# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/36a74f6b-cef6-487c-8490-78c9ca76cade/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 Ca(HO)2 / P2_1/c (14) / materials id 643392](https://mdr.nims.go.jp/datasets/0d2d3a50-ecaf-4edd-be4b-c1464de4d5b2) ## Fulltext elements: [Ca, H, O]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, 1.008, 16.0]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: [4.664818944426208e+02, 2.013230934159658e+00, 3.567479498149847e+00, 1.467923790643522e+00, -1.361820651773943e+00, 1.795787930772396e-01, 0.000000000000000e+00, 1.948970192526352e+05, 6.621084917237370e+04, 1.177915653688043e+03, 1.759648262217114e+02, 8.994510006761761e+02, 5.246173368989959e+01, 1.815820297585360e+02, -1.470054045335962e+02, 1.199615064315665e+04, 2.614714414174907e+02, -6.032489990705287e+01, 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