# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8e69045-4f68-42a8-828f-f7a0c2013e95/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 [Ab-initio phonon calculation for KSi / P-43n (218) / materials id 1217](https://mdr.nims.go.jp/datasets/f444d0e8-b32c-4a60-b85e-384ac78d78c8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.533904150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.533904150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.533904150000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.063106320000000, 0.426332180000000, 0.317655300000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.063106320000000, 0.573667820000000, 0.682344700000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.426332180000000, 0.317655300000000, 0.063106320000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.573667820000000, 0.317655300000000, 0.936893680000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.317655300000000, 0.063106320000000, 0.426332180000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.682344700000000, 0.936893680000000, 0.426332180000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.436893680000000, 0.182344700000000, 0.926332180000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.436893680000000, 0.817655300000000, 0.073667820000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.563106320000000, 0.182344700000000, 0.073667820000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.817655300000000, 0.073667820000000, 0.436893680000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.073667820000000, 0.563106320000000, 0.182344700000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.073667820000000, 0.436893680000000, 0.817655300000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.182344700000000, 0.926332180000000, 0.436893680000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.926332180000000, 0.436893680000000, 0.182344700000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.182344700000000, 0.073667820000000, 0.563106320000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.568277760000000, 0.568277760000000, 0.568277760000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.926332180000000, 0.563106320000000, 0.817655300000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.682344700000000, 0.063106320000000, 0.573667820000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.317655300000000, 0.936893680000000, 0.573667820000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.426332180000000, 0.682344700000000, 0.936893680000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.573667820000000, 0.682344700000000, 0.063106320000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.936893680000000, 0.573667820000000, 0.317655300000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.936893680000000, 0.426332180000000, 0.682344700000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.563106320000000, 0.817655300000000, 0.926332180000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.068277760000000, 0.068277760000000, 0.068277760000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.431722240000000, 0.568277760000000, 0.431722240000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.568277760000000, 0.431722240000000, 0.431722240000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.431722240000000, 0.431722240000000, 0.568277760000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.068277760000000, 0.931722240000000, 0.931722240000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.931722240000000, 0.931722240000000, 0.068277760000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.931722240000000, 0.068277760000000, 0.931722240000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.817655300000000, 0.926332180000000, 0.563106320000000 ] mass: 28.085500 - symbol: K # 33 coordinates: [ 0.565980760000000, 0.836399540000000, 0.641349160000000 ] mass: 39.098300 - symbol: K # 34 coordinates: [ 0.336399540000000, 0.934019240000000, 0.858650840000000 ] mass: 39.098300 - symbol: K # 35 coordinates: [ 0.065980760000000, 0.141349160000000, 0.336399540000000 ] mass: 39.098300 - symbol: K # 36 coordinates: [ 0.934019240000000, 0.141349160000000, 0.663600460000000 ] mass: 39.098300 - symbol: K # 37 coordinates: [ 0.141349160000000, 0.336399540000000, 0.065980760000000 ] mass: 39.098300 - symbol: K # 38 coordinates: [ 0.858650840000000, 0.663600460000000, 0.065980760000000 ] mass: 39.098300 - symbol: K # 39 coordinates: [ 0.163600460000000, 0.358650840000000, 0.565980760000000 ] mass: 39.098300 - symbol: K # 40 coordinates: [ 0.163600460000000, 0.641349160000000, 0.434019240000000 ] mass: 39.098300 - symbol: K # 41 coordinates: [ 0.836399540000000, 0.358650840000000, 0.434019240000000 ] mass: 39.098300 - symbol: K # 42 coordinates: [ 0.641349160000000, 0.434019240000000, 0.163600460000000 ] mass: 39.098300 - symbol: K # 43 coordinates: [ 0.434019240000000, 0.836399540000000, 0.358650840000000 ] mass: 39.098300 - symbol: K # 44 coordinates: [ 0.434019240000000, 0.163600460000000, 0.641349160000000 ] mass: 39.098300 - symbol: K # 45 coordinates: [ 0.358650840000000, 0.565980760000000, 0.163600460000000 ] mass: 39.098300 - symbol: K # 46 coordinates: [ 0.565980760000000, 0.163600460000000, 0.358650840000000 ] mass: 39.098300 - symbol: K # 47 coordinates: [ 0.358650840000000, 0.434019240000000, 0.836399540000000 ] mass: 39.098300 - symbol: K # 48 coordinates: [ 0.641349160000000, 0.565980760000000, 0.836399540000000 ] mass: 39.098300 - symbol: K # 49 coordinates: [ 0.336399540000000, 0.065980760000000, 0.141349160000000 ] mass: 39.098300 - symbol: K # 50 coordinates: [ 0.858650840000000, 0.336399540000000, 0.934019240000000 ] mass: 39.098300 - symbol: K # 51 coordinates: [ 0.141349160000000, 0.663600460000000, 0.934019240000000 ] mass: 39.098300 - symbol: K # 52 coordinates: [ 0.065980760000000, 0.858650840000000, 0.663600460000000 ] mass: 39.098300 - symbol: K # 53 coordinates: [ 0.934019240000000, 0.858650840000000, 0.336399540000000 ] mass: 39.098300 - symbol: K # 54 coordinates: [ 0.663600460000000, 0.934019240000000, 0.141349160000000 ] mass: 39.098300 - symbol: K # 55 coordinates: [ 0.663600460000000, 0.065980760000000, 0.858650840000000 ] mass: 39.098300 - symbol: K # 56 coordinates: [ 0.836399540000000, 0.641349160000000, 0.565980760000000 ] mass: 39.098300 - symbol: K # 57 coordinates: [ 0.333349270000000, 0.333349270000000, 0.333349270000000 ] mass: 39.098300 - symbol: K # 58 coordinates: [ 0.166650730000000, 0.833349270000000, 0.166650730000000 ] mass: 39.098300 - symbol: K # 59 coordinates: [ 0.833349270000000, 0.166650730000000, 0.166650730000000 ] mass: 39.098300 - symbol: K # 60 coordinates: [ 0.166650730000000, 0.166650730000000, 0.833349270000000 ] mass: 39.098300 - symbol: K # 61 coordinates: [ 0.333349270000000, 0.666650730000000, 0.666650730000000 ] mass: 39.098300 - symbol: K # 62 coordinates: [ 0.666650730000000, 0.666650730000000, 0.333349270000000 ] mass: 39.098300 - symbol: K # 63 coordinates: [ 0.666650730000000, 0.333349270000000, 0.666650730000000 ] mass: 39.098300 - symbol: K # 64 coordinates: [ 0.833349270000000, 0.833349270000000, 0.833349270000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.079783600387594, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.079783600387594, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079783600387594 ] # c*unit_cell: lattice: - [ 12.533904150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.533904150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.533904150000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.063106320000000, 0.426332180000000, 0.317655300000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.063106320000000, 0.573667820000000, 0.682344700000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.426332180000000, 0.317655300000000, 0.063106320000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.573667820000000, 0.317655300000000, 0.936893680000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.317655300000000, 0.063106320000000, 0.426332180000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.682344700000000, 0.936893680000000, 0.426332180000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.436893680000000, 0.182344700000000, 0.926332180000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.436893680000000, 0.817655300000000, 0.073667820000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.563106320000000, 0.182344700000000, 0.073667820000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.817655300000000, 0.073667820000000, 0.436893680000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.073667820000000, 0.563106320000000, 0.182344700000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.073667820000000, 0.436893680000000, 0.817655300000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.182344700000000, 0.926332180000000, 0.436893680000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.926332180000000, 0.436893680000000, 0.182344700000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.182344700000000, 0.073667820000000, 0.563106320000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.568277760000000, 0.568277760000000, 0.568277760000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.926332180000000, 0.563106320000000, 0.817655300000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.682344700000000, 0.063106320000000, 0.573667820000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.317655300000000, 0.936893680000000, 0.573667820000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.426332180000000, 0.682344700000000, 0.936893680000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.573667820000000, 0.682344700000000, 0.063106320000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.936893680000000, 0.573667820000000, 0.317655300000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.936893680000000, 0.426332180000000, 0.682344700000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.563106320000000, 0.817655300000000, 0.926332180000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.068277760000000, 0.068277760000000, 0.068277760000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.431722240000000, 0.568277760000000, 0.431722240000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.568277760000000, 0.431722240000000, 0.431722240000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.431722240000000, 0.431722240000000, 0.568277760000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.068277760000000, 0.931722240000000, 0.931722240000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.931722240000000, 0.931722240000000, 0.068277760000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.931722240000000, 0.068277760000000, 0.931722240000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.817655300000000, 0.926332180000000, 0.563106320000000 ] mass: 28.085500 reduced_to: 32 - symbol: K # 33 coordinates: [ 0.565980760000000, 0.836399540000000, 0.641349160000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.336399540000000, 0.934019240000000, 0.858650840000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.065980760000000, 0.141349160000000, 0.336399540000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.934019240000000, 0.141349160000000, 0.663600460000000 ] mass: 39.098300 reduced_to: 36 - symbol: K # 37 coordinates: [ 0.141349160000000, 0.336399540000000, 0.065980760000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.858650840000000, 0.663600460000000, 0.065980760000000 ] mass: 39.098300 reduced_to: 38 - symbol: K # 39 coordinates: [ 0.163600460000000, 0.358650840000000, 0.565980760000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.163600460000000, 0.641349160000000, 0.434019240000000 ] mass: 39.098300 reduced_to: 40 - symbol: K # 41 coordinates: [ 0.836399540000000, 0.358650840000000, 0.434019240000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.641349160000000, 0.434019240000000, 0.163600460000000 ] mass: 39.098300 reduced_to: 42 - symbol: K # 43 coordinates: [ 0.434019240000000, 0.836399540000000, 0.358650840000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.434019240000000, 0.163600460000000, 0.641349160000000 ] mass: 39.098300 reduced_to: 44 - symbol: K # 45 coordinates: [ 0.358650840000000, 0.565980760000000, 0.163600460000000 ] mass: 39.098300 reduced_to: 45 - symbol: K # 46 coordinates: [ 0.565980760000000, 0.163600460000000, 0.358650840000000 ] mass: 39.098300 reduced_to: 46 - symbol: K # 47 coordinates: [ 0.358650840000000, 0.434019240000000, 0.836399540000000 ] mass: 39.098300 reduced_to: 47 - symbol: K # 48 coordinates: [ 0.641349160000000, 0.565980760000000, 0.836399540000000 ] mass: 39.098300 reduced_to: 48 - symbol: K # 49 coordinates: [ 0.336399540000000, 0.065980760000000, 0.141349160000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.858650840000000, 0.336399540000000, 0.934019240000000 ] mass: 39.098300 reduced_to: 50 - symbol: K # 51 coordinates: [ 0.141349160000000, 0.663600460000000, 0.934019240000000 ] mass: 39.098300 reduced_to: 51 - symbol: K # 52 coordinates: [ 0.065980760000000, 0.858650840000000, 0.663600460000000 ] mass: 39.098300 reduced_to: 52 - symbol: K # 53 coordinates: [ 0.934019240000000, 0.858650840000000, 0.336399540000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.663600460000000, 0.934019240000000, 0.141349160000000 ] mass: 39.098300 reduced_to: 54 - symbol: K # 55 coordinates: [ 0.663600460000000, 0.065980760000000, 0.858650840000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.836399540000000, 0.641349160000000, 0.565980760000000 ] mass: 39.098300 reduced_to: 56 - symbol: K # 57 coordinates: [ 0.333349270000000, 0.333349270000000, 0.333349270000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.166650730000000, 0.833349270000000, 0.166650730000000 ] mass: 39.098300 reduced_to: 58 - symbol: K # 59 coordinates: [ 0.833349270000000, 0.166650730000000, 0.166650730000000 ] mass: 39.098300 reduced_to: 59 - symbol: K # 60 coordinates: [ 0.166650730000000, 0.166650730000000, 0.833349270000000 ] mass: 39.098300 reduced_to: 60 - symbol: K # 61 coordinates: [ 0.333349270000000, 0.666650730000000, 0.666650730000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.666650730000000, 0.666650730000000, 0.333349270000000 ] mass: 39.098300 reduced_to: 62 - symbol: K # 63 coordinates: [ 0.666650730000000, 0.333349270000000, 0.666650730000000 ] mass: 39.098300 reduced_to: 63 - symbol: K # 64 coordinates: [ 0.833349270000000, 0.833349270000000, 0.833349270000000 ] mass: 39.098300 reduced_to: 64supercell: lattice: - [ 12.533904150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.533904150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.533904150000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.063106320000000, 0.426332180000000, 0.317655300000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.063106320000000, 0.573667820000000, 0.682344700000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.426332180000000, 0.317655300000000, 0.063106320000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.573667820000000, 0.317655300000000, 0.936893680000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.317655300000000, 0.063106320000000, 0.426332180000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.682344700000000, 0.936893680000000, 0.426332180000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.436893680000000, 0.182344700000000, 0.926332180000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.436893680000000, 0.817655300000000, 0.073667820000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.563106320000000, 0.182344700000000, 0.073667820000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.817655300000000, 0.073667820000000, 0.436893680000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.073667820000000, 0.563106320000000, 0.182344700000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.073667820000000, 0.436893680000000, 0.817655300000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.182344700000000, 0.926332180000000, 0.436893680000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.926332180000000, 0.436893680000000, 0.182344700000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.182344700000000, 0.073667820000000, 0.563106320000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.568277760000000, 0.568277760000000, 0.568277760000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.926332180000000, 0.563106320000000, 0.817655300000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.682344700000000, 0.063106320000000, 0.573667820000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.317655300000000, 0.936893680000000, 0.573667820000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.426332180000000, 0.682344700000000, 0.936893680000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.573667820000000, 0.682344700000000, 0.063106320000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.936893680000000, 0.573667820000000, 0.317655300000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.936893680000000, 0.426332180000000, 0.682344700000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.563106320000000, 0.817655300000000, 0.926332180000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.068277760000000, 0.068277760000000, 0.068277760000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.431722240000000, 0.568277760000000, 0.431722240000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.568277760000000, 0.431722240000000, 0.431722240000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.431722240000000, 0.431722240000000, 0.568277760000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.068277760000000, 0.931722240000000, 0.931722240000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.931722240000000, 0.931722240000000, 0.068277760000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.931722240000000, 0.068277760000000, 0.931722240000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.817655300000000, 0.926332180000000, 0.563106320000000 ] mass: 28.085500 reduced_to: 32 - symbol: K # 33 coordinates: [ 0.565980760000000, 0.836399540000000, 0.641349160000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.336399540000000, 0.934019240000000, 0.858650840000000 ] mass: 39.098300 reduced_to: 34 - 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