# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2b90780-72f8-480f-9d33-81eada895cd7/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 Nd2Se3 / I-42d (122) / materials id 32688](https://mdr.nims.go.jp/datasets/4b6c9846-a07c-43d5-8e64-a4d3e6d1232b) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Nd 144.24000000 11.00000000 PAW_PBE Nd_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 Nd Se 1.0 8.7930011399999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.7930011399999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.3814968299999997 Nd Se 32 48Direct 0.7435725900000000 0.8675731100000000 0.5401423100000000 0.2564274100000000 0.1324268900000000 0.5401423100000000 0.5000000000000000 0.0000000000000000 0.0831429700000000 0.8814033900000000 0.2500000000000000 0.1250000000000000 0.5000000000000000 0.5000000000000000 0.1668570300000000 0.7564274100000000 0.8675731100000000 0.2098576900000000 0.1185966100000000 0.7500000000000000 0.1250000000000000 0.2435725900000000 0.1324268900000000 0.2098576900000000 0.3675731100000000 0.7435725900000000 0.2901423100000000 0.0000000000000000 0.0000000000000000 0.3331429700000000 0.2500000000000000 0.3814033900000000 0.3750000000000000 0.7500000000000000 0.6185966100000000 0.3750000000000000 0.6324268900000001 0.2564274100000000 0.2901423100000000 0.5000000000000000 0.0000000000000000 0.4168570300000000 0.8675731100000000 0.2564274100000000 0.4598576900000000 0.1324268900000000 0.7435725900000000 0.4598576900000000 0.2435725900000000 0.3675731100000000 0.0401423100000000 0.7564274100000000 0.6324268900000001 0.0401423100000000 0.0000000000000000 0.5000000000000000 0.5831429699999999 0.3814033900000000 0.7500000000000000 0.6250000000000000 0.0000000000000000 0.0000000000000000 0.6668570300000001 0.2564274100000000 0.3675731100000000 0.7098576900000000 0.6185966100000000 0.2500000000000000 0.6250000000000000 0.7435725900000000 0.6324268900000001 0.7098576900000000 0.8675731100000000 0.2435725900000000 0.7901423100000000 0.5000000000000000 0.5000000000000000 0.8331429700000000 0.7500000000000000 0.8814033900000000 0.8750000000000000 0.2500000000000000 0.1185966100000000 0.8750000000000000 0.1324268900000000 0.7564274100000000 0.7901423100000000 0.0000000000000000 0.5000000000000000 0.9168570300000000 0.3675731100000000 0.7564274100000000 0.9598576900000000 0.6324268900000001 0.2435725900000000 0.9598576900000000 0.1780269900000000 0.0746608100000000 0.1027268300000000 0.5751702200000000 0.3273307600000000 0.0675361800000000 0.5751702200000000 0.1726692400000000 0.1824638200000000 0.4248297800000000 0.6726692400000001 0.0675361800000000 0.4248297800000000 0.8273307599999999 0.1824638200000000 0.1780269900000000 0.4253391900000000 0.1472731700000000 0.8219730100000000 0.9253391900000000 0.1027268300000000 0.8219730100000000 0.5746608100000000 0.1472731700000000 0.6724783200000000 0.5804078100000001 0.2653088200000000 0.0804078100000000 0.8275216800000000 0.2346911800000000 0.0746608100000000 0.6780269900000000 0.3527268300000000 0.9195921900000000 0.1724783200000000 0.2346911800000000 0.9253391900000000 0.3219730100000000 0.3527268300000000 0.3275216800000000 0.4195921900000000 0.2653088200000000 0.6726692400000001 0.9248297800000000 0.3175361800000000 0.3273307600000000 0.0751702200000000 0.3175361800000000 0.1726692400000000 0.0751702200000000 0.4324638200000000 0.5746608100000000 0.3219730100000000 0.3972731700000000 0.5804078100000001 0.1724783200000000 0.5153088200000000 0.4253391900000000 0.6780269900000000 0.3972731700000000 0.4195921900000000 0.8275216800000000 0.5153088200000000 0.1724783200000000 0.4195921900000000 0.4846911800000000 0.8273307599999999 0.9248297800000000 0.4324638200000000 0.8275216800000000 0.5804078100000001 0.4846911800000000 0.6780269900000000 0.5746608100000000 0.6027268299999999 0.0751702200000000 0.8273307599999999 0.5675361800000001 0.0751702200000000 0.6726692400000001 0.6824638199999999 0.9248297800000000 0.1726692400000000 0.5675361800000001 0.9248297800000000 0.3273307600000000 0.6824638199999999 0.6780269900000000 0.9253391900000000 0.6472731700000001 0.3219730100000000 0.4253391900000000 0.6027268299999999 0.3219730100000000 0.0746608100000000 0.6472731700000001 0.1724783200000000 0.0804078100000000 0.7653088200000000 0.5804078100000001 0.3275216800000000 0.7346911800000000 0.5746608100000000 0.1780269900000000 0.8527268299999999 0.4195921900000000 0.6724783200000000 0.7346911800000000 0.4253391900000000 0.8219730100000000 0.8527268299999999 0.8275216800000000 0.9195921900000000 0.7653088200000000 0.1726692400000000 0.4248297800000000 0.8175361800000001 0.8273307599999999 0.5751702200000000 0.8175361800000001 0.6726692400000001 0.5751702200000000 0.9324638199999999 0.0746608100000000 0.8219730100000000 0.8972731700000000 0.0804078100000000 0.6724783200000000 0.0153088200000000 0.9253391900000000 0.1780269900000000 0.8972731700000000 0.9195921900000000 0.3275216800000000 0.0153088200000000 0.6724783200000000 0.9195921900000000 0.9846911800000000 0.3273307600000000 0.4248297800000000 0.9324638199999999 0.3275216800000000 0.0804078100000000 0.9846911800000000vasp-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