# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88b51769-dce0-4a29-b43d-645aadde6aa0/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 Ba7B4Se13 / C2/c (15) / materials id 583221](https://mdr.nims.go.jp/datasets/f1044542-6644-497c-a644-b9f9f2b6c91f)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 28Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 16B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 52Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 414.198200 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 B Se 1.0 10.4220938800000003 0.0000000000000000 0.0121113100000000 0.0000000000000000 24.9906219599999986 0.0000000000000000 0.0160078400000000 0.0000000000000000 10.4336748900000007 Ba B Se 28 16 52Direct 0.6068599200000000 0.6719140900000000 0.9708806200000000 0.3931400800000000 0.6719140900000000 0.5291193800000000 0.2211503500000000 0.6736594200000000 0.1433548100000000 0.5000000000000000 0.8333050800000000 0.2500000000000000 0.0000000000000000 0.6666949200000001 0.7500000000000000 0.2788496500000000 0.8263405800000000 0.8566451900000001 0.0000000000000000 0.9956536400000000 0.7500000000000000 0.8931400800000000 0.8280859100000000 0.0291193800000000 0.7788496499999999 0.6736594200000000 0.3566451900000000 0.5000000000000000 0.5043463600000000 0.2500000000000000 0.7211503500000001 0.8263405800000000 0.6433548099999999 0.0000000000000000 0.5044526600000000 0.2500000000000000 0.5000000000000000 0.9955473400000000 0.7500000000000000 0.1068599200000000 0.8280859100000000 0.4708806200000000 0.1068599200000000 0.1719140900000000 0.9708806200000000 0.8931400800000000 0.1719140900000000 0.5291193800000000 0.7211503500000001 0.1736594200000000 0.1433548100000000 0.0000000000000000 0.3333050800000000 0.2500000000000000 0.5000000000000000 0.1666949200000000 0.7500000000000000 0.7788496499999999 0.3263405800000000 0.8566451900000001 0.5000000000000000 0.4956536400000000 0.7500000000000000 0.3931400800000000 0.3280859100000000 0.0291193800000000 0.2788496500000000 0.1736594200000000 0.3566451900000000 0.0000000000000000 0.0043463600000000 0.2500000000000000 0.2211503500000000 0.3263405800000000 0.6433548099999999 0.5000000000000000 0.0044526600000000 0.2500000000000000 0.0000000000000000 0.4955473400000000 0.7500000000000000 0.6068599200000000 0.3280859100000000 0.4708806200000000 0.1000143100000000 0.6161155600000000 0.4331589000000000 0.8187588299999999 0.8875515899999999 0.3511298100000000 0.3999856900000000 0.8838844400000000 0.5668411000000000 0.6812411700000001 0.6124484100000001 0.6488701900000000 0.6000143099999999 0.8838844400000000 0.9331589000000000 0.3187588300000000 0.6124484100000001 0.8511298100000000 0.8999856900000001 0.6161155600000000 0.0668411000000000 0.1812411700000000 0.8875515899999999 0.1488701900000000 0.6000143099999999 0.1161155600000000 0.4331589000000000 0.3187588300000000 0.3875515900000000 0.3511298100000000 0.8999856900000001 0.3838844400000000 0.5668411000000000 0.1812411700000000 0.1124484100000000 0.6488701900000000 0.1000143100000000 0.3838844400000000 0.9331589000000000 0.8187588299999999 0.1124484100000000 0.8511298100000000 0.3999856900000000 0.1161155600000000 0.0668411000000000 0.6812411700000001 0.3875515900000000 0.1488701900000000 0.3137613400000000 0.6920109300000000 0.8458455100000000 0.5000000000000000 0.7061036900000000 0.2500000000000000 0.2421578700000000 0.5784152000000000 0.3502958200000000 0.0961095900000000 0.6954433300000000 0.4373295000000000 0.5961095900000000 0.8045566700000000 0.9373295000000000 0.2578421300000000 0.9215848000000000 0.6497041800000001 0.7578421300000000 0.5784152000000000 0.1497041800000000 0.2528125900000000 0.5764536600000000 0.6990258899999999 0.0000000000000000 0.7938963100000000 0.7500000000000000 0.0973895200000000 0.9250790200000000 0.0076430200000000 0.4483682900000000 0.9195315100000000 0.0026834300000000 0.5973895200000000 0.5749209800000000 0.5076430199999999 0.9026104800000000 0.9250790200000000 0.4923569800000000 0.9483682900000000 0.5804684900000000 0.5026834300000000 0.7471874100000000 0.5764536600000000 0.8009741100000000 0.2471874100000000 0.9235463400000000 0.3009741100000000 0.6862386600000000 0.6920109300000000 0.6541544900000000 0.4038904100000000 0.8045566700000000 0.5626705000000001 0.0516317100000000 0.5804684900000000 0.9973165700000000 0.8137613400000000 0.8079890700000000 0.3458455100000000 0.7528125900000000 0.9235463400000000 0.1990258900000000 0.1862386600000000 0.8079890700000000 0.1541544900000000 0.5516317100000000 0.9195315100000000 0.4973165700000000 0.4026104800000000 0.5749209800000000 0.9923569800000001 0.7421578700000000 0.9215848000000000 0.8502958200000000 0.9038904100000000 0.6954433300000000 0.0626705000000000 0.8137613400000000 0.1920109300000000 0.8458455100000000 0.0000000000000000 0.2061036900000000 0.2500000000000000 0.7421578700000000 0.0784152000000000 0.3502958200000000 0.5961095900000000 0.1954433300000000 0.4373295000000000 0.0961095900000000 0.3045566700000000 0.9373295000000000 0.7578421300000000 0.4215848000000000 0.6497041800000001 0.2578421300000000 0.0784152000000000 0.1497041800000000 0.7528125900000000 0.0764536600000000 0.6990258899999999 0.5000000000000000 0.2938963100000000 0.7500000000000000 0.5973895200000000 0.4250790200000000 0.0076430200000000 0.9483682900000000 0.4195315100000000 0.0026834300000000 0.0973895200000000 0.0749209800000000 0.5076430199999999 0.4026104800000000 0.4250790200000000 0.4923569800000000 0.4483682900000000 0.0804684900000000 0.5026834300000000 0.2471874100000000 0.0764536600000000 0.8009741100000000 0.7471874100000000 0.4235463400000000 0.3009741100000000 0.1862386600000000 0.1920109300000000 0.6541544900000000 0.9038904100000000 0.3045566700000000 0.5626705000000001 0.5516317100000000 0.0804684900000000 0.9973165700000000 0.3137613400000000 0.3079890700000000 0.3458455100000000 0.2528125900000000 0.4235463400000000 0.1990258900000000 0.6862386600000000 0.3079890700000000 0.1541544900000000 0.0516317100000000 0.4195315100000000 0.4973165700000000 0.9026104800000000 0.0749209800000000 0.9923569800000001 0.2421578700000000 0.4215848000000000 0.8502958200000000 0.4038904100000000 0.1954433300000000 0.0626705000000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 414.198200 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 2 0.000 0.000 0.000