# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/f4a3150d-c50e-47c9-a803-d14192d4208b/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 Rb2AgBr3 / Pnma (62) / materials id 567714](https://mdr.nims.go.jp/datasets/ac8fab28-09d4-4d42-a964-f23ea6a1d88c) ## Fulltext elements: \[Rb, Ag, Br\] 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: \[85.47, 107.9, 79.9\] 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: \[0.000000000000000e+00, -5.378041996661954e+02, 1.438883783655932e+02, 0.000000000000000e+00, 1.459639792047085e+00, -4.243413214010613e+03, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 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