# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/7b44d14f-d79f-46e5-aece-3938cf4e8867/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 Tl2Pt5S6 / P2_1/c (14) / materials id 28805](https://mdr.nims.go.jp/datasets/e5b7d0df-8e98-4722-8f59-ef90562d594f) ## Fulltext elements: [S, Pt, Tl]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: [32.07, 195.1, 204.4]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: [7.087765180856574e+00, 9.179063088968064e-01, 8.508893574347519e+00, 6.645605788083305e+00, -5.225571071133488e+00, 1.389862618613402e+02, -1.229333431783039e+05, -7.454323927091221e+03, 1.123738732713554e+05, 4.040867421327486e+02, 1.547068380293498e+04, -8.478442477535032e+04, -4.216464809509730e+03, -9.124340673593449e+05, -7.666879301876633e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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