# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb9478f8-6bba-40d4-8fbc-c1c1f20b3829/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 Rb5Nb3OF18 / I4cm (108) / materials id 540995](https://mdr.nims.go.jp/datasets/0a02649c-ce9a-4ff8-9ff5-0af2569ca909)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 20Rb 85.46800000 7.00000000 PAW_PBE Rb_pv 06Sep2000 4O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 72F 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 Nb Rb O F 1.0 15.5282464800000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.5282464800000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.8710510300000003 Nb Rb O F 12 20 4 72Direct 0.3441463900000000 0.1558536100000000 0.0020168800000000 0.3441463900000000 0.8441463900000000 0.5020168800000000 0.6558536100000000 0.1558536100000000 0.5020168800000000 0.6558536100000000 0.8441463900000000 0.0020168800000000 0.0000000000000000 0.0000000000000000 0.7327546600000000 0.0000000000000000 0.0000000000000000 0.2327546600000000 0.8441463900000000 0.6558536100000000 0.5020168800000000 0.8441463900000000 0.3441463900000000 0.0020168800000000 0.1558536100000000 0.6558536100000000 0.0020168800000000 0.1558536100000000 0.3441463900000000 0.5020168800000000 0.5000000000000000 0.5000000000000000 0.2327546600000000 0.5000000000000000 0.5000000000000000 0.7327546600000000 0.5000000000000000 0.0000000000000000 0.7394116800000000 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0.0722102500000000 0.8907851500000000 0.2309492000000000 0.0722102500000000 0.1092148500000000 0.7690508000000000 0.0722102500000000 0.7309492000000000 0.6092148500000000 0.5722102499999999 0.2690508000000000 0.3907851500000000 0.5722102499999999 0.2403058700000000 0.2596941300000000 0.4152597000000000 0.2403058700000000 0.7403058700000000 0.9152597000000000 0.7596941300000000 0.2596941300000000 0.9152597000000000 0.7596941300000000 0.7403058700000000 0.4152597000000000vasp-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 3 0.000 0.000 0.000