# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/d6d010fc-37f5-42fe-b722-b7923ed68f36/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 CoAsS / Pca2_1 (29) / materials id 4627](https://mdr.nims.go.jp/datasets/2ab15178-a046-40b5-ac0b-7c0bbe4ac320) ## Fulltext elements: [S, Co, As]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, 58.93, 74.92]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: [3.257507268840222e+01, -6.858091042778017e-01, 6.443010968513752e-01, 1.195356257132270e+03, -2.450681027356400e-01, 7.738037311019274e+01, 2.556237765275719e+05, 3.040340533288159e+03, 1.136607332053389e+03, 2.964481889898750e+01, -1.263207808796502e+02, 3.889952263813873e+06, 3.978092917762530e+02, 8.801868015045507e+02, -3.769108650505658e+01, 1.357126196563597e+04, 0.000000000000000e+00, -1.970631451912034e+06, 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