# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/701b825d-bc51-481b-9b8c-b6744497bc0a/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 Ba3SiS5 / Pnma (62) / materials id 27805](https://mdr.nims.go.jp/datasets/eef695e0-0794-4a69-949d-f2af2548152c) ## Fulltext elements: [Si, 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: [28.09, 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: 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: [0.000000000000000e+00, 2.150427849921723e-01, 4.443385133614580e+02, 2.571211423823204e+01, 9.208605245791527e+01, -9.769833551526517e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 3.277987854784611e+01, 3.505846664005652e+05, 4.501197286845062e+04, 5.697423341232377e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.044197062632840e+06, 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