# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/633924b3-f1b4-4947-b261-2c0658f48eda/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 CaAlF5 / C2/c (15) / materials id 8836](https://mdr.nims.go.jp/datasets/221a248f-ab42-4d92-b52b-81c4ae15b8a5) ## Fulltext elements: [F, Al, Ca]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: [19.0, 26.98, 40.08]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: [1.787305877649659e+00, -8.422226553449663e-02, 3.294705989112887e-01, 1.119197649393278e+03, 6.270701440475120e+01, 2.800746159863758e+03, 2.758661723205106e+02, -1.704299471891526e+01, 4.767048245704040e+03, 1.359636739508185e+00, 3.013074133179315e+02, -1.044185397283924e+04, 9.189265726995172e+02, 8.386568870292581e+01, -1.187241285498623e+04, 1.015116881594527e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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