# Fileset

[polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/58ee75ba-9f61-4be2-8aa9-e24575af6bc3/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 PrOF / R-3m (166) / materials id 769173](https://mdr.nims.go.jp/datasets/643de873-99b9-43dd-94a5-3b094c68fc0a)

## Fulltext

elements:      [Pr, O, F]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:          [140.9, 16.0, 19.0]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: [5.208682261087464e+02, 8.222562978807546e-02, 1.264552321482826e-01, 1.567595281918378e+00, 1.256897407705412e+00, 6.729793685272529e-01, 0.000000000000000e+00, 2.200609337015345e+04, 1.217695580174537e+06, 1.312073852439589e+02, 1.886498305818201e+03, 6.385226066219959e+02, -1.118076493748870e+02, 1.629042770680009e+02, 1.590253019051669e+03, 7.167603935855549e+01, -6.765823652765541e+02, 8.946197612686186e+03, 2.008709683149234e+02, 1.772260881880185e+03, 7.538294514353753e+02, 0.000000000000000e+00, 1.267410519094003e+05, -1.371011873774874e+06, -9.968740274519179e+01, 1.590179391705228e+02, -5.465998843448906e+03, 1.493599045726360e+03, 1.044383382027838e+03, -3.728503113212603e+03, -1.943998521658539e+03, -4.308320558398381e+03, -3.343927745047079e+04, -1.285090436245664e+03, 2.723739050393432e+03, 3.783398759966165e+02, 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