# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a39096d-b48f-4d5c-a803-65bdd51b258a/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 NaSi / C2/c (15) / materials id 2402](https://mdr.nims.go.jp/datasets/79197629-8897-44ea-a014-4913d4e802fa) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.964865555000000, -3.192385405000000, 0.064956070000000 ] # a - [ 5.964865555000000, 3.192385405000000, 0.064956070000000 ] # b - [ -5.124280100000000, 0.000000000000000, 9.647443610000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.727372400000000, 0.545632920000000, 0.452165330000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.454367080000000, 0.272627600000000, 0.047834670000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.272627600000000, 0.454367080000000, 0.547834670000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.545632920000000, 0.727372400000000, 0.952165330000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.968832600000000, 0.320192360000000, 0.144243760000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.679807640000000, 0.031167400000000, 0.355756240000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.031167400000000, 0.679807640000000, 0.855756240000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.320192360000000, 0.968832600000000, 0.644243760000000 ] mass: 22.989769 - symbol: Si # 9 coordinates: [ 0.951194040000000, 0.857391000000000, 0.141154360000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.142609000000000, 0.048805960000000, 0.358845640000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.048805960000000, 0.142609000000000, 0.858845640000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.857391000000000, 0.951194040000000, 0.641154360000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.239819010000000, 0.628177810000000, 0.311030770000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.371822190000000, 0.760180990000000, 0.188969230000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.760180990000000, 0.371822190000000, 0.688969230000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.628177810000000, 0.239819010000000, 0.811030770000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.083342122541186, -0.156622693242767, 0.044267517623724 ] # a* - [ 0.083342122541186, 0.156622693242767, 0.044267517623724 ] # b* - [ -0.001122282122514, 0.000000000000000, 0.103058297331993 ] # c*unit_cell: lattice: - [ 11.929731110000001, 0.000000000000000, 0.129912140000000 ] # a - [ 0.000000000000000, 6.384770810000000, 0.000000000000000 ] # b - [ -5.124280100000000, 0.000000000000000, 9.647443610000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.636502660000000, 0.909130260000000, 0.452165330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.363497340000000, 0.909130260000000, 0.047834670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.363497340000000, 0.090869740000000, 0.547834670000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.636502660000000, 0.090869740000000, 0.952165330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.144512480000000, 0.175679880000000, 0.144243760000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.355487520000000, 0.675679880000000, 0.355756240000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.855487520000000, 0.824320120000000, 0.855756240000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.644512480000000, 0.324320120000000, 0.644243760000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.136502660000000, 0.409130260000000, 0.452165330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.863497340000000, 0.409130260000000, 0.047834670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.863497340000000, 0.590869740000000, 0.547834670000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.136502660000000, 0.590869740000000, 0.952165330000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.644512480000000, 0.675679880000000, 0.144243760000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.855487520000000, 0.175679880000000, 0.355756240000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.355487520000000, 0.324320120000000, 0.855756240000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.144512480000000, 0.824320120000000, 0.644243760000000 ] mass: 22.989769 reduced_to: 8 - symbol: Si # 17 coordinates: [ 0.404292520000000, 0.453098480000000, 0.141154360000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.595707480000000, 0.453098480000000, 0.358845640000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.595707480000000, 0.546901520000000, 0.858845640000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.404292520000000, 0.546901520000000, 0.641154360000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.433998410000000, 0.194179400000000, 0.311030770000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.566001590000000, 0.194179400000000, 0.188969230000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.566001590000000, 0.805820600000000, 0.688969230000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.433998410000000, 0.805820600000000, 0.811030770000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.904292520000000, 0.953098480000000, 0.141154360000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 26 coordinates: [ 0.095707480000000, 0.953098480000000, 0.358845640000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 27 coordinates: [ 0.095707480000000, 0.046901520000000, 0.858845640000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.904292520000000, 0.046901520000000, 0.641154360000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 29 coordinates: [ 0.933998410000000, 0.694179400000000, 0.311030770000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 30 coordinates: [ 0.066001590000000, 0.694179400000000, 0.188969230000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 31 coordinates: [ 0.066001590000000, 0.305820600000000, 0.688969230000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 32 coordinates: [ 0.933998410000000, 0.305820600000000, 0.811030770000000 ] mass: 28.085500 reduced_to: 24supercell: lattice: - [ 11.929731110000001, 0.000000000000000, 0.129912140000000 ] # a - [ 0.000000000000000, 12.769541620000000, 0.000000000000000 ] # b - [ -10.248560200000000, 0.000000000000000, 19.294887220000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.636502660000000, 0.454565130000000, 0.226082665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.636502660000000, 0.954565130000000, 0.226082665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.636502660000000, 0.454565130000000, 0.726082665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.636502660000000, 0.954565130000000, 0.726082665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.363497340000000, 0.454565130000000, 0.023917335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.363497340000000, 0.954565130000000, 0.023917335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.363497340000000, 0.454565130000000, 0.523917335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.363497340000000, 0.954565130000000, 0.523917335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.363497340000000, 0.045434870000000, 0.273917335000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.363497340000000, 0.545434870000000, 0.273917335000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.363497340000000, 0.045434870000000, 0.773917335000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.363497340000000, 0.545434870000000, 0.773917335000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.636502660000000, 0.045434870000000, 0.476082665000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.636502660000000, 0.545434870000000, 0.476082665000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.636502660000000, 0.045434870000000, 0.976082665000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.636502660000000, 0.545434870000000, 0.976082665000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.144512480000000, 0.087839940000000, 0.072121880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.144512480000000, 0.587839940000000, 0.072121880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.144512480000000, 0.087839940000000, 