# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/27cecdc7-b82d-4b5f-97b5-35162e193d8b/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 Yb(ZnAs)2 / P-3m1 (164) / materials id 10314](https://mdr.nims.go.jp/datasets/cfdd637f-f482-4cc4-b972-26a8852dfee0) ## Fulltext elements: [Zn, As, Yb]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: [65.39, 74.92, 173.0]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: [9.450577461399285e-01, 3.597489709694582e-01, 4.001156815958963e+00, 7.074587200454655e+03, 4.176159560707642e-01, -4.594897393647153e+03, 1.063548363494931e+03, 1.653675434661153e+02, 2.674590397390218e+05, 1.331453881972253e+02, -8.765402663400513e+03, 0.000000000000000e+00, 3.876136852173873e+03, 0.000000000000000e+00, 2.146930004836521e+04, 0.000000000000000e+00, 0.000000000000000e+00, 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