# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0c57237-8099-45bb-8a1a-a64e40b48e3c/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 Bi5IO7 / Ibca (73) / materials id 554445](https://mdr.nims.go.jp/datasets/5fbf4595-b0d7-42a5-bcb1-7b5ff8c5f34c)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 8I 126.90400000 7.00000000 PAW_PBE I 08Apr2002 56O 16.00000000 6.00000000 PAW_PBE O 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 I O 1.0 5.3070445199999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.9665829799999983 0.0000000000000000 0.0000000000000000 0.0000000000000000 16.2291092100000007 Bi I O 40 8 56Direct 0.7745344199999999 0.9391751400000000 0.3241793400000000 0.7787559500000000 0.1905386700000000 0.6690182900000000 0.2254655800000000 0.9391751400000000 0.8241793400000000 0.7254655800000001 0.9391751400000000 0.6758206600000001 0.7254655800000001 0.0608248600000000 0.8241793400000000 0.2787559500000000 0.8094613300000000 0.6690182900000000 0.7745344199999999 0.0608248600000000 0.1758206600000000 0.7787559500000000 0.6905386700000000 0.3309817100000000 0.2500000000000000 0.9494026900000000 0.5000000000000000 0.2745344200000000 0.0608248600000000 0.3241793400000000 0.2254655800000000 0.0608248600000000 0.6758206600000001 0.7500000000000000 0.5505973100000000 0.5000000000000000 0.7212440500000000 0.6905386700000000 0.6690182900000000 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0.7041030600000000 0.5013924800000000 0.5000000000000000 0.2500000000000000 0.9891398800000000 0.5020758599999999 0.9182766400000000 0.3088930100000000 0.4011777300000000 0.3131445300000000 0.0108601200000000 0.5020758599999999 0.4182766400000000vasp-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 4 1 1 0.000 0.000 0.000