# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/22d3116e-c706-442b-9e2a-c2099cf62c1d/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 BaS3 / P-42_1m (113) / materials id 239](https://mdr.nims.go.jp/datasets/3c0bc2e1-88b5-4553-b0b3-f4ffce0707b0) ## Fulltext elements: [S, Ba]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, 137.3]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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [-7.034168220478676e-01, -7.694553373148162e+02, 1.344467181305010e+05, -3.671443751881553e+02, -7.135946331814014e+04, 1.455824966525885e+07, 0.000000000000000e+00, 0.000000000000000e+00, 8.829032982369972e+02, 1.290265069250162e+06, 5.682033561451013e+07, 0.000000000000000e+00, 0.000000000000000e+00, 1.080532616563595e+02, -2.917834103099189e+05, 2.479740046665964e+07, 0.000000000000000e+00, 0.000000000000000e+00, 5.770489004167288e+01, 6.065778673922311e+05, 6.995099675118589e+06, 0.000000000000000e+00, 0.000000000000000e+00, -1.345100043834499e+02, -1.060722230629496e+05, -6.304127327721566e+05, 0.000000000000000e+00, 0.000000000000000e+00, 3.315170742224119e+00, 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