.3271990300000000 0.8657094200000000 0.5795085500000000 0.4228009700000000 0.1157094200000000 0.3295085500000000 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0.3326724300000000 0.1969025700000000 0.1168976300000000 0.4091538500000000 0.4589544000000000 0.3603041600000000 0.5165791600000000 0.1093267800000000 0.0758994500000000 0.7334208400000000 0.3593267800000000 0.3258994500000000 0.7665791600000000 0.1406732200000000 0.3258994500000000 0.8599861200000000 0.0484167300000000 0.1212990100000000 0.6673275700000000 0.3030974300000000 0.6168976300000000 0.6400138799999999 0.4515832700000000 0.1212990100000000 0.7449938300000001 0.0943020200000000 0.8752715100000000 0.4949938300000000 0.1556979800000000 0.6252715099999999 0.2550061700000000 0.4056979800000000 0.3752715100000000vasp-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 1 1 2 0.000 0.000 0.000