# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81aafcfe-c8bf-43b8-8e81-e63203a278ce/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 Er2Se3 / Fddd (70) / materials id 209](https://mdr.nims.go.jp/datasets/34f8bce8-4c62-4f10-b89b-a9e977e97f8a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48Se 78.96000000 6.00000000 PAW_PBE Se 06Sep2000 32Er 167.26000000 9.00000000 PAW_PBE Er_3 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 Se Er 1.0 8.0586802300000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.2437502499999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.8948291600000005 Se Er 48 32Direct 0.4934453700000000 0.7511673200000000 0.0816412800000000 0.9934453700000000 0.7488326800000000 0.9183587200000000 0.5065546300000000 0.7511673200000000 0.9183587200000000 0.0065546300000000 0.7488326800000000 0.0816412800000000 0.2565546300000000 0.4988326800000000 0.6683587200000001 0.7565546300000000 0.5011673200000000 0.8316412800000000 0.2434453700000000 0.4988326800000000 0.8316412800000000 0.7434453700000000 0.5011673200000000 0.6683587200000001 0.0053807600000000 0.2500000000000000 0.7500000000000000 0.9946192400000000 0.7500000000000000 0.7500000000000000 0.7446192400000000 0.0000000000000000 0.0000000000000000 0.7553807600000000 0.5000000000000000 0.0000000000000000 0.4934453700000000 0.2511673200000000 0.5816412799999999 0.9934453700000000 0.2488326800000000 0.4183587200000000 0.5065546300000000 0.2511673200000000 0.4183587200000000 0.0065546300000000 0.2488326800000000 0.5816412799999999 0.2565546300000000 0.9988326800000000 0.1683587200000000 0.7565546300000000 0.0011673200000000 0.3316412800000000 0.2434453700000000 0.9988326800000000 0.3316412800000000 0.7434453700000000 0.0011673200000000 0.1683587200000000 0.0053807600000000 0.7500000000000000 0.2500000000000000 0.9946192400000000 0.2500000000000000 0.2500000000000000 0.7446192400000000 0.5000000000000000 0.5000000000000000 0.7553807600000000 0.0000000000000000 0.5000000000000000 0.9934453700000000 0.7511673200000000 0.5816412799999999 0.4934453700000000 0.7488326800000000 0.4183587200000000 0.0065546300000000 0.7511673200000000 0.4183587200000000 0.5065546300000000 0.7488326800000000 0.5816412799999999 0.7565546300000000 0.4988326800000000 0.1683587200000000 0.2565546300000000 0.5011673200000000 0.3316412800000000 0.7434453700000000 0.4988326800000000 0.3316412800000000 0.2434453700000000 0.5011673200000000 0.1683587200000000 0.5053807600000000 0.2500000000000000 0.2500000000000000 0.4946192400000000 0.7500000000000000 0.2500000000000000 0.2446192400000000 0.0000000000000000 0.5000000000000000 0.2553807600000000 0.5000000000000000 0.5000000000000000 0.9934453700000000 0.2511673200000000 0.0816412800000000 0.4934453700000000 0.2488326800000000 0.9183587200000000 0.0065546300000000 0.2511673200000000 0.9183587200000000 0.5065546300000000 0.2488326800000000 0.0816412800000000 0.7565546300000000 0.9988326800000000 0.6683587200000001 0.2565546300000000 0.0011673200000000 0.8316412800000000 0.7434453700000000 0.9988326800000000 0.8316412800000000 0.2434453700000000 0.0011673200000000 0.6683587200000001 0.5053807600000000 0.7500000000000000 0.7500000000000000 0.4946192400000000 0.2500000000000000 0.7500000000000000 0.2446192400000000 0.5000000000000000 0.0000000000000000 0.2553807600000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.7474392100000000 0.0000000000000000 0.0000000000000000 0.7525607900000000 0.7500000000000000 0.7500000000000000 0.0025607900000000 0.7500000000000000 0.2500000000000000 0.9974392100000000 0.0000000000000000 0.5000000000000000 0.0839135100000000 0.0000000000000000 0.5000000000000000 0.9160864900000000 0.7500000000000000 0.7500000000000000 0.6660864900000000 0.7500000000000000 0.7500000000000000 0.8339135100000000 0.0000000000000000 0.0000000000000000 0.2474392100000000 0.0000000000000000 0.5000000000000000 0.2525607900000000 0.7500000000000000 0.2500000000000000 0.5025607900000000 0.7500000000000000 0.7500000000000000 0.4974392100000000 0.0000000000000000 0.0000000000000000 0.5839135100000000 0.0000000000000000 0.0000000000000000 0.4160864900000000 0.7500000000000000 0.2500000000000000 0.1660864900000000 0.7500000000000000 0.2500000000000000 0.3339135100000000 0.5000000000000000 0.5000000000000000 0.2474392100000000 0.5000000000000000 0.0000000000000000 0.2525607900000000 0.2500000000000000 0.7500000000000000 0.5025607900000000 0.2500000000000000 0.2500000000000000 0.4974392100000000 0.5000000000000000 0.5000000000000000 0.5839135100000000 0.5000000000000000 0.5000000000000000 0.4160864900000000 0.2500000000000000 0.7500000000000000 0.1660864900000000 0.2500000000000000 0.7500000000000000 0.3339135100000000 0.5000000000000000 0.0000000000000000 0.7474392100000000 0.5000000000000000 0.5000000000000000 0.7525607900000000 0.2500000000000000 0.2500000000000000 0.0025607900000000 0.2500000000000000 0.7500000000000000 0.9974392100000000 0.5000000000000000 0.0000000000000000 0.0839135100000000 0.5000000000000000 0.0000000000000000 0.9160864900000000 0.2500000000000000 0.2500000000000000 0.6660864900000000 0.2500000000000000 0.2500000000000000 0.8339135100000000vasp-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