# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/b25ac6d5-a4e2-42b5-a7bc-93e6ae3f6408/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 IrCl3 / Fddd (70) / materials id 568208](https://mdr.nims.go.jp/datasets/79ae28c0-2752-49ad-b7ab-b52fa5cacd2a) ## Fulltext elements: [Ir, Cl]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: [192.2, 35.45]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: 3type_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: [1, 1] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0, 1]n_coeffs: 8283coeffs: [6.763231135508153e+02, 9.372155749177347e-01, 7.614415112883435e+00, 0.000000000000000e+00, -3.291006581852791e+05, 8.823210293884412e+01, -6.795841368192343e+04, -2.285161402394111e+04, 0.000000000000000e+00, 7.430646122441835e+06, -7.597566924586363e+02, 7.772344526033590e+04, 1.337301508987507e+06, 0.000000000000000e+00, -6.859434491071356e+05, 6.824540542042391e+03, -1.217836209179501e+06, 2.983118237824083e+07, 0.000000000000000e+00, 9.566243550317377e+06, -1.557903134221577e+03, -5.678381398995480e+04, -8.205695774363562e+06, 0.000000000000000e+00, 3.593923319983932e+06, -1.381331009740870e+02, -1.748026605461684e+05, 1.958986294874513e+06, 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