# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/04c26ab9-fa5a-45b8-be24-df919d3d9b5f/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 Rb3TlO3 / P2_1/c (14) / materials id 28380](https://mdr.nims.go.jp/datasets/abc4c067-bb81-4fbb-88fd-5e0cb6bfd524) ## Fulltext elements: [O, Rb, Tl]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, 85.47, 204.4]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: [2.232193902331072e+01, 2.256378403487057e+00, 3.002306564230217e-01, 9.952442350484201e+02, -8.168251806375760e+01, 2.547515270531240e+01, 1.071128784779535e+06, -1.028973864366640e+06, 1.895264775542527e+04, -1.591133481885942e+04, 4.831475032756444e+03, -2.735709741992170e+05, -4.406504288344909e+06, 3.663549581169061e+01, -9.616298949538391e+04, -1.330106063729211e+03, 0.000000000000000e+00, 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