# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/241d3d02-cfcc-4e10-af35-3b438a9075f3/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 Hg3(ClO)2 / P2_1/c (14) / materials id 540645](https://mdr.nims.go.jp/datasets/a3a29f99-833c-4009-a7d2-a5df05e42cfa) ## Fulltext elements: [Hg, Cl, 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: [200.6, 35.45, 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: [-1.422958719495933e+02, 7.705763272028426e-01, 2.992967048234632e-01, -1.937840019190020e+02, 2.477728718796858e+02, 2.271798262581620e+01, 0.000000000000000e+00, 2.506760881052922e+06, 2.034557868992696e+04, -5.785157656893755e+03, -1.285702830403757e+03, -6.816212164426363e+05, -2.386190959793392e+03, -6.334445205389198e+01, 2.213181288351988e+04, 1.186527414593791e+03, 0.000000000000000e+00, 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