# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/c9cc5e75-c772-45f2-8f00-f540dac4eb60/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 NdTaO4 / P2_1/c (14) / materials id 18433](https://mdr.nims.go.jp/datasets/7305f43c-ad5e-40ff-a0fa-a4ac74d7f6b7) ## Fulltext elements: [O, Nd, 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, 144.2, 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: [8.939467007090988e+00, 1.157633805824991e+00, -2.336663582177140e-01, 1.144269079735830e+04, 1.987653092625202e+02, 1.155669936047092e+03, -6.668327506518614e+03, 1.030643061013030e+04, -1.291217689029182e+01, 2.752144221697881e+02, -5.394462893736562e+02, 2.923082166509815e+06, -5.778804167208966e+05, 1.886847990638831e+01, 2.176758425754228e+05, 7.646339403128437e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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