# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/949c6051-2133-45bb-8d40-c21ff927a51c/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 La5B4N9 / Pbcm (57) / materials id 29594](https://mdr.nims.go.jp/datasets/17c81b46-0f10-499d-b086-22eca9d8c021) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 72N 14.00100000 5.00000000 PAW_PBE N 08Apr2002 40La 138.90000000 11.00000000 PAW_PBE La 06Sep2000 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 B N La 1.0 9.7126083300000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.5134010199999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.6285170100000004 B N La 16 36 20Direct 0.4354405700000000 0.5869020600000000 0.7500000000000000 0.2261086400000000 0.8699875800000000 0.0928371500000000 0.7738913600000000 0.1300124200000000 0.5928371500000000 0.2261086400000000 0.6300124200000000 0.9071628500000000 0.7738913600000000 0.3699875800000000 0.4071628500000000 0.7738913600000000 0.1300124200000000 0.9071628500000000 0.2261086400000000 0.8699875800000000 0.4071628500000000 0.7738913600000000 0.3699875800000000 0.0928371500000000 0.2261086400000000 0.6300124200000000 0.5928371500000000 0.4354405700000000 0.9130979400000000 0.2500000000000000 0.5645594300000000 0.0869020600000000 0.7500000000000000 0.5645594300000000 0.4130979400000000 0.2500000000000000 0.7546439500000000 0.7418931200000001 0.2500000000000000 0.2453560500000000 0.2581068800000000 0.7500000000000000 0.7546439500000000 0.7581068800000000 0.7500000000000000 0.2453560500000000 0.2418931200000000 0.2500000000000000 0.6056357999999999 0.7274094200000000 0.2500000000000000 0.5336045100000000 0.9992375300000000 0.2500000000000000 0.8586386100000000 0.4140864100000000 0.9593515900000000 0.1413613900000000 0.5859135900000000 0.4593515900000000 0.8586386100000000 0.4140864100000000 0.5406484100000000 0.1413613900000000 0.5859135900000000 0.0406484100000000 0.8586386100000000 0.0859135900000000 0.4593515900000000 0.1413613900000000 0.9140864100000000 0.9593515900000000 0.3771470800000000 0.6216963099999999 0.5811658000000000 0.8586386100000000 0.0859135900000000 0.0406484100000000 0.6228529199999999 0.3783036900000000 0.0811658000000000 0.3771470800000000 0.8783036900000000 0.4188342000000000 0.6228529199999999 0.1216963100000000 0.9188342000000000 0.6228529199999999 0.3783036900000000 0.4188342000000000 0.3771470800000000 0.6216963099999999 0.9188342000000000 0.6228529199999999 0.1216963100000000 0.5811658000000000 0.3771470800000000 0.8783036900000000 0.0811658000000000 0.3943642000000000 0.2274094200000000 0.2500000000000000 0.6056357999999999 0.7725905800000000 0.7500000000000000 0.3943642000000000 0.2725905800000000 0.7500000000000000 0.1584250000000000 0.8223006600000000 0.2500000000000000 0.8415750000000000 0.1776993400000000 0.7500000000000000 0.1584250000000000 0.6776993400000000 0.7500000000000000 0.8415750000000000 0.3223006600000000 0.2500000000000000 0.1782036300000000 0.3479172300000000 0.2500000000000000 0.8217963699999999 0.6520827700000000 0.7500000000000000 0.1782036300000000 0.1520827700000000 0.7500000000000000 0.8217963699999999 0.8479172300000000 0.2500000000000000 0.1551701400000000 0.1459611900000000 0.2500000000000000 0.8448298599999999 0.8540388100000000 0.7500000000000000 0.1551701400000000 0.3540388100000000 0.7500000000000000 0.8448298599999999 0.6459611900000000 0.2500000000000000 0.4663954900000000 0.4992375300000000 0.2500000000000000 0.5336045100000000 0.5007624700000000 0.7500000000000000 0.4663954900000000 0.0007624700000000 0.7500000000000000 0.1413613900000000 0.9140864100000000 0.5406484100000000 0.3459860400000000 0.0849775100000000 0.9975685399999999 0.6540139600000000 0.9150224900000000 0.4975685400000000 0.3459860400000000 0.4150224900000000 0.0024314600000000 0.6540139600000000 0.5849775100000000 0.5024314600000002 0.6540139600000000 0.9150224900000000 0.0024314600000000 0.3459860400000000 0.0849775100000000 0.5024314600000002 0.6540139600000000 0.5849775100000000 0.9975685399999999 0.3459860400000000 0.4150224900000000 0.4975685400000000 0.0112450600000000 0.2500000000000000 0.5000000000000000 0.9887549400000000 0.7500000000000000 0.0000000000000000 0.9887549400000000 0.7500000000000000 0.5000000000000000 0.0112450600000000 0.2500000000000000 0.0000000000000000 0.9965442400000000 0.9940831500000000 0.2500000000000000 0.0034557600000000 0.0059168500000000 0.7500000000000000 0.9965442400000000 0.5059168500000000 0.7500000000000000 0.0034557600000000 0.4940831500000000 0.2500000000000000 0.3584022600000000 0.6780335700000000 0.2500000000000000 0.6415977400000000 0.3219664300000000 0.7500000000000000 0.3584022600000000 0.8219664300000000 0.7500000000000000 0.6415977400000000 0.1780335700000000 0.2500000000000000vasp-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 2 3 0.000 0.000 0.000