# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c19ef54-f600-489a-846b-d406b3375eaf/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 Ti3(BiO3)4 / Aea2 (41) / materials id 23427](https://mdr.nims.go.jp/datasets/a1f11f44-3d42-41c9-a545-d113557d46f7) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 1 4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 12Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 16Bi 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 O Ti Bi 1.0 5.4121329400000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 32.7490021899999988 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.4416403400000002 O Ti Bi 48 12 16Direct 0.3008521400000000 0.1243061500000000 0.6394405800000000 0.6991478600000001 0.3756938500000000 0.1394405800000000 0.1991478600000000 0.1243061500000000 0.1394405800000000 0.8008521399999999 0.3756938500000000 0.6394405800000000 0.7775401700000000 0.1093898800000000 0.7118943300000000 0.2224598300000000 0.3906101200000000 0.2118943300000000 0.7224598300000000 0.1093898800000000 0.2118943300000000 0.2775401700000000 0.3906101200000000 0.7118943300000000 0.5610396900000000 0.1804218000000000 0.9490683800000000 0.4389603100000000 0.3195782000000000 0.4490683800000000 0.9389603100000000 0.1804218000000000 0.4490683800000000 0.0610396900000000 0.3195782000000000 0.9490683800000000 0.4257719600000000 0.0585920000000000 0.9149756900000000 0.5742280399999999 0.4414080000000000 0.4149756900000000 0.2465590600000000 0.4900249700000000 0.6832785600000000 0.7534409399999999 0.0099750300000000 0.1832785600000000 0.2534409400000000 0.4900249700000000 0.1832785600000000 0.7465590600000001 0.0099750300000000 0.6832785600000000 0.2439418800000000 0.2489602500000000 0.2513201400000000 0.7560581200000001 0.2510397500000000 0.7513201400000000 0.2560581200000000 0.2489602500000000 0.7513201400000000 0.7439418799999999 0.2510397500000000 0.2513201400000000 0.9257719600000001 0.4414080000000000 0.9149756900000000 0.0742280400000000 0.0585920000000000 0.4149756900000000 0.3008521400000000 0.6243061500000000 0.1394405800000000 0.6991478600000001 0.8756938500000000 0.6394405800000000 0.1991478600000000 0.6243061500000000 0.6394405800000000 0.8008521399999999 0.8756938500000000 0.1394405800000000 0.7775401700000000 0.6093898799999999 0.2118943300000000 0.2224598300000000 0.8906101200000001 0.7118943300000000 0.7224598300000000 0.6093898799999999 0.7118943300000000 0.2775401700000000 0.8906101200000001 0.2118943300000000 0.5610396900000000 0.6804218000000000 0.4490683800000000 0.4389603100000000 0.8195782000000000 0.9490683800000000 0.9389603100000000 0.6804218000000000 0.9490683800000000 0.0610396900000000 0.8195782000000000 0.4490683800000000 0.4257719600000000 0.5585920000000000 0.4149756900000000 0.5742280399999999 0.9414080000000000 0.9149756900000000 0.2465590600000000 0.9900249700000000 0.1832785600000000 0.7534409399999999 0.5099750300000000 0.6832785600000000 0.2534409400000000 0.9900249700000000 0.6832785600000000 0.7465590600000001 0.5099750300000000 0.1832785600000000 0.2439418800000000 0.7489602500000000 0.7513201400000000 0.7560581200000001 0.7510397500000000 0.2513201400000000 0.2560581200000000 0.7489602500000000 0.2513201400000000 0.7439418799999999 0.7510397500000000 0.7513201400000000 0.9257719600000001 0.9414080000000000 0.4149756900000000 0.0742280400000000 0.5585920000000000 0.9149756900000000 0.4961480300000000 0.1275287200000000 0.9535001700000000 0.5038519699999999 0.3724712800000000 0.4535001700000000 0.0038519700000000 0.1275287200000000 0.4535001700000000 0.9961480300000000 0.3724712800000000 0.9535001700000000 0.5000000000000000 0.0000000000000000 0.9629612600000000 0.0000000000000000 0.0000000000000000 0.4629612600000000 0.4961480300000000 0.6275287199999999 0.4535001700000000 0.5038519699999999 0.8724712800000000 0.9535001700000000 0.0038519700000000 0.6275287199999999 0.9535001700000000 0.9961480300000000 0.8724712800000000 0.4535001700000000 0.5000000000000000 0.5000000000000000 0.4629612600000000 0.0000000000000000 0.5000000000000000 0.9629612600000000 0.9783125100000000 0.2110652200000000 0.0196013900000000 0.0216874900000000 0.2889347800000000 0.5196013900000001 0.5216874899999999 0.2110652200000000 0.5196013900000001 0.4783125100000000 0.2889347800000000 0.0196013900000000 0.9963961800000000 0.0657762000000000 0.9985401300000000 0.0036038200000000 0.4342238000000000 0.4985401300000000 0.5036038199999999 0.0657762000000000 0.4985401300000000 0.4963961800000000 0.4342238000000000 0.9985401300000000 0.9783125100000000 0.7110652200000001 0.5196013900000001 0.0216874900000000 0.7889347799999999 0.0196013900000000 0.5216874899999999 0.7110652200000001 0.0196013900000000 0.4783125100000000 0.7889347799999999 0.5196013900000001 0.9963961800000000 0.5657762000000000 0.4985401300000000 0.0036038200000000 0.9342238000000000 0.9985401300000000 0.5036038199999999 0.5657762000000000 0.9985401300000000 0.4963961800000000 0.9342238000000000 0.4985401300000000vasp-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 4 0.000 0.000 0.000