# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a195f727-cacf-4b13-b6aa-ad7fb434c6ad/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 Bi6O5F8 / P2_1/c (14) / materials id 760370](https://mdr.nims.go.jp/datasets/a9ee00ad-beb5-4b11-b5a2-687051883de5)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 20O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 32F 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 5.8181354399999998 0.0000000000000000 -0.0023725800000000 0.0000000000000000 5.6482892099999997 0.0000000000000000 -0.1020280500000000 0.0000000000000000 33.8542505300000016 Bi O F 24 20 32Direct 0.2798336400000000 0.2522352600000000 0.0003852500000000 0.2798336400000000 0.2477647400000000 0.5003852500000000 0.2723290000000000 0.7136133400000000 0.2507507500000000 0.2723290000000000 0.7863866600000000 0.7507507500000000 0.2842134400000000 0.2691053800000000 0.3346153600000000 0.2928888000000000 0.2043247900000000 0.6655924400000000 0.2842134400000000 0.2308946200000000 0.8346153600000000 0.2928888000000000 0.2956752100000000 0.1655924400000000 0.2915592500000000 0.7300546400000000 0.0824948900000000 0.2906850200000000 0.7216016500000000 0.4167681000000000 0.2915592500000000 0.7699453600000000 0.5824948900000000 0.2906850200000000 0.7783983500000000 0.9167681000000000 0.7093149800000000 0.2216016500000000 0.0832319000000000 0.7084407500000001 0.2699453600000000 0.9175051100000000 0.7093149800000000 0.2783983500000000 0.5832319000000000 0.7084407500000001 0.2300546400000000 0.4175051100000000 0.7157865600000000 0.7691053800000001 0.1653846400000000 0.7071111999999999 0.7043247900000000 0.8344075600000000 0.7157865600000000 0.7308946199999999 0.6653846400000001 0.7071111999999999 0.7956752100000000 0.3344075600000000 0.7276710000000000 0.2863866600000000 0.7492492500000000 0.7276710000000000 0.2136133400000000 0.2492492500000000 0.7201663600000000 0.7522352600000000 0.4996147500000000 0.7201663600000000 0.7477647400000000 0.9996147500000000 0.4783284400000000 0.9921833000000000 0.2888582600000000 0.4783284400000000 0.5078167000000000 0.7888582600000000 0.4776467500000000 0.4893070200000000 0.8735098100000001 0.4844930400000000 0.4873781400000000 0.6279085200000001 0.4776467500000000 0.0106929800000000 0.3735098100000000 0.4844930400000000 0.0126218600000000 0.1279085200000000 0.4931817400000000 0.5119920200000000 0.5421203299999999 0.4931817400000000 0.9880079800000000 0.0421203300000000 0.4908213300000000 0.9860341200000000 0.4575470800000000 0.4908213300000000 0.5139658800000000 0.9575470800000000 0.5091786700000001 0.0139658800000000 0.5424529200000000 0.5068182600000000 0.4880079800000000 0.4578796700000000 0.5091786700000001 0.4860341200000000 0.0424529200000000 0.5068182600000000 0.0119920200000000 0.9578796700000000 0.5155069600000000 0.9873781400000000 0.8720914800000000 0.5223532500000000 0.9893070200000000 0.6264901899999999 0.5155069600000000 0.5126218600000000 0.3720914800000000 0.5223532500000000 0.5106929800000000 0.1264901900000000 0.5216715599999999 0.4921833000000000 0.2111417400000000 0.5216715599999999 0.0078167000000000 0.7111417400000000 0.0369125800000000 0.5584344999999999 0.0361192600000000 0.0203730300000000 0.5537227800000000 0.4621649100000000 0.0369125800000000 0.9415655000000001 0.5361192600000000 0.0203730300000000 0.9462772200000000 0.9621649100000000 0.0898639700000000 0.3735342300000000 0.1088665200000000 0.0952729600000000 0.3542174700000000 0.3917806300000000 0.0898639700000000 0.1264657700000000 0.6088665200000001 0.0952729600000000 0.1457825300000000 0.8917806300000000 0.1227892800000000 0.6689019800000000 0.1792120200000000 0.1335246300000000 0.6620368300000000 0.3166899200000000 0.1335246300000000 0.8379631700000000 0.8166899200000000 0.1227892800000000 0.8310980200000000 0.6792120200000000 0.1261020800000000 0.3308817300000000 0.2531466600000000 0.1261020800000000 0.1691182700000000 0.7531466600000000 0.4654943900000000 0.5061586300000001 0.7093690100000001 0.4654943900000000 0.9938413699999999 0.2093690100000000 0.5345056100000001 0.4938413700000000 0.2906309900000000 0.5345056100000001 0.0061586300000000 0.7906309900000000 0.8738979200000000 0.6691182700000000 0.7468533399999999 0.8738979200000000 0.8308817300000000 0.2468533400000000 0.8664753700000000 0.1620368300000000 0.1833100800000000 0.8772107200000000 0.3310980200000000 0.8207879800000000 0.8772107200000000 0.1689019800000000 0.3207879800000000 0.8664753700000000 0.3379631700000000 0.6833100800000000 0.9047270400000000 0.6457825300000000 0.6082193700000000 0.9047270400000000 0.8542174700000000 0.1082193700000000 0.9101360300000000 0.6264657700000000 0.8911334800000000 0.9101360300000000 0.8735342300000000 0.3911334800000000 0.9796269700000000 0.0537227800000000 0.0378350900000000 0.9630874200000000 0.0584345000000000 0.4638807400000000 0.9796269700000000 0.4462772200000000 0.5378350900000000 0.9630874200000000 0.4415655000000000 0.9638807400000000vasp-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 3 3 1 0.000 0.000 0.000