# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6ce0c34d-7288-4ef6-a012-a6ce929c590c/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 BaBi2(B2O5)2 / P2_1/c (14) / materials id 560550](https://mdr.nims.go.jp/datasets/86cd7418-d1a8-4b47-a0f8-95e4ff5295d1)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 16Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 32B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 80O 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 Ba Bi B O 1.0 10.1998011300000009 0.0000000000000000 -0.0164648200000000 0.0000000000000000 6.3849965299999996 0.0000000000000000 -2.8555509300000002 0.0000000000000000 11.9797322899999994 Ba Bi B O 4 8 16 40Direct 0.6276190300000000 0.5943857500000000 0.3749404700000000 0.6276190300000000 0.9056142500000000 0.8749404700000000 0.3723809700000000 0.4056142500000000 0.6250595299999999 0.3723809700000000 0.0943857500000000 0.1250595300000000 0.7730886100000001 0.1460579900000000 0.6275410800000000 0.9797591000000000 0.6811718300000000 0.6144236900000000 0.2269113900000000 0.8539420100000000 0.3724589200000000 0.9797591000000000 0.8188281700000000 0.1144236900000000 0.7730886100000001 0.3539420100000000 0.1275410800000000 0.0202409000000000 0.3188281700000000 0.3855763100000000 0.0202409000000000 0.1811718300000000 0.8855763100000000 0.2269113900000000 0.6460579900000001 0.8724589200000000 0.2813896200000000 0.9125244600000000 0.6684659900000001 0.1093073000000000 0.2009081500000000 0.6667659500000001 0.3021224900000000 0.1263787600000000 0.8408767400000000 0.3021224900000000 0.3736212400000000 0.3408767400000000 0.5054822000000000 0.8891821800000000 0.6028641900000000 0.2813896200000000 0.5874755400000000 0.1684659900000000 0.7186103800000000 0.4125244600000000 0.8315340099999999 0.1093073000000000 0.2990918500000000 0.1667659500000000 0.7186103800000000 0.0874755400000000 0.3315340100000000 0.8906927000000000 0.7990918499999999 0.3332340500000000 0.8906927000000000 0.7009081500000001 0.8332340499999999 0.6978775100000000 0.8736212400000000 0.1591232600000000 0.5054822000000000 0.6108178200000001 0.1028641900000000 0.4945178000000000 0.1108178200000000 0.3971358100000000 0.4945178000000000 0.3891821800000000 0.8971358100000000 0.6978775100000000 0.6263787599999999 0.6591232600000000 0.9968025900000000 0.9126724300000000 0.2934452300000000 0.3717296200000000 0.6660787900000000 0.0957015800000000 0.2088628900000000 0.2152384900000000 0.2727814900000000 0.5888117700000000 0.7668847500000000 0.0757955700000000 0.4453159800000000 0.5806212700000000 0.8617633300000000 0.4453159800000000 0.9193787300000000 0.3617633300000000 0.0031974100000000 0.4126724300000000 0.2065547700000000 0.4111882300000000 0.2668847500000000 0.4242044300000000 0.7911371100000000 0.7152384899999999 0.2272185100000000 0.9433151000000000 0.6280572900000000 0.4098757400000000 0.0566849000000000 0.1280572900000000 0.0901242600000000 0.7891543300000000 0.2232803400000000 0.8028860500000000 0.6282703800000000 0.1660787900000000 0.4042984200000000 0.8150324300000000 0.9363476700000000 0.3941966300000000 0.5546840200000001 0.0806212700000000 0.6382366700000000 0.7891543300000000 0.2767196600000000 0.3028860500000000 0.0031974100000000 0.0873275700000000 0.7065547700000000 0.7726242300000000 0.4956473100000000 0.5946180900000000 0.3717296200000000 0.8339212100000000 0.5957015800000001 0.2108456700000000 0.7232803400000001 0.6971139500000000 0.2088628900000000 0.2847615100000000 0.7727814900000000 0.3662719000000000 0.0052521600000000 0.7683894400000000 0.7911371100000000 0.7847615100000001 0.7272185099999999 0.7726242300000000 0.0043526900000000 0.0946180900000000 0.0566849000000000 0.3719427100000000 0.5901242600000001 0.6282703800000000 0.3339212100000000 0.9042984200000000 0.9433151000000000 0.8719427100000000 0.9098757400000000 0.5888117700000000 0.7331152500000000 0.5757955699999999 0.6337281000000000 0.5052521600000000 0.7316105600000000 0.2108456700000000 0.7767196600000000 0.1971139500000000 0.4111882300000000 0.2331152500000000 0.9242044300000000 0.2273757700000000 0.5043526899999999 0.4053819100000000 0.6337281000000000 0.9947478400000000 0.2316105600000000 0.5546840200000001 0.4193787300000000 0.1382366700000000 0.8150324300000000 0.5636523300000000 0.8941966300000000 0.9968025900000000 0.5873275700000000 0.7934452300000000 0.1849675700000000 0.4363476700000000 0.1058033700000000 0.1849675700000000 0.0636523300000000 0.6058033700000001 0.3662719000000000 0.4947478400000000 0.2683894400000000 0.2273757700000000 0.9956473100000000 0.9053819100000000vasp-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 3 2 0.000 0.000 0.000