# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/634c65db-41dd-4dfb-a1a4-d4a5ac9b8ab9/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 SrSc2O4 / Cmcm (63) / materials id 756354](https://mdr.nims.go.jp/datasets/cad7a62c-bd8a-4290-97e0-97ff5237117b)

## Fulltext

elements:      [Sr, Sc, 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:          [87.62, 44.96, 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: [-1.619551844985726e+01, 7.283865263689698e+01, 3.654931695007949e-01, 1.164832415845363e+02, 8.320264112190484e-02, 5.077174369735361e+00, 0.000000000000000e+00, 0.000000000000000e+00, 7.210399828564787e+04, 7.211425273583748e+05, 1.022882170123349e+05, 4.109522438050209e+06, -1.336133652654616e+04, 9.182795267532870e+01, -7.432454720060473e+02, 3.419576629494973e+04, -6.577241245324936e+04, -8.841138238809875e+03, 3.830621197767944e+01, 5.800672264913874e+02, -6.585995822353328e+02, 0.000000000000000e+00, 0.000000000000000e+00, -1.871649354922645e+05, -2.191742907939629e+06, -6.308631988959154e+05, 0.000000000000000e+00, 4.857046508102497e+04, 1.665885294341056e+03, 1.394708198194399e+03, 1.275267792337748e+04, -3.029551686918916e+06, 6.536682720337567e+04, -4.714664589685494e+01, -2.115907211274098e+02, -2.333510783724153e+03, 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