# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8a09cb5c-53ee-40f9-a8c7-7498a3ef44a1/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 Tb2CaS4 / I-42d (122) / materials id 38327](https://mdr.nims.go.jp/datasets/ecb7e4ab-545e-4f4e-bd81-ef369c8103f3) ## Fulltext elements: [Ca, S, Tb]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: [40.08, 32.07, 158.9]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, 5.018938158353462e+00, 4.075018622871198e+03, 6.797500552967895e+01, 9.297130978524642e+00, -2.188633965545082e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.146156487411380e+04, 0.000000000000000e+00, -5.748611252181371e+05, -2.614926512738460e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 1.183647274116474e+06, 2.175835906659588e+03, 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