# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/6a4b0139-d109-4a62-8d8c-7254df325f04/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 Ca2SiO4 / P2_1/c (14) / materials id 4180](https://mdr.nims.go.jp/datasets/11fd9834-cb1b-4bdf-8dbb-f351c0d223e0) ## Fulltext elements: [O, Si, 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: [16.0, 28.09, 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: [4.054155151811721e+00, -8.788634427893972e-02, 6.784524078565971e-01, 1.137726775040956e+04, 1.915441125370427e+01, 3.459313940109587e+02, -6.252782501440083e+01, 2.729241556104066e+02, 6.252758223638897e+03, 2.774656223273513e+00, -2.263771642852313e+02, -3.058501205624071e+05, 3.001301782302879e+02, -1.709370722125141e+02, -4.475082487607305e+02, 1.212248577788325e+05, 0.000000000000000e+00, 0.000000000000000e+00, 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