# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6be9717-98e0-430d-9a3c-eec791d7b297/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 / Cc (9) / materials id 558277](https://mdr.nims.go.jp/datasets/cf58090e-6466-4005-93e5-95f51c6cecab)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 4 4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 16Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 48O 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 Ti Bi O 1.0 32.9601972000000032 0.0000000000000000 0.0218231600000000 0.0000000000000000 5.3752832399999999 0.0000000000000000 -0.0044033600000000 0.0000000000000000 5.4186424799999999 Ti Bi O 12 16 48Direct 0.2482893200000000 0.7538093800000000 0.5207752800000001 0.1217030800000000 0.7535943700000001 0.5297426900000000 0.8788913000000000 0.7488598500000000 0.0258914000000000 0.8788913000000000 0.2511401500000000 0.5258914000000000 0.1217030800000000 0.2464056300000000 0.0297426900000000 0.2482893200000000 0.2461906200000000 0.0207752800000000 0.7482893200000000 0.2538093800000000 0.5207752800000001 0.6217030800000001 0.2535943700000000 0.5297426900000000 0.3788913000000000 0.2488598500000000 0.0258914000000000 0.3788913000000000 0.7511401500000000 0.5258914000000000 0.6217030800000001 0.7464056299999999 0.0297426900000000 0.7482893200000000 0.7461906200000000 0.0207752800000000 0.0403981900000000 0.2584090600000000 0.4633433500000000 0.9625836600000000 0.2517158200000000 0.9687091900000000 0.0403981900000000 0.7415909400000000 0.9633433500000000 0.8165889100000000 0.7539866500000000 0.4829324500000000 0.9625836600000000 0.7482841800000000 0.4687091900000000 0.1840153100000000 0.2541157100000000 0.4856521400000000 0.1840153100000000 0.7458842900000000 0.9856521400000000 0.8165889100000000 0.2460133500000000 0.9829324500000000 0.5403981900000000 0.7584090600000000 0.4633433500000000 0.4625836600000000 0.7517158200000000 0.9687091900000000 0.5403981900000000 0.2415909400000000 0.9633433500000000 0.3165889100000000 0.2539866500000000 0.4829324500000000 0.4625836600000000 0.2482841800000000 0.4687091900000000 0.6840153099999999 0.7541157100000000 0.4856521400000000 0.6840153099999999 0.2458842900000000 0.9856521400000000 0.3165889100000000 0.7460133500000000 0.9829324500000000 0.2382947200000000 0.4644445600000000 0.7645216900000000 0.9315875700000000 0.7050950800000000 0.0280868100000000 0.1241936500000000 0.9449231500000000 0.8480997000000000 0.1896556100000000 0.1744814400000000 0.0671134800000000 0.0004788300000000 0.4988367900000000 0.7358951300000001 0.8063508900000000 0.1840771300000000 0.5642322900000001 0.1896556100000000 0.8255185600000000 0.5671134799999999 0.1393601600000000 0.5328959000000000 0.2666877100000000 0.8063508900000000 0.8159228700000000 0.0642322900000000 0.0686439700000000 0.3074938600000000 0.0354705300000000 0.8604763400000000 0.4801867200000000 0.2693476400000000 0.9315875700000000 0.2949049200000000 0.5280868100000000 0.7558857000000000 0.4532980400000000 0.8432300000000000 0.8723837000000000 0.9611434300000000 0.3261831500000000 0.1241936500000000 0.0550768500000000 0.3480997000000000 0.0008190000000000 0.9988482000000000 0.7317853900000000 0.8604763400000000 0.5198132799999999 0.7693476400000000 0.0686439700000000 0.6925061400000000 0.5354705300000000 0.7558857000000000 0.5467019600000000 0.3432300000000000 0.0004788300000000 0.5011632100000001 0.2358951300000000 0.1393601600000000 0.4671041000000000 0.7666877100000000 0.0008190000000000 0.0011518000000000 0.2317853900000000 0.8723837000000000 0.0388565700000000 0.8261831500000000 0.2382947200000000 0.5355554400000000 0.2645216900000000 0.7382947200000001 0.9644445600000000 0.7645216900000000 0.4315875700000000 0.2050950800000000 0.0280868100000000 0.6241936500000000 0.4449231500000000 0.8480997000000000 0.6896556100000000 0.6744814400000000 0.0671134800000000 0.5004788300000000 0.9988367900000000 0.7358951300000001 0.3063508900000000 0.6840771299999999 0.5642322900000001 0.6896556100000000 0.3255185600000000 0.5671134799999999 0.6393601600000001 0.0328959000000000 0.2666877100000000 0.3063508900000000 0.3159228700000000 0.0642322900000000 0.5686439700000000 0.8074938600000000 0.0354705300000000 0.3604763400000000 0.9801867200000000 0.2693476400000000 0.4315875700000000 0.7949049200000000 0.5280868100000000 0.2558857000000000 0.9532980400000000 0.8432300000000000 0.3723837000000000 0.4611434300000000 0.3261831500000000 0.6241936500000000 0.5550768500000001 0.3480997000000000 0.5008190000000000 0.4988482000000000 0.7317853900000000 0.3604763400000000 0.0198132800000000 0.7693476400000000 0.5686439700000000 0.1925061400000000 0.5354705300000000 0.2558857000000000 0.0467019600000000 0.3432300000000000 0.5004788300000000 0.0011632100000000 0.2358951300000000 0.6393601600000001 0.9671041000000000 0.7666877100000000 0.5008190000000000 0.5011517999999999 0.2317853900000000 0.3723837000000000 0.5388565700000000 0.8261831500000000 0.7382947200000001 0.0355554400000000 0.2645216900000000vasp-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 4 0.000 0.000 0.000