# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3089bada-29e8-4eb1-90c6-03f8041f848c/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 La3CBr5 / C2/c (15) / materials id 568484](https://mdr.nims.go.jp/datasets/dcb4ff70-770b-4592-9a50-f3d38bfde6bc) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48La 138.90000000 11.00000000 PAW_PBE La 06Sep2000 16C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 80Br 79.90400000 7.00000000 PAW_PBE Br 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 La C Br 1.0 14.1336385500000006 0.0000000000000000 -0.0074195800000000 0.0000000000000000 10.7623309799999998 0.0000000000000000 -4.1751200300000004 0.0000000000000000 13.8203327199999997 La C Br 24 8 40Direct 0.8607886800000000 0.5225658399999999 0.5943519500000001 0.6485603600000001 0.3610618500000000 0.6751906100000000 0.8485241600000000 0.8331237700000000 0.0878534500000000 0.3514396400000000 0.6389381500000000 0.3248093900000000 0.1514758400000000 0.1668762300000000 0.9121465500000000 0.1514758400000000 0.8331237700000000 0.4121465500000000 0.8485241600000000 0.1668762300000000 0.5878534500000000 0.6485603600000001 0.6389381500000000 0.1751906100000000 0.1392113200000000 0.4774341600000000 0.4056480500000000 0.8607886800000000 0.4774341600000000 0.0943519500000000 0.1392113200000000 0.5225658399999999 0.9056480500000000 0.3514396400000000 0.3610618500000000 0.8248093900000000 0.3607886800000000 0.0225658400000000 0.5943519500000001 0.1485603600000000 0.8610618500000000 0.6751906100000000 0.3485241600000000 0.3331237700000000 0.0878534500000000 0.8514396399999999 0.1389381500000000 0.3248093900000000 0.6514758400000000 0.6668762300000000 0.9121465500000000 0.6514758400000000 0.3331237700000000 0.4121465500000000 0.3485241600000000 0.6668762300000000 0.5878534500000000 0.1485603600000000 0.1389381500000000 0.1751906100000000 0.6392113200000000 0.9774341600000001 0.4056480500000000 0.3607886800000000 0.9774341600000001 0.0943519500000000 0.6392113200000000 0.0225658400000000 0.9056480500000000 0.8514396399999999 0.8610618500000000 0.8248093900000000 0.2461832400000000 0.6415089100000000 0.4207606200000000 0.7538167600000000 0.3584910900000000 0.5792393800000000 0.2461832400000000 0.3584910900000000 0.9207606200000000 0.7538167600000000 0.6415089100000000 0.0792393800000000 0.7461832400000000 0.1415089100000000 0.4207606200000000 0.2538167600000000 0.8584910900000000 0.5792393800000000 0.7461832400000000 0.8584910900000000 0.9207606200000000 0.2538167600000000 0.1415089100000000 0.0792393800000000 0.0000000000000000 0.0212581400000000 0.7500000000000000 0.7400210000000000 0.3771661100000000 0.2275950000000000 0.7400210000000000 0.6228338900000000 0.7275950000000000 0.0000000000000000 0.6422787900000000 0.2500000000000000 0.7287112700000000 0.6082702400000000 0.4064502900000000 0.9573372300000000 0.6581789400000000 0.9795963000000000 0.0000000000000000 0.3028137400000000 0.2500000000000000 0.0426627700000000 0.6581789400000000 0.5204037000000000 0.0000000000000000 0.3577212100000000 0.7500000000000000 0.2712887300000000 0.6082702400000000 0.0935497100000000 0.0000000000000000 0.6971862600000001 0.7500000000000000 0.7287112700000000 0.3917297600000000 0.9064502900000000 0.2599790000000000 0.3771661100000000 0.2724050000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.9787418600000000 0.2500000000000000 0.0426627700000000 0.3418210600000000 0.0204037000000000 0.2712887300000000 0.3917297600000000 0.5935497100000000 0.9573372300000000 0.3418210600000000 0.4795963000000000 0.2599790000000000 0.6228338900000000 0.7724050000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5212581400000000 0.7500000000000000 0.2400210000000000 0.8771661100000000 0.2275950000000000 0.2400210000000000 0.1228338900000000 0.7275950000000000 0.5000000000000000 0.1422787900000000 0.2500000000000000 0.2287112700000000 0.1082702400000000 0.4064502900000000 0.4573372300000000 0.1581789400000000 0.9795963000000000 0.5000000000000000 0.8028137399999999 0.2500000000000000 0.5426627700000000 0.1581789400000000 0.5204037000000000 0.5000000000000000 0.8577212100000000 0.7500000000000000 0.7712887300000000 0.1082702400000000 0.0935497100000000 0.5000000000000000 0.1971862600000000 0.7500000000000000 0.2287112700000000 0.8917297600000000 0.9064502900000000 0.7599790000000000 0.8771661100000000 0.2724050000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.4787418600000000 0.2500000000000000 0.5426627700000000 0.8418210600000000 0.0204037000000000 0.7712887300000000 0.8917297600000000 0.5935497100000000 0.4573372300000000 0.8418210600000000 0.4795963000000000 0.7599790000000000 0.1228338900000000 0.7724050000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000vasp-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 2 1 0.000 0.000 0.000