# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3c7559c-237d-4ad9-b560-73f978f9e033/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 Sr5B3BrO9 / C222_1 (20) / materials id 560233](https://mdr.nims.go.jp/datasets/0fb3490f-ee7b-4d68-8aea-11158f5a7660) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40Sr 87.62000000 10.00000000 PAW_PBE Sr_sv 07Sep2000 24B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 8Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 72O 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 Sr B Br O 1.0 10.0156234899999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.1042175400000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.5198786399999999 Sr B Br O 20 12 4 36Direct 0.2581883900000000 0.0000000000000000 0.5000000000000000 0.6368297100000000 0.1300738300000000 0.4285687300000000 0.0000000000000000 0.8635495200000000 0.2500000000000000 0.0000000000000000 0.1348556300000000 0.2500000000000000 0.3631702900000000 0.8699261700000001 0.9285687300000000 0.7418116100000001 0.0000000000000000 0.0000000000000000 0.3631702900000000 0.1300738300000000 0.0714312700000000 0.0000000000000000 0.1364504800000000 0.7500000000000000 0.0000000000000000 0.8651443700000000 0.7500000000000000 0.6368297100000000 0.8699261700000001 0.5714312699999999 0.7581883899999999 0.5000000000000000 0.5000000000000000 0.1368297100000000 0.6300738299999999 0.4285687300000000 0.5000000000000000 0.3635495200000000 0.2500000000000000 0.5000000000000000 0.6348556300000000 0.2500000000000000 0.8631702900000000 0.3699261700000000 0.9285687300000000 0.2418116100000000 0.5000000000000000 0.0000000000000000 0.8631702900000000 0.6300738299999999 0.0714312700000000 0.5000000000000000 0.6364504799999999 0.7500000000000000 0.5000000000000000 0.3651443700000000 0.7500000000000000 0.1368297100000000 0.3699261700000000 0.5714312699999999 0.8720936800000000 0.0000000000000000 0.5000000000000000 0.1279063200000000 0.0000000000000000 0.0000000000000000 0.8048634000000000 0.2884383600000000 0.5272624400000000 0.8048634000000000 0.7115616400000000 0.4727375600000000 0.1951366000000000 0.7115616400000000 0.0272624400000000 0.1951366000000000 0.2884383600000000 0.9727375600000000 0.3720936800000000 0.5000000000000000 0.5000000000000000 0.6279063200000000 0.5000000000000000 0.0000000000000000 0.3048634000000000 0.7884383600000000 0.5272624400000000 0.3048634000000000 0.2115616400000000 0.4727375600000000 0.6951366000000000 0.2115616400000000 0.0272624400000000 0.6951366000000000 0.7884383600000000 0.9727375600000000 0.0000000000000000 0.5602174900000000 0.7500000000000000 0.0000000000000000 0.4397825100000000 0.2500000000000000 0.5000000000000000 0.0602174900000000 0.7500000000000000 0.5000000000000000 0.9397825100000000 0.2500000000000000 0.9883515300000000 0.0000000000000000 0.0000000000000000 0.1931465300000000 0.9980635700000000 0.8377838300000000 0.8279401399999999 0.8107536100000000 0.0145729700000000 0.1720598600000000 0.1892463900000000 0.5145729700000000 0.1720598600000000 0.8107536100000000 0.4854270300000000 0.8569224600000001 0.7999937600000000 0.5139273500000000 0.8569224600000001 0.2000062400000000 0.4860726500000000 0.1430775400000000 0.2000062400000000 0.0139273500000000 0.0116484700000000 0.0000000000000000 0.5000000000000000 0.1167217600000000 0.3537625700000000 0.8846818400000001 0.1430775400000000 0.7999937600000000 0.9860726500000000 0.8068534700000000 0.0019364300000000 0.3377838300000000 0.1167217600000000 0.6462374300000000 0.1153181600000000 0.8068534700000000 0.9980635700000000 0.6622161700000000 0.8832782400000000 0.3537625700000000 0.6153181599999999 0.8279401399999999 0.1892463900000000 0.9854270300000000 0.1931465300000000 0.0019364300000000 0.1622161700000000 0.8832782400000000 0.6462374300000000 0.3846818400000000 0.4883515300000000 0.5000000000000000 0.0000000000000000 0.6931465299999999 0.4980635700000000 0.8377838300000000 0.3279401400000000 0.3107536100000000 0.0145729700000000 0.6720598600000001 0.6892463900000000 0.5145729700000000 0.6720598600000001 0.3107536100000000 0.4854270300000000 0.3569224600000000 0.2999937600000000 0.5139273500000000 0.3569224600000000 0.7000062400000000 0.4860726500000000 0.6430775399999999 0.7000062400000000 0.0139273500000000 0.5116484700000000 0.5000000000000000 0.5000000000000000 0.6167217600000000 0.8537625700000000 0.8846818400000001 0.6430775399999999 0.2999937600000000 0.9860726500000000 0.3068534700000000 0.5019364300000000 0.3377838300000000 0.6167217600000000 0.1462374300000000 0.1153181600000000 0.3068534700000000 0.4980635700000000 0.6622161700000000 0.3832782400000000 0.8537625700000000 0.6153181599999999 0.3279401400000000 0.6892463900000000 0.9854270300000000 0.6931465299999999 0.5019364300000000 0.1622161700000000 0.3832782400000000 0.1462374300000000 0.3846818400000000vasp-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 1 3 0.000 0.000 0.000