# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/5746e0b6-c618-4406-8788-a72e0c07b738/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 Ba3(BrO)2 / P2_1/c (14) / materials id 771008](https://mdr.nims.go.jp/datasets/1429cd92-2b5e-41f2-acf6-83c15e1136a4) ## Fulltext elements: [Ba, Br, 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: [137.3, 79.9, 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: [1.369393772185509e+03, -4.179109548687281e+01, -7.337247600754060e+00, -5.649455057345089e+01, -7.238005483635567e+01, -1.110703236680717e+02, 0.000000000000000e+00, 0.000000000000000e+00, 6.373449060057949e+05, 1.039031975580063e+07, -3.687077515519618e+05, 0.000000000000000e+00, 0.000000000000000e+00, -3.782253987643592e+03, -5.607753164290918e+06, -4.170909444159670e+05, 0.000000000000000e+00, 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