# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/01337ac9-1d90-4796-9b01-07ca2e0a1a9b/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 HfZrO4 / I4_1/a (88) / materials id 754964](https://mdr.nims.go.jp/datasets/836fcae9-f553-45a3-a10f-df6ac2a57cca) ## Fulltext elements: [Hf, Zr, 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: [178.5, 91.22, 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: [1.331341915495401e+03, 9.711672019263143e+02, 7.788812658310586e-02, -1.506846619033664e+02, 8.157215245978550e-02, 2.983788956092701e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.111104813734752e+05, 0.000000000000000e+00, 2.590794334606617e+04, 0.000000000000000e+00, 1.038812450009174e+05, 2.565320504183270e+01, -2.517161601785245e+01, -7.585078104745600e+01, 0.000000000000000e+00, -8.796223093106880e+04, 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