# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/013bcc6f-35ae-48b5-8938-ead12f17f038/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 / P2_1/c (14) / materials id 16795](https://mdr.nims.go.jp/datasets/37d53b46-3184-47ef-a8b0-c9dfeb989272) ## 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: [2.245518739351517e+00, -1.364582870277907e-01, 4.292236850691903e-01, 1.673261393134419e+03, 1.336955139110742e+02, 1.162476228752825e+03, 1.601989518559624e+02, 2.787235497900134e+00, 2.145059579456578e+03, 1.999443212676753e+00, 1.703898790534388e+02, -8.196784646003760e+04, 3.489045342701026e+03, 9.985308588064964e+01, 2.806496484325016e+04, 1.987354575718908e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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