# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/fadb7ba4-cfe2-4afa-ae08-b7008a69fef4/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 Zr3N2O3 / Cmcm (63) / materials id 755998](https://mdr.nims.go.jp/datasets/4f771bf6-8f53-48bd-b6d8-e5bbded5ed8b) ## Fulltext elements: [Zr, N, 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: [91.22, 14.01, 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: [4.169318033821714e+02, 1.218601835477916e+00, 4.695935728671786e-01, 7.576420334897772e+00, 4.846032766434100e+00, 3.386088058659019e+01, -1.568359635112224e+07, 1.688182982852707e+05, -1.165355004671291e+05, -3.206639635227332e-01, 2.802832464690146e+02, 4.954379077708892e+03, 2.492057767737467e+03, 7.205302444805201e+01, 3.095963718274070e+03, 6.161695409105120e+03, 7.083577436170247e+04, 9.873300230883634e+02, 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