# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/8a1f5a28-4328-4de3-8fb9-2f9f79fa4eb6/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 Hg2P3Br / Pbcn (60) / materials id 28874](https://mdr.nims.go.jp/datasets/44ac9a1a-002f-4550-a061-2aa42c475a72) ## Fulltext elements: [P, Br, Hg]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: [30.97, 79.9, 200.6]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: [1.170503821498552e-01, 1.272733143116312e+02, 1.072219293268400e+00, 8.788639368130777e+04, 5.942787617208910e+01, 9.139313825749296e+03, 8.906867110543384e+01, 6.619882949236000e+05, 1.981832230358957e+02, 0.000000000000000e+00, 1.080337283874735e+06, 0.000000000000000e+00, 0.000000000000000e+00, 5.710728030990056e+02, -3.336720112489774e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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