# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9e2cb44-990b-496f-adb9-3bb5be4a7696/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 Bi5BrO7 / Cmce (64) / materials id 558302](https://mdr.nims.go.jp/datasets/2ce09793-5e6c-40dd-83fd-176c6416c211)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 8Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 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 Br O 1.0 16.0802119200000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.2756193299999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.0274835700000011 Bi Br O 40 8 56Direct 0.3317264700000000 0.2725198700000000 0.9404979500000000 0.0000000000000000 0.7094689100000000 0.8013963300000000 0.0000000000000000 0.2094689100000000 0.6986036700000000 0.3254703800000000 0.6993971299999999 0.8106073800000000 0.1745296200000000 0.8006028700000000 0.1893926200000000 0.1745296200000000 0.6993971299999999 0.6893926200000000 0.1745296200000000 0.3006028700000000 0.3106073800000000 0.3317264700000000 0.7725198700000000 0.5595020500000000 0.1682735300000000 0.7274801300000000 0.4404979500000000 0.1745296200000000 0.1993971300000000 0.8106073800000000 0.3254703800000000 0.8006028700000000 0.3106073800000000 0.1682735300000000 0.2274801300000000 0.0595020500000000 0.0000000000000000 0.7905310900000000 0.3013963300000000 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0.4179774500000000 0.4663563800000000 0.7529225900000001 0.0820225500000000 0.9663563800000000 0.7529225900000001 0.2500000000000000 0.5216067799999999 0.2500000000000000 0.3140822200000000 0.2824330100000000 0.8491948200000000 0.0820225500000000 0.0336436200000000 0.2470774100000000 0.1859177800000000 0.7824330100000000 0.8491948200000000 0.0820225500000000 0.4663563800000000 0.7470774099999999 0.3140822200000000 0.7824330100000000 0.6508051800000000 0.2032076800000000 0.6651284600000000 0.5509211000000001 0.2967923200000000 0.8348715400000000 0.4490789000000000 0.2032076800000000 0.3348715400000000 0.4490789000000000 0.8140822200000000 0.2175669900000000 0.1508051800000000 0.7500000000000000 0.9783932200000000 0.7500000000000000 0.6859177800000000 0.7175669900000000 0.1508051800000000 0.7500000000000000 0.5216067799999999 0.2500000000000000 0.9179774500000000 0.5336436200000000 0.2529225900000000 0.5820225500000000 0.0336436200000000 0.2529225900000000 0.6859177800000000 0.2175669900000000 0.3491948200000000 0.7032076800000000 0.6651284600000000 0.9490788999999999 0.8140822200000000 0.7175669900000000 0.3491948200000000 0.7967923200000000 0.6651284600000000 0.5509211000000001 0.7967923200000000 0.8348715400000000 0.0509211000000000 0.7500000000000000 0.4783932200000000 0.7500000000000000 0.9179774500000000 0.4663563800000000 0.7470774099999999 0.9179774500000000 0.0336436200000000 0.2470774100000000 0.7967923200000000 0.1651284600000000 0.9490788999999999 0.6859177800000000 0.7824330100000000 0.6508051800000000 0.7032076800000000 0.3348715400000000 0.0509211000000000 0.9179774500000000 0.9663563800000000 0.7529225900000001 0.5820225500000000 0.4663563800000000 0.7529225900000001 0.7500000000000000 0.0216067800000000 0.2500000000000000 0.8140822200000000 0.7824330100000000 0.8491948200000000 0.5820225500000000 0.5336436200000000 0.2470774100000000 0.6859177800000000 0.2824330100000000 0.8491948200000000 0.5820225500000000 0.9663563800000000 0.7470774099999999 0.8140822200000000 0.2824330100000000 0.6508051800000000 0.7032076800000000 0.1651284600000000 0.5509211000000001 0.7967923200000000 0.3348715400000000 0.4490789000000000 0.7032076800000000 0.8348715400000000 0.4490789000000000vasp-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 4 1 0.000 0.000 0.000