# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8ac8dbf9-ab2c-4d41-a926-c319a664e958/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 Er2TiO5 / Pnma (62) / materials id 774567](https://mdr.nims.go.jp/datasets/dc333cb8-7d02-469f-bd79-29832a20b517) ## Fulltext elements: [Er, Ti, O]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: [167.3, 47.88, 16.0]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: [4.492882473109919e+03, -2.120330586850591e+02, 1.907828168671955e+00, -1.747976522973799e+03, -1.345802162862442e+00, 4.320147137851083e+00, 0.000000000000000e+00, 0.000000000000000e+00, 2.569178170450419e+05, -5.680418487988859e+05, -1.417745540262725e+05, 0.000000000000000e+00, 3.122558357229817e+04, -8.247436632215437e+01, -6.983430318906377e+02, 3.823163361883693e+03, 0.000000000000000e+00, 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