# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/daf3ac0f-bde1-418c-96f2-1ce00c2056f1/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 Ba3In2F12 / P4/mbm (127) / materials id 28274](https://mdr.nims.go.jp/datasets/d9c610c5-1b22-4da7-b1df-5a766ea353e1) ## Fulltext elements: [F, In, 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: [19.0, 114.8, 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: [3.485824737256498e+00, 2.512685570308650e-01, 2.049147807705217e+00, 2.064647485885116e+02, 3.021454537908015e+02, 3.129786543747710e+05, 1.569449002344822e+03, 6.671528339452777e+01, 9.416965258665414e+03, 2.314304704010143e+01, -5.538657802322966e+02, -8.653437681867543e+03, -1.975923219585850e+04, 9.392757593108681e+02, 2.235024816213077e+06, 0.000000000000000e+00, 0.000000000000000e+00, 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