# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d4ab571-3ea1-4a09-a556-de3e7afcafe4/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 Bi19(O9F)3 / P6_3 (173) / materials id 759031](https://mdr.nims.go.jp/datasets/c6ac62b2-29c0-4c58-b21f-1ed6cde47c33)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 38Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 54O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 6F 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 Bi O F 1.0 12.7773651800000003 -0.0000000500000000 0.0000000000000000 -6.3886825399999996 11.0655228599999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.3371621699999992 Bi O F 38 54 6Direct 0.2997275400000000 0.2264844400000000 0.2443040700000000 0.2901114400000000 0.2167380000000000 0.5847585100000000 0.3058703800000000 0.2354721500000000 0.9157946600000000 0.5253754500000001 0.1362844100000000 0.2472517000000000 0.5278157700000000 0.1360228900000000 0.5810878900000001 0.5171895500000000 0.1340105300000000 0.9143679900000000 0.7735155600000000 0.0732431200000000 0.2443040700000000 0.7832620000000000 0.0733734400000000 0.5847585100000000 0.7645278500000000 0.0703982400000000 0.9157946600000000 0.0000000000000000 0.0000000000000000 0.3743759500000000 0.0000000000000000 0.0000000000000000 0.8743759500000000 0.6168209900000000 0.4828104500000000 0.9143679900000000 0.6082071200000000 0.4721842300000000 0.5810878900000001 0.6109089500000000 0.4746245500000000 0.2472517000000000 0.8639771100000000 0.3917928800000000 0.5810878900000001 0.8659894700000000 0.3831790100000000 0.9143679900000000 0.8637155900000000 0.3890910500000000 0.2472517000000000 0.0703982400000000 0.3058703800000000 0.4157946600000000 0.0733734400000000 0.2901114400000000 0.0847585100000000 0.0732431200000000 0.2997275400000000 0.7443040700000000 0.9296017599999999 0.6941296200000000 0.9157946600000000 0.9267568800000000 0.7002724600000000 0.2443040700000000 0.9266265600000000 0.7098885600000000 0.5847585100000000 0.1362844100000000 0.6109089500000000 0.7472517000000001 0.1340105300000000 0.6168209900000000 0.4143679900000000 0.1360228900000000 0.6082071200000000 0.0810878900000000 0.3831790100000000 0.5171895500000000 0.4143679900000000 0.3917928800000000 0.5278157700000000 0.0810878900000000 0.3890910500000000 0.5253754500000001 0.7472517000000001 0.2264844400000000 0.9267568800000000 0.7443040700000000 0.2167380000000000 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0.0596962300000000 0.4607633900000000 0.5762733000000000 0.0601677200000000 0.4536657000000000 0.9156531999999999 0.0602200700000000 0.4631310300000000 0.2515226000000000 0.8366602200000000 0.8265928499999999 0.2573761300000000 0.8256946100000000 0.8176277500000000 0.5745753400000000 0.8235918900000000 0.8102417100000000 0.9132764900000000 0.2694589400000000 0.3918951700000000 0.5895427300000000 0.2733093100000000 0.3941027300000000 0.2405061700000000 0.2737731400000000 0.3960480200000000 0.9135033500000000 0.0100673700000000 0.8366602200000000 0.7573761300000000 0.0080668700000000 0.8256946100000000 0.0745753400000000 0.0133501500000000 0.8235918900000000 0.4132764900000000 0.1207934200000000 0.7266906900000000 0.2405061700000000 0.1222748800000000 0.7262268599999999 0.9135033500000000 0.1224362100000000 0.7305410600000000 0.5895427300000000 0.5463343000000001 0.6065019899999999 0.9156531999999999 0.5368689700000000 0.5970890300000000 0.2515226000000000 0.5392366100000000 0.5989328400000000 0.5762733000000000 0.3934980100000000 0.9398322800000000 0.9156531999999999 0.4010671600000000 0.9403037700000000 0.5762733000000000 0.4029109700000000 0.9397799300000000 0.2515226000000000 0.6039519799999999 0.8777251200000000 0.9135033500000000 0.6058972700000000 0.8792065800000000 0.2405061700000000 0.6081048300000000 0.8775637900000000 0.5895427300000000 0.8265928499999999 0.9899326300000000 0.7573761300000000 0.8176277500000000 0.9919331300000001 0.0745753400000000 0.8102417100000000 0.9866498500000001 0.4132764900000000 0.6666666700000000 0.3333333300000000 0.4116462000000000 0.6666666700000000 0.3333333300000000 0.0848216900000000 0.6666666700000000 0.3333333300000000 0.7471793799999999 0.3333333300000000 0.6666666700000000 0.2471793800000000 0.3333333300000000 0.6666666700000000 0.9116462000000000 0.3333333300000000 0.6666666700000000 0.5848216900000001vasp-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