# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/432082ec-87b1-4214-8895-eb76e340cb4d/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 La3Br6N / Pbca (61) / materials id 29197](https://mdr.nims.go.jp/datasets/74497601-e801-437b-bc76-76ceba6def8a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8N 14.00100000 5.00000000 PAW_PBE N 08Apr2002 48Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 24La 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 N Br La 1.0 11.1014978400000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.7304797799999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.0450346999999987 N Br La 8 48 24Direct 0.5482872700000000 0.0910553000000000 0.9400586900000000 0.0482872700000000 0.4089447000000000 0.0599413100000000 0.4517127300000000 0.5910553000000001 0.5599413100000000 0.9517127300000000 0.9089446999999999 0.4400586900000000 0.4517127300000000 0.9089446999999999 0.0599413100000000 0.9517127300000000 0.5910553000000001 0.9400586900000000 0.5482872700000000 0.4089447000000000 0.4400586900000000 0.0482872700000000 0.0910553000000000 0.5599413100000000 0.2566786300000000 0.7829120199999999 0.4533822300000000 0.7566786300000000 0.7170879800000001 0.5466177700000000 0.7433213700000000 0.2829120200000000 0.0466177700000000 0.2433213700000000 0.2170879800000000 0.9533822300000000 0.7433213700000000 0.2170879800000000 0.5466177700000000 0.2433213700000000 0.2829120200000000 0.4533822300000000 0.2566786300000000 0.7170879800000001 0.9533822300000000 0.7566786300000000 0.7829120199999999 0.0466177700000000 0.3696649400000000 0.0626542300000000 0.3382625700000000 0.8696649400000001 0.4373457700000000 0.6617374300000001 0.6303350599999999 0.5626542299999999 0.1617374300000000 0.1303350600000000 0.9373457700000000 0.8382625700000000 0.6303350599999999 0.9373457700000000 0.6617374300000001 0.1303350600000000 0.5626542299999999 0.3382625700000000 0.3696649400000000 0.4373457700000000 0.8382625700000000 0.8696649400000001 0.0626542300000000 0.1617374300000000 0.1046490500000000 0.9147979700000000 0.2743403300000000 0.6046490500000000 0.5852020300000000 0.7256596700000000 0.8953509500000000 0.4147979700000000 0.2256596700000000 0.3953509500000000 0.0852020300000000 0.7743403300000000 0.8953509500000000 0.0852020300000000 0.7256596700000000 0.3953509500000000 0.4147979700000000 0.2743403300000000 0.1046490500000000 0.5852020300000000 0.7743403300000000 0.6046490500000000 0.9147979700000000 0.2256596700000000 0.6405155100000000 0.9691194800000000 0.4456486800000000 0.1405155100000000 0.5308805200000000 0.5543513200000000 0.3594844900000000 0.4691194800000000 0.0543513200000000 0.8594844900000000 0.0308805200000000 0.9456486800000000 0.3594844900000000 0.0308805200000000 0.5543513200000000 0.8594844900000000 0.4691194800000000 0.4456486800000000 0.6405155100000000 0.5308805200000000 0.9456486800000000 0.1405155100000000 0.9691194800000000 0.0543513200000000 0.1657708600000000 0.2120259600000000 0.1898358400000000 0.6657708600000001 0.2879740400000000 0.8101641600000000 0.8342291400000000 0.7120259600000001 0.3101641600000000 0.3342291400000000 0.7879740399999999 0.6898358400000000 0.8342291400000000 0.7879740399999999 0.8101641600000000 0.3342291400000000 0.7120259600000001 0.1898358400000000 0.1657708600000000 0.2879740400000000 0.6898358400000000 0.6657708600000001 0.2120259600000000 0.3101641600000000 0.5344308700000000 0.6877943700000000 0.3761589900000000 0.0344308700000000 0.8122056300000000 0.6238410100000000 0.4655691300000000 0.1877943700000000 0.1238410100000000 0.9655691300000000 0.3122056300000000 0.8761589900000000 0.4655691300000000 0.3122056300000000 0.6238410100000000 0.9655691300000000 0.1877943700000000 0.3761589900000000 0.5344308700000000 0.8122056300000000 0.8761589900000000 0.0344308700000000 0.6877943700000000 0.1238410100000000 0.1374639000000000 0.0202942100000000 0.4409747700000000 0.6374639000000000 0.4797057900000000 0.5590252300000000 0.8625361000000000 0.5202942100000000 0.0590252300000000 0.3625361000000000 0.9797057900000000 0.9409747700000000 0.8625361000000000 0.9797057900000000 0.5590252300000000 0.3625361000000000 0.5202942100000000 0.4409747700000000 0.1374639000000000 0.4797057900000000 0.9409747700000000 0.6374639000000000 0.0202942100000000 0.0590252300000000 0.3459683500000000 0.9627395100000000 0.1730644400000000 0.8459683500000000 0.5372604900000000 0.8269355600000000 0.6540316500000001 0.4627395100000000 0.3269355600000000 0.1540316500000000 0.0372604900000000 0.6730644400000000 0.6540316500000001 0.0372604900000000 0.8269355600000000 0.1540316500000000 0.4627395100000000 0.1730644400000000 0.3459683500000000 0.5372604900000000 0.6730644400000000 0.8459683500000000 0.9627395100000000 0.3269355600000000 0.0100720200000000 0.2185828900000000 0.0497682200000000 0.5100720200000000 0.2814171100000000 0.9502317800000000 0.9899279800000000 0.7185828900000000 0.4502317800000000 0.4899279800000000 0.7814171100000000 0.5497682200000000 0.9899279800000000 0.7814171100000000 0.9502317800000000 0.4899279800000000 0.7185828900000000 0.0497682200000000 0.0100720200000000 0.2814171100000000 0.5497682200000000 0.5100720200000000 0.2185828900000000 0.4502317800000000vasp-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 1 0.000 0.000 0.000