# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/2ebfef95-f7eb-4da4-ae06-cc8d92b18f92/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 SmPO4 / P2_1/c (14) / materials id 3831](https://mdr.nims.go.jp/datasets/183db6ad-82b0-41be-ab25-feadddf6e6cd) ## Fulltext elements: [O, P, Sm]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: [16.0, 30.97, 150.4]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: [1.932673721261124e+00, -1.131336927090107e-01, 8.217854242261708e-01, -3.403255310230108e+03, -5.492349228688249e+00, 3.909827986821912e+04, 3.543438794847255e+01, 1.377694767810084e+02, 6.037791814332044e+03, 1.709503989161144e+00, -1.261863062253694e+02, 2.266294961706457e+05, 4.351157656389426e+02, -3.957278120623143e+02, 5.794700184544359e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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