# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/44c8deb8-5e71-4376-bd42-d41984479edf/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 CaNb2O4 / Pbcm (57) / materials id 29792](https://mdr.nims.go.jp/datasets/dcfac0d8-80c1-4331-a66f-7142f84c1a11) ## Fulltext elements: [Nb, Ca, 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: [92.91, 40.08, 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: [2.810424380181182e-01, 1.702343940513961e+01, 2.313567199662628e-02, 2.540515763080365e+02, 8.121292337348408e-02, 2.450848927309994e+00, 9.228838011945150e+04, -1.553217469048063e+06, 2.611141042288704e+03, -1.142915247574534e+05, -1.605040285335270e+04, 0.000000000000000e+00, 6.403305331667566e+03, 4.780634206398612e+00, -2.554018192537405e+02, 8.270548117266494e+02, 0.000000000000000e+00, -9.581782072190524e+04, 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