# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/54b51a62-52bc-44e2-8008-bf0743acc07f/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 K2PSe3 / P2_1/c (14) / materials id 31314](https://mdr.nims.go.jp/datasets/ce40618a-ac6c-4cb8-a089-3a34459300fe) ## Fulltext elements: \[P, K, Se\] cutoff: 8.0 pair\_type: gaussian feature\_type: gtinv model\_type: 3 max\_p: 2 max\_l: 8 gtinv\_order: 3 gtinv\_maxl: \[8, 8\] gtinv\_sym: \[0, 0\] gtinv\_version: 1 electrostatic: 0 mass: \[30.97, 39.1, 78.96\] n\_pair\_params: 11 pair\_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: 6 type\_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: 1 type\_indices: \[0, 1, 2\] n\_coeffs: 38511 coeffs: \[2.771916005251962e-01, -7.946571924507069e+01, -4.428758176625722e-02, 1.223833680864639e+04, 5.410583482869627e+01, -1.542309306016779e+02, 8.875897749085266e+01, -5.736812617336834e+05, 7.180062178093186e+01, 0.000000000000000e+00, -2.817826490302070e+04, 0.000000000000000e+00, 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