# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6f6c37ab-0847-4765-a0d1-01c3d803492b/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 BaUO4 / Pbcm (57) / materials id 5611](https://mdr.nims.go.jp/datasets/990b79ce-e55c-4c53-ac6b-c5b71bcc9ad7) ## Fulltext elements: [O, Ba, U]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: [16.0, 137.3, 238.0]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: [1.667078886981619e+01, -6.154268129640370e-01, 2.584665630731571e-01, -1.845766425295093e+03, -1.040123983369278e+03, 1.433756218251256e+04, 1.920742154571703e+03, 5.986981874791664e+04, 2.600554281484303e+03, -1.659327166182354e+04, 2.398905225981166e+03, 0.000000000000000e+00, 0.000000000000000e+00, 1.230016171997654e+01, 1.107977353665977e+05, 1.578200526580026e+07, 0.000000000000000e+00, 0.000000000000000e+00, 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