# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5ca75f2-6ae9-4305-9f6b-4a6f7d180d69/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 B2Pb2S5 / P4_12_12 (92) / materials id 662553](https://mdr.nims.go.jp/datasets/d108d53c-3237-4804-aaef-7f98af827c17) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 16Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 40S 32.06600000 6.00000000 PAW_PBE S 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 B Pb S 1.0 9.5750256999999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.5750256999999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.4326152200000006 B Pb S 16 16 40Direct 0.9240552500000000 0.7688139800000000 0.4299171000000000 0.5702557600000000 0.5938944500000001 0.8155769900000001 0.7688139800000000 0.9240552500000000 0.5700829000000001 0.7311860200000000 0.4240552500000000 0.6799170999999999 0.9061055500000000 0.0702557600000000 0.0655769900000000 0.5759447500000000 0.2688139800000000 0.8200829000000001 0.0938944500000000 0.9297442400000000 0.5655769900000001 0.4061055500000000 0.4297442400000000 0.6844230099999999 0.5938944500000001 0.5702557600000000 0.1844230100000000 0.0759447500000000 0.2311860200000000 0.9299170999999999 0.2688139800000000 0.5759447500000000 0.1799171000000000 0.2311860200000000 0.0759447500000000 0.0700829000000000 0.9297442400000000 0.0938944500000000 0.4344230100000000 0.4240552500000000 0.7311860200000000 0.3200829000000000 0.4297442400000000 0.4061055500000000 0.3155769900000000 0.0702557600000000 0.9061055500000000 0.9344230099999999 0.7284990400000000 0.4417220200000000 0.4308384400000000 0.5525929100000000 0.8563818900000000 0.0860337700000000 0.0582779800000000 0.2284990400000000 0.6808384400000000 0.9474070900000000 0.3563818900000000 0.1639662300000000 0.5582779800000000 0.2715009600000000 0.0691615600000000 0.0525929100000000 0.6436181100000000 0.6639662300000000 0.8563818900000000 0.5525929100000000 0.9139662300000000 0.4474070900000000 0.1436181100000000 0.5860337700000000 0.6436181100000000 0.0525929100000000 0.3360337700000000 0.7715009600000000 0.9417220200000000 0.8191615600000000 0.1436181100000000 0.4474070900000000 0.4139662300000000 0.2715009600000000 0.5582779800000000 0.9308384400000000 0.2284990400000000 0.0582779800000000 0.3191615600000000 0.3563818900000000 0.9474070900000000 0.8360337700000000 0.9417220200000000 0.7715009600000000 0.1808384400000000 0.4417220200000000 0.7284990400000000 0.5691615600000000 0.9317878600000000 0.9330026300000001 0.3589441800000000 0.7380363000000000 0.5952071100000000 0.7472857700000000 0.5744733300000000 0.7508392699999999 0.8904194800000000 0.2389838000000000 0.2389838000000000 0.0000000000000000 0.2380363000000000 0.9047928900000000 0.0027142300000000 0.2508392700000000 0.9255266700000000 0.6404194800000000 0.9047928900000000 0.2380363000000000 0.9972857700000000 0.5682121400000000 0.4330026300000000 0.8910558200000001 0.4239271400000000 0.8869626200000000 0.3980054000000000 0.0682121400000000 0.0669973700000000 0.8589441799999999 0.0952071100000000 0.7619637000000000 0.4972857700000000 0.9330026300000001 0.9317878600000000 0.6410558200000001 0.4255266700000000 0.2491607300000000 0.3904194800000000 0.0744733300000000 0.7491607300000001 0.8595805200000000 0.6130373800000000 0.9239271400000000 0.6480054000000000 0.0988169600000000 0.0988169600000000 0.5000000000000000 0.4047928900000000 0.2619637000000000 0.7527142300000000 0.4330026300000000 0.5682121400000000 0.1089441800000000 0.2619637000000000 0.4047928900000000 0.2472857700000000 0.7619637000000000 0.0952071100000000 0.5027142300000000 0.7491607300000001 0.0744733300000000 0.1404194800000000 0.4011830400000000 0.5988169600000000 0.7500000000000000 0.3869626200000000 0.0760728600000000 0.1480054000000000 0.2610162000000000 0.7389838000000000 0.2500000000000000 0.5988169600000000 0.4011830400000000 0.2500000000000000 0.5952071100000000 0.7380363000000000 0.2527142300000000 0.4317878600000000 0.5669973699999999 0.3910558200000000 0.2491607300000000 0.4255266700000000 0.6095805200000000 0.9011830400000000 0.9011830400000000 0.0000000000000000 0.9239271400000000 0.6130373800000000 0.3519946000000000 0.7389838000000000 0.2610162000000000 0.7500000000000000 0.0669973700000000 0.0682121400000000 0.1410558200000000 0.5669973699999999 0.4317878600000000 0.6089441799999999 0.1130373800000000 0.5760728600000000 0.1019946000000000 0.7610162000000000 0.7610162000000000 0.5000000000000000 0.7508392699999999 0.5744733300000000 0.1095805200000000 0.0760728600000000 0.3869626200000000 0.8519946000000000 0.5760728600000000 0.1130373800000000 0.8980054000000000 0.9255266700000000 0.2508392700000000 0.3595805200000000 0.8869626200000000 0.4239271400000000 0.6019946000000000vasp-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 2 1 0.000 0.000 0.000