# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/ffa41669-23f8-4e9b-b7ac-092ca1caebb9/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 Ca2UO5 / P2_1/c (14) / materials id 17956](https://mdr.nims.go.jp/datasets/3f62dc74-816f-4847-83ff-9fc3ae28db8c) ## Fulltext elements: [O, Ca, U]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, 40.08, 238.0]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: [-2.557272445159750e+00, 2.091953140623610e+00, 4.468941460331036e-01, -1.144014822589660e+03, -1.260977590662724e+03, -2.486898369101406e+04, 2.458483661033664e+03, -1.245325069665220e+04, 1.928997291664240e+03, 5.894366022813787e+02, -5.134465129460521e+03, 6.085173093553849e+05, -4.003736955790019e+05, -2.148462526542841e+01, -1.677232606748516e+05, 2.655988042739880e+07, 0.000000000000000e+00, 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