# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b4ab5327-88a3-4dc3-af33-e477026ca5d9/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 NaTaO3 / Pnma (62) / materials id 3858](https://mdr.nims.go.jp/datasets/e9cfdcf4-9ce9-487a-87bf-0ad64d2f4884) ## Fulltext elements: [O, Na, Ta]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, 22.99, 180.9]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: [6.372013397620346e+00, 2.001685332499998e-01, 2.695564813399853e-01, -8.602253459630988e+02, 7.470764441881467e+00, -2.868793505545857e+03, 8.579244947781970e+03, 1.097818696309971e+03, 5.220019461616469e+01, 9.888654809697245e+01, -9.837977953038829e+01, -4.501250030557082e+06, -4.232294641511757e+04, 2.147712412454521e+01, -1.720573549512450e+03, 3.022264184493731e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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