# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/a6c0a2d5-0cf6-47fd-9b20-d3aa3254eb51/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 CaTcN3 / C2/m (12) / materials id 989638](https://mdr.nims.go.jp/datasets/ccc45e05-ed99-4999-9e2b-ed854426d2af) ## Fulltext elements: [Ca, Tc, N]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, 99, 14.01]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: [-1.126463138738189e+04, -3.065252191129283e+01, 4.440516149207578e+00, -2.077347597808495e+02, 6.801220353121437e-01, -1.153925652841804e+00, 0.000000000000000e+00, 0.000000000000000e+00, -5.890159585028606e+06, 5.338839149041073e+06, 1.006283361182672e+06, -2.977229746868534e+07, 1.038717662393932e+05, 1.160050735651060e+03, -2.340238886724208e+03, -5.207203192260447e+01, 4.867919121265388e+06, -5.757095477770176e+03, 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