# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/bc5ccb6d-5eea-46c5-bcc5-46b19290c38e/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 [First-principles lattice thermal conductivity calculation for CuSe3Br / Pmna (53) / materials id 28741](https://mdr.nims.go.jp/datasets/0225408b-adc0-4d82-80e6-86736477f21c) ## Fulltext elements: [Cu, Se, Br]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [63.55, 78.96, 79.9]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 6type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [0, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [1, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]- atom_type_pair: [2, 2] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1, 2]n_coeffs: 38511coeffs: [8.179278184012108e+04, -4.146900323488716e-01, 3.298768177406664e-02, -2.097276848752616e+00, -1.216143269482594e+02, -2.354116250717382e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.238910087059924e+03, -2.587225640471995e+02, -1.228723086611176e+03, 1.330262358185400e+05, 1.281528305475549e+03, 9.718415302745661e+05, 0.000000000000000e+00, -9.768100510854659e+02, 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