# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8bdd1cea-e6ec-4092-b7a7-628fa33ae54c/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 Nd3S2Cl5 / P2_1/c (14) / materials id 556023](https://mdr.nims.go.jp/datasets/17343bff-6082-4dfa-b4f8-739322db7965) ## Fulltext elements: [Nd, S, Cl]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: [144.2, 32.07, 35.45]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: [5.189243530750011e+04, 1.951600358669638e+00, 9.451934621708750e+00, 1.705809614872624e+01, 1.203171902492122e+01, 6.902668891334812e+01, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 4.775536997392032e+03, -3.889753209734154e+04, -2.700111687149353e+05, 1.579728514808842e+06, -7.846333700461374e+03, 3.822229124139461e+06, 1.156373286068688e+06, 0.000000000000000e+00, 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