# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f452dac7-e07c-4986-b22a-421e164720ce/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 Ca2PN3 / Cmce (64) / materials id 8977](https://mdr.nims.go.jp/datasets/603f506c-5689-424d-a598-cf90b82ac104) ## Fulltext elements: [N, P, Ca]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: [14.01, 30.97, 40.08]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: [6.472147303070679e+00, -1.295193340851657e-01, 4.470185542665056e-01, 1.722377043700547e+01, 2.082883322178720e+01, 7.621166732022466e+01, -1.106543296274463e+03, 3.732858867949189e+02, 4.030542904550611e+03, 3.700997648935701e+00, -4.077411649039376e+01, 2.030907935750661e+03, 4.372636724902173e+01, 4.703079237024203e+02, 2.656946715352407e+04, 1.557262475696138e+04, 1.474686249432308e+05, -8.747667777973200e+05, 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