# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aeb6d67a-516e-4c41-90bf-5dc95ef496ac/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 BaNb2O6 / C222_1 (20) / materials id 555050](https://mdr.nims.go.jp/datasets/a42e5461-8992-41eb-b865-1230efd28f7d) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 32Nb 92.00000000 11.00000000 PAW_PBE Nb_pv 08Apr2002 96O 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 Nb O 1.0 7.8087186500000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3153965000000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.3451000499999992 Ba Nb O 8 16 48Direct 0.5000000000000000 0.9288775800000000 0.2500000000000000 0.5000000000000000 0.6331829800000000 0.7500000000000000 0.5000000000000000 0.0711224200000000 0.7500000000000000 0.5000000000000000 0.3668170200000000 0.2500000000000000 0.0000000000000000 0.4288775800000000 0.2500000000000000 0.0000000000000000 0.1331829800000000 0.7500000000000000 0.0000000000000000 0.5711224200000000 0.7500000000000000 0.0000000000000000 0.8668170200000000 0.2500000000000000 0.7339724700000000 0.1430243600000000 0.4229695300000000 0.2660275300000000 0.1430243600000000 0.0770304700000000 0.2660275300000000 0.8569756400000000 0.9229695300000000 0.2307125300000000 0.8615787699999999 0.5723071800000000 0.7339724700000000 0.8569756400000000 0.5770304700000000 0.7692874700000000 0.8615787699999999 0.9276928200000000 0.7692874700000000 0.1384212300000000 0.0723071800000000 0.2307125300000000 0.1384212300000000 0.4276928200000000 0.2339724700000000 0.6430243600000001 0.4229695300000000 0.7660275300000000 0.6430243600000001 0.0770304700000000 0.7660275300000000 0.3569756400000000 0.9229695300000000 0.7307125300000000 0.3615787700000000 0.5723071800000000 0.2339724700000000 0.3569756400000000 0.5770304700000000 0.2692874700000000 0.3615787700000000 0.9276928200000000 0.2692874700000000 0.6384212300000001 0.0723071800000000 0.7307125300000000 0.6384212300000001 0.4276928200000000 0.5014824600000001 0.3806081500000000 0.9671336500000000 0.2828087900000000 0.2001938200000000 0.6097261100000000 0.5014824600000001 0.6193918500000000 0.0328663500000000 0.4998467000000000 0.8394283499999999 0.8827724500000000 0.4985175400000000 0.3806081500000000 0.5328663499999999 0.4998467000000000 0.1605716500000000 0.1172275500000000 0.5001533000000000 0.1605716500000000 0.3827724500000000 0.6916347400000000 0.0000000000000000 0.5000000000000000 0.2123962800000000 0.9213618200000000 0.7502364900000000 0.5001533000000000 0.8394283499999999 0.6172275500000000 0.7171912100000000 0.7998061800000000 0.1097261100000000 0.6859472000000000 0.0000000000000000 0.0000000000000000 0.7171912100000000 0.2001938200000000 0.8902738900000000 0.2123962800000000 0.0786381800000000 0.2497635100000000 0.2828087900000000 0.7998061800000000 0.3902738900000000 0.3083652600000000 0.0000000000000000 0.0000000000000000 0.7171692900000000 0.7973153300000000 0.3908474200000000 0.2828307100000000 0.2026846700000000 0.8908474200000001 0.7171692900000000 0.2026846700000000 0.6091525799999999 0.4985175400000000 0.6193918500000000 0.4671336500000000 0.7876037200000000 0.9213618200000000 0.7497635100000000 0.3140528000000000 0.0000000000000000 0.5000000000000000 0.2828307100000000 0.7973153300000000 0.1091525800000000 0.7876037200000000 0.0786381800000000 0.2502364900000000 0.0014824600000000 0.8806081500000000 0.9671336500000000 0.7828087900000000 0.7001938200000000 0.6097261100000000 0.0014824600000000 0.1193918500000000 0.0328663500000000 0.9998467000000000 0.3394283500000000 0.8827724500000000 0.9985175400000000 0.8806081500000000 0.5328663499999999 0.9998467000000000 0.6605716500000001 0.1172275500000000 0.0001533000000000 0.6605716500000001 0.3827724500000000 0.1916347400000000 0.5000000000000000 0.5000000000000000 0.7123962800000000 0.4213618200000000 0.7502364900000000 0.0001533000000000 0.3394283500000000 0.6172275500000000 0.2171912100000000 0.2998061800000000 0.1097261100000000 0.1859472000000000 0.5000000000000000 0.0000000000000000 0.2171912100000000 0.7001938200000000 0.8902738900000000 0.7123962800000000 0.5786381800000000 0.2497635100000000 0.7828087900000000 0.2998061800000000 0.3902738900000000 0.8083652600000000 0.5000000000000000 0.0000000000000000 0.2171692900000000 0.2973153300000000 0.3908474200000000 0.7828307100000000 0.7026846700000000 0.8908474200000001 0.2171692900000000 0.7026846700000000 0.6091525799999999 0.9985175400000000 0.1193918500000000 0.4671336500000000 0.2876037200000000 0.4213618200000000 0.7497635100000000 0.8140528000000000 0.5000000000000000 0.5000000000000000 0.7828307100000000 0.2973153300000000 0.1091525800000000 0.2876037200000000 0.5786381800000000 0.2502364900000000vasp-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 2 2 0.000 0.000 0.000