# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75fd21ac-d984-43e0-89f3-19e414b5b44c/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 Bi3B5O12 / Pnma (62) / materials id 23549](https://mdr.nims.go.jp/datasets/70438a8d-3b33-48ca-a53a-873fd0885751) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 20B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 12Bi 208.98000000 5.00000000 PAW_PBE Bi 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 B O Bi 1.0 6.5588811199999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.7510775599999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 18.3849866199999994 B O Bi 20 48 12Direct 0.4310956500000000 0.2500000000000000 0.1110713300000000 0.9310956500000001 0.2500000000000000 0.3889286700000000 0.5689043499999999 0.7500000000000000 0.8889286700000000 0.0689043500000000 0.7500000000000000 0.6110713300000000 0.6270577399999999 0.9045526000000000 0.7677591900000000 0.1270577400000000 0.5954474000000001 0.7322408100000000 0.3729422600000000 0.4045526000000000 0.2322408100000000 0.8729422600000000 0.0954474000000000 0.2677591900000000 0.3729422600000000 0.0954474000000000 0.2322408100000000 0.8729422600000000 0.4045526000000000 0.2677591900000000 0.6270577399999999 0.5954474000000001 0.7677591900000000 0.1270577400000000 0.9045526000000000 0.7322408100000000 0.3303151700000000 0.2500000000000000 0.9804173700000000 0.8303151700000000 0.2500000000000000 0.5195826299999999 0.6696848300000000 0.7500000000000000 0.0195826300000000 0.1696848300000000 0.7500000000000000 0.4804173700000000 0.7029696599999999 0.2500000000000000 0.0119184900000000 0.2029696600000000 0.2500000000000000 0.4880815100000000 0.2970303400000000 0.7500000000000000 0.9880815100000000 0.7970303400000001 0.7500000000000000 0.5119184900000000 0.2731554300000000 0.2500000000000000 0.0529489400000000 0.7731554300000000 0.2500000000000000 0.4470510600000000 0.7268445700000000 0.7500000000000000 0.9470510599999999 0.2268445700000000 0.7500000000000000 0.5529489400000001 0.3847020900000000 0.2500000000000000 0.2703209600000000 0.8847020900000000 0.2500000000000000 0.2296790400000000 0.6152979100000000 0.7500000000000000 0.7296790399999999 0.1152979100000000 0.7500000000000000 0.7703209600000001 0.6338701700000000 0.2500000000000000 0.0866668400000000 0.1338701700000000 0.2500000000000000 0.4133331600000000 0.3661298300000000 0.7500000000000000 0.9133331600000000 0.8661298300000000 0.7500000000000000 0.5866668400000000 0.5286647799999999 0.2500000000000000 0.9591979600000000 0.0286647800000000 0.2500000000000000 0.5408020400000000 0.4713352200000000 0.7500000000000000 0.0408020400000000 0.9713352200000001 0.7500000000000000 0.4591979600000000 0.6175892300000000 0.9067869600000000 0.8428479100000000 0.1175892300000000 0.5932130400000000 0.6571520900000001 0.3824107700000000 0.4067869600000000 0.1571520900000000 0.8824107700000000 0.0932130400000000 0.3428479100000000 0.3824107700000000 0.0932130400000000 0.1571520900000000 0.8824107700000000 0.4067869600000000 0.3428479100000000 0.6175892300000000 0.5932130400000000 0.8428479100000000 0.1175892300000000 0.9067869600000000 0.6571520900000001 0.6445550000000000 0.0566087300000000 0.7317634399999999 0.1445550000000000 0.4433912700000000 0.7682365600000001 0.3554450000000000 0.5566087300000000 0.2682365600000000 0.8554450000000000 0.9433912700000000 0.2317634400000000 0.3554450000000000 0.9433912700000000 0.2682365600000000 0.8554450000000000 0.5566087300000000 0.2317634400000000 0.6445550000000000 0.4433912700000000 0.7317634399999999 0.1445550000000000 0.0566087300000000 0.7682365600000001 0.1755291800000000 0.9084908600000000 0.9999395900000000 0.6755291800000001 0.5915091400000000 0.5000604100000000 0.8244708199999999 0.4084908600000000 0.0000604100000000 0.3244708200000000 0.0915091400000000 0.4999395900000000 0.8244708199999999 0.0915091400000000 0.0000604100000000 0.3244708200000000 0.4084908600000000 0.4999395900000000 0.1755291800000000 0.5915091400000000 0.9999395900000000 0.6755291800000001 0.9084908600000000 0.5000604100000000 0.8398635999999999 0.2500000000000000 0.8510981500000000 0.3398636000000000 0.2500000000000000 0.6489018500000000 0.1601364000000000 0.7500000000000000 0.1489018500000000 0.6601364000000001 0.7500000000000000 0.3510981500000000 0.1859929100000000 0.2500000000000000 0.9246673200000000 0.6859929100000000 0.2500000000000000 0.5753326800000000 0.8140070900000000 0.7500000000000000 0.0753326800000000 0.3140070900000000 0.7500000000000000 0.4246673200000000 0.9844355600000000 0.0150997300000000 0.9027266600000000 0.4844355600000000 0.4849002700000000 0.5972733400000000 0.0155644400000000 0.5150997300000000 0.0972733400000000 0.5155644400000000 0.9849002700000000 0.4027266600000000 0.0155644400000000 0.9849002700000000 0.0972733400000000 0.5155644400000000 0.5150997300000000 0.4027266600000000 0.9844355600000000 0.4849002700000000 0.9027266600000000 0.4844355600000000 0.0150997300000000 0.5972733400000000 0.5350805800000000 0.2500000000000000 0.8143217800000000 0.0350805800000000 0.2500000000000000 0.6856782200000000 0.4649194200000000 0.7500000000000000 0.1856782200000000 0.9649194200000000 0.7500000000000000 0.3143217800000000vasp-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