# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8641e3f6-2b68-47d2-9b15-5545203b55c5/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 Ba2B2O5 / P2_1/c (14) / materials id 771158](https://mdr.nims.go.jp/datasets/3a5aa849-36f1-41a0-b941-972dff4fff48) ## Fulltext elements: [Ba, B, 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, 10.81, 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: [2.132279294853331e+04, -3.248940787891773e+01, 1.467408498587984e+00, -1.093899503733392e+01, -4.989942212360365e-01, 2.165656195373803e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 7.853554796147842e+06, -4.782456666975350e+05, -2.178317288441551e+04, 3.605644419267920e+03, -5.056401051087694e+03, -7.580109445280418e+02, -1.370595012119731e+03, 7.623271313856279e+04, 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