# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/1b5d26bf-4bcf-4887-a470-34ad0a39e42d/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 Sc2O3 / Ia-3 (206) / materials id 216](https://mdr.nims.go.jp/datasets/a0e0dd08-80d9-404b-883e-b41344d5a0bd) ## Fulltext elements: [O, Sc]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, 44.96]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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [2.085290931838934e+00, 2.252529672979286e+00, 1.031116818867505e+02, -1.909421086925106e+04, 3.060170245888662e+03, 4.602068396855183e+01, -5.706292254863587e+03, 8.335117482674248e+05, 6.849630480131188e+04, -1.346759661897804e+04, 1.978217745865008e+03, -1.448723986810296e+05, -2.030027720111224e+06, 5.463170011576758e+04, 9.103782073723251e+03, -6.098849371271815e+01, -1.025184871750000e+05, -1.222054089405735e+07, 8.459472527103961e+03, 2.013579023940509e+04, 2.255306143474889e+01, -1.007777934390875e+05, -7.681271237324275e+06, 2.704010400913048e+03, 8.015910381439920e+02, -8.807535927960032e+01, 8.683473644306278e+04, -5.842118085189980e+06, 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