# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/21469e49-757f-4a5c-801b-174a91c7cbb3/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 Ba2P7Cl / P2_1/m (11) / materials id 569613](https://mdr.nims.go.jp/datasets/97471978-bea1-463a-b177-86ebc310b049) ## Fulltext elements: [Ba, P, 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: [137.3, 30.97, 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: [4.516385413269128e+05, -1.885639596600205e+01, -7.351609863950061e+00, -6.036126241392521e-01, -1.646218578316485e+03, -1.560912238102093e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.047233540088305e+07, 0.000000000000000e+00, -2.783114959436766e+05, 0.000000000000000e+00, 2.639508337669711e+05, 0.000000000000000e+00, 0.000000000000000e+00, -6.401382053497310e+02, 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