# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a0c6622-d5c7-423e-abf3-79ed957158f7/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 Tb2Se3 / I-42d (122) / materials id 685003](https://mdr.nims.go.jp/datasets/35043e66-1e1b-45e7-b4a0-ba7418391d65) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Tb 158.92500000 9.00000000 PAW_PBE Tb_3 06Sep2000 48Se 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 = 275.021500 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 Tb Se 1.0 8.5614469000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5614469000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.7213386799999988 Tb Se 32 48Direct 0.8680763200000000 0.7425708600000001 0.4601599800000000 0.0000000000000000 0.5000000000000000 0.9169101300000000 0.7500000000000000 0.1171222700000000 0.8750000000000000 0.5000000000000000 0.5000000000000000 0.8330898700000000 0.1319236800000000 0.2425708600000000 0.7898400200000000 0.2500000000000000 0.8828777300000000 0.8750000000000000 0.8680763200000000 0.7574291399999999 0.7898400200000000 0.2574291400000000 0.6319236800000000 0.7101599800000000 0.0000000000000000 0.0000000000000000 0.6669101300000000 0.6171222700000000 0.7500000000000000 0.6250000000000000 0.7425708600000001 0.3680763200000000 0.7101599800000000 0.3828777300000000 0.2500000000000000 0.6250000000000000 0.0000000000000000 0.5000000000000000 0.5830898700000000 0.7425708600000001 0.1319236800000000 0.5398400200000000 0.1319236800000000 0.2574291400000000 0.4601599800000000 0.2574291400000000 0.8680763200000000 0.5398400200000000 0.3680763200000000 0.2425708600000000 0.9601599800000000 0.5000000000000000 0.0000000000000000 0.4169101300000000 0.2500000000000000 0.6171222700000000 0.3750000000000000 0.0000000000000000 0.0000000000000000 0.3330898700000000 0.6319236800000000 0.7425708600000001 0.2898400200000000 0.7500000000000000 0.3828777300000000 0.3750000000000000 0.3680763200000000 0.2574291400000000 0.2898400200000000 0.7574291399999999 0.1319236800000000 0.2101599800000000 0.5000000000000000 0.5000000000000000 0.1669101300000000 0.1171222700000000 0.2500000000000000 0.1250000000000000 0.2425708600000000 0.8680763200000000 0.2101599800000000 0.8828777300000000 0.7500000000000000 0.1250000000000000 0.5000000000000000 0.0000000000000000 0.0830898700000000 0.2425708600000000 0.6319236800000000 0.0398400200000000 0.6319236800000000 0.7574291399999999 0.9601599800000000 0.7574291399999999 0.3680763200000000 0.0398400200000000 0.9273774200000000 0.8200455799999999 0.8963256600000000 0.6753411200000000 0.4283273000000000 0.9332195100000000 0.3246588800000000 0.5716726999999999 0.9332195100000000 0.8246588800000000 0.4283273000000000 0.8167804900000000 0.1753411200000000 0.5716726999999999 0.8167804900000000 0.0726225800000000 0.1799544200000000 0.8963256600000000 0.4273774200000000 0.1799544200000000 0.8536743400000000 0.4207568200000000 0.3240486100000000 0.7340542400000001 0.1759513900000000 0.9207568200000000 0.7659457600000000 0.5726225800000000 0.8200455799999999 0.8536743400000000 0.3200455800000000 0.9273774200000000 0.6463256600000000 0.8240486100000000 0.0792431800000000 0.7659457600000000 0.6799544200000001 0.0726225800000000 0.6463256600000000 0.5792431800000000 0.6759513900000000 0.7340542400000001 0.9283273000000000 0.6753411200000000 0.6832195100000000 0.9283273000000000 0.8246588800000000 0.5667804900000000 0.6799544200000001 0.4273774200000000 0.6036743400000000 0.0716727000000000 0.3246588800000000 0.6832195100000000 0.3200455800000000 0.5726225800000000 0.6036743400000000 0.8240486100000000 0.4207568200000000 0.4840542400000000 0.1759513900000000 0.5792431800000000 0.4840542400000000 0.0716727000000000 0.1753411200000000 0.5667804900000000 0.4207568200000000 0.1759513900000000 0.5159457599999999 0.5792431800000000 0.8240486100000000 0.5159457599999999 0.4273774200000000 0.3200455800000000 0.3963256600000000 0.1753411200000000 0.9283273000000000 0.4332195100000000 0.8246588800000000 0.0716727000000000 0.4332195100000000 0.3246588800000000 0.9283273000000000 0.3167804900000000 0.6753411200000000 0.0716727000000000 0.3167804900000000 0.5726225800000000 0.6799544200000001 0.3963256600000000 0.9273774200000000 0.6799544200000001 0.3536743400000000 0.9207568200000000 0.8240486100000000 0.2340542400000000 0.6759513900000000 0.4207568200000000 0.2659457600000000 0.0726225800000000 0.3200455800000000 0.3536743400000000 0.8200455799999999 0.4273774200000000 0.1463256600000000 0.3240486100000000 0.5792431800000000 0.2659457600000000 0.1799544200000000 0.5726225800000000 0.1463256600000000 0.0792431800000000 0.1759513900000000 0.2340542400000000 0.4283273000000000 0.1753411200000000 0.1832195100000000 0.4283273000000000 0.3246588800000000 0.0667804900000000 0.1799544200000000 0.9273774200000000 0.1036743400000000 0.5716726999999999 0.8246588800000000 0.1832195100000000 0.8200455799999999 0.0726225800000000 0.1036743400000000 0.3240486100000000 0.9207568200000000 0.9840542400000000 0.6759513900000000 0.0792431800000000 0.9840542400000000 0.5716726999999999 0.6753411200000000 0.0667804900000000 0.9207568200000000 0.6759513900000000 0.0159457600000000 0.0792431800000000 0.3240486100000000 0.0159457600000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 275.021500 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