# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/4327f750-026f-4b05-9ee4-9817a4d5816a/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 CaTiO3 / Pnma (62) / materials id 4019](https://mdr.nims.go.jp/datasets/df80913e-072e-4f6b-a920-e015fb670147) ## Fulltext elements: [O, Ca, Ti]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, 40.08, 47.88]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: [4.714809753453745e+00, 3.289203644757489e-01, 2.138432413647831e-02, -4.429391308706142e+02, 7.210205232969468e+00, -4.035008267358261e+03, 2.635891982121577e+03, 5.255417741241042e+02, 1.146182362959642e+02, 6.887161497526284e+01, -6.467826823971687e+01, -4.466606007765412e+05, 6.453210497488021e+03, 9.756038456906044e+00, -8.035632354410988e+02, 1.657761369392352e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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