# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/c79c72b6-63e1-41cb-b0bb-57949accfe19/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 CaSiN2 / Pbca (61) / materials id 568965](https://mdr.nims.go.jp/datasets/e008f3d6-94f6-44a5-b81f-d598fd0d6b88) ## Fulltext elements: [Ca, Si, N]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, 28.09, 14.01]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: [3.077142583149681e+01, 1.713867667943362e+01, 7.115606243586253e-01, -4.816229976218400e+01, -2.005430726020131e-01, 3.793290680029823e+00, -3.897061250770705e+05, -4.293083785441788e+05, 6.771375964485855e+04, -6.570615007453044e+04, 4.506808315373327e+04, -1.731489393966610e+06, 6.794985089184981e+02, 2.579300713363260e+02, -7.027129822501972e+01, 9.816701819445987e+03, -1.566713489634449e+06, 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