# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/3957ee6a-7e71-40e8-a6c9-e2550a8fd0cf/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 BaS2 / C2/c (15) / materials id 684](https://mdr.nims.go.jp/datasets/2a68d7e4-fa9c-4fd4-b403-e46a34e45404) ## 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: [2.740322194307201e+00, 1.152353775775954e+03, 0.000000000000000e+00, -6.418793659275569e+01, 3.854289105445545e+04, -6.898530984801535e+06, 0.000000000000000e+00, 0.000000000000000e+00, 1.187279811747981e+02, -4.024936114489166e+04, -2.611122385982504e+07, 0.000000000000000e+00, 0.000000000000000e+00, 7.063183484161471e+00, -3.817734245545876e+04, -4.850646290192767e+06, 0.000000000000000e+00, 0.000000000000000e+00, 3.256942262402809e+01, -3.985924942795326e+04, 2.009082815941653e+07, 0.000000000000000e+00, 0.000000000000000e+00, -5.402656010610456e+01, -7.138597751140938e+04, -6.322412025305717e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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