# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/930a0fdb-8530-403d-8db5-46645ebd94f4/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 CaPtO3 / Cmcm (63) / materials id 4784](https://mdr.nims.go.jp/datasets/1508a12e-fdd4-4255-bd5f-2803cf541afd) ## Fulltext elements: [O, Ca, Pt]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, 195.1]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: [2.996052033171517e-01, 5.150300015180315e-01, 1.894890197601666e-01, 2.019951953762445e+01, -1.165993712260786e+01, -1.877202446222931e+00, 3.343710922487271e+03, -1.700141679356131e+03, 6.371772668552070e+01, 7.817153463944487e+01, -4.940078757075779e+01, 3.548423687813409e+04, 7.510633080079541e+03, 9.212949678214382e+00, -1.307378767256292e+03, -3.123669800864458e+04, 0.000000000000000e+00, -1.145405697721002e+06, 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