# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/472e265c-27e4-4ee4-8cd1-b37b4c578e64/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 Na5TiP2O9F / Pbca (61) / materials id 559314](https://mdr.nims.go.jp/datasets/b3898669-f2b0-47c2-a01a-4e6004dd4f6d)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 16P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 8F 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 Na Ti P O F 1.0 11.0196042999999992 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.6787992700000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.7403169999999992 Na Ti P O F 40 8 16 72 8Direct 0.2494399600000000 0.7570333200000000 0.3391240900000000 0.7505600400000000 0.2570333200000000 0.1608759100000000 0.7415501000000000 0.0017024900000000 0.6683452700000000 0.7494399600000000 0.7429666800000000 0.6608759100000000 0.0134325400000000 0.8742562600000000 0.2479901000000000 0.2584499000000000 0.9982975100000000 0.3316547300000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.7454613600000000 0.1254262200000000 0.4239783100000000 0.7415501000000000 0.4982975100000000 0.1683452700000000 0.4865674600000000 0.3742562600000000 0.2479901000000000 0.9865674600000000 0.3742562600000000 0.2520099000000000 0.2505600400000000 0.2570333200000000 0.3391240900000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 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0.0319451600000000 0.5205331799999999 0.7725848200000001 0.1270755400000000 0.7943869200000000 0.3774131600000000 0.3847396300000000 0.4210473600000000 0.1225868400000000 0.6152603700000000 0.9210473600000000 0.1225868400000000 0.8847396300000000 0.4210473600000000 0.8774131600000000 0.1152603700000000 0.5789526400000000 0.6225868400000000 0.6152603700000000 0.5789526400000000 0.3774131600000000 0.1152603700000000 0.9210473600000000 0.6225868400000000 0.8847396300000000 0.0789526400000000 0.8774131600000000 0.3847396300000000 0.0789526400000000vasp-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 1 2 0.000 0.000 0.000