# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/50e2c1dd-69ee-4c89-9926-659fe3ed1c59/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 Ba2TiO4 / P2_1/c (14) / materials id 3397](https://mdr.nims.go.jp/datasets/4e0415a6-0202-474f-a0ac-66390fd5e314) ## Fulltext elements: [O, Ti, Ba]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, 47.88, 137.3]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: [2.411480316172105e+01, -1.070625609515690e-01, -5.047197649462027e+00, 0.000000000000000e+00, 4.746227789939543e+02, 1.339947361064368e+04, 5.637861257534874e+04, 4.593656324517088e+03, 2.085167477510761e+05, 1.075421947322736e+01, -2.775387719246562e+03, 0.000000000000000e+00, 2.914529483709936e+04, -1.221959961486746e+04, 9.419967661441533e+05, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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