0.572121880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.144512480000000, 0.587839940000000, 0.572121880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.355487520000000, 0.337839940000000, 0.177878120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.355487520000000, 0.837839940000000, 0.177878120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.355487520000000, 0.337839940000000, 0.677878120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.355487520000000, 0.837839940000000, 0.677878120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.855487520000000, 0.412160060000000, 0.427878120000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.855487520000000, 0.912160060000000, 0.427878120000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.855487520000000, 0.412160060000000, 0.927878120000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.855487520000000, 0.912160060000000, 0.927878120000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.644512480000000, 0.162160060000000, 0.322121880000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.644512480000000, 0.662160060000000, 0.322121880000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.644512480000000, 0.162160060000000, 0.822121880000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.644512480000000, 0.662160060000000, 0.822121880000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.136502660000000, 0.204565130000000, 0.226082665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.136502660000000, 0.704565130000000, 0.226082665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.136502660000000, 0.204565130000000, 0.726082665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.136502660000000, 0.704565130000000, 0.726082665000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.863497340000000, 0.204565130000000, 0.023917335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 38 coordinates: [ 0.863497340000000, 0.704565130000000, 0.023917335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 39 coordinates: [ 0.863497340000000, 0.204565130000000, 0.523917335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 40 coordinates: [ 0.863497340000000, 0.704565130000000, 0.523917335000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 41 coordinates: [ 0.863497340000000, 0.295434870000000, 0.273917335000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.863497340000000, 0.795434870000000, 0.273917335000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 43 coordinates: [ 0.863497340000000, 0.295434870000000, 0.773917335000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 44 coordinates: [ 0.863497340000000, 0.795434870000000, 0.773917335000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 45 coordinates: [ 0.136502660000000, 0.295434870000000, 0.476082665000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 46 coordinates: [ 0.136502660000000, 0.795434870000000, 0.476082665000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 47 coordinates: [ 0.136502660000000, 0.295434870000000, 0.976082665000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 48 coordinates: [ 0.136502660000000, 0.795434870000000, 0.976082665000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 49 coordinates: [ 0.644512480000000, 0.337839940000000, 0.072121880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 50 coordinates: [ 0.644512480000000, 0.837839940000000, 0.072121880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 51 coordinates: [ 0.644512480000000, 0.337839940000000, 0.572121880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 52 coordinates: [ 0.644512480000000, 0.837839940000000, 0.572121880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 53 coordinates: [ 0.855487520000000, 0.087839940000000, 0.177878120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 54 coordinates: [ 0.855487520000000, 0.587839940000000, 0.177878120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 55 coordinates: [ 0.855487520000000, 0.087839940000000, 0.677878120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 56 coordinates: [ 0.855487520000000, 0.587839940000000, 0.677878120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 57 coordinates: [ 0.355487520000000, 0.162160060000000, 0.427878120000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 58 coordinates: [ 0.355487520000000, 0.662160060000000, 0.427878120000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 59 coordinates: [ 0.355487520000000, 0.162160060000000, 0.927878120000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 60 coordinates: [ 0.355487520000000, 0.662160060000000, 0.927878120000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 61 coordinates: [ 0.144512480000000, 0.412160060000000, 0.322121880000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 62 coordinates: [ 0.144512480000000, 0.912160060000000, 0.322121880000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 63 coordinates: [ 0.144512480000000, 0.412160060000000, 0.822121880000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 64 coordinates: [ 0.144512480000000, 0.912160060000000, 0.822121880000000 ] mass: 22.989769 reduced_to: 29 - symbol: Si # 65 coordinates: [ 0.404292520000000, 0.226549240000000, 0.070577180000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.404292520000000, 0.726549240000000, 0.070577180000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.404292520000000, 0.226549240000000, 0.570577180000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.404292520000000, 0.726549240000000, 0.570577180000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.595707480000000, 0.226549240000000, 0.179422820000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.595707480000000, 0.726549240000000, 0.179422820000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.595707480000000, 0.226549240000000, 0.679422820000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.595707480000000, 0.726549240000000, 0.679422820000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.595707480000000, 0.273450760000000, 0.429422820000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.595707480000000, 0.773450760000000, 0.429422820000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.595707480000000, 0.273450760000000, 0.929422820000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.595707480000000, 0.773450760000000, 0.929422820000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.404292520000000, 0.273450760000000, 0.320577180000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.404292520000000, 0.773450760000000, 0.320577180000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.404292520000000, 0.273450760000000, 0.820577180000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.404292520000000, 0.773450760000000, 0.820577180000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.433998410000000, 0.097089700000000, 0.155515385000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.433998410000000, 0.597089700000000, 0.155515385000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.433998410000000, 0.097089700000000, 0.655515385000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.433998410000000, 0.597089700000000, 0.655515385000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.566001590000000, 0.097089700000000, 0.094484615000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.566001590000000, 0.597089700000000, 0.094484615000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.566001590000000, 0.097089700000000, 0.594484615000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.566001590000000, 0.597089700000000, 0.594484615000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.566001590000000, 0.402910300000000, 0.344484615000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.566001590000000, 0.902910300000000, 0.344484615000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.566001590000000, 0.402910300000000, 0.844484615000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.566001590000000, 0.902910300000000, 0.844484615000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.433998410000000, 0.402910300000000, 0.405515385000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.433998410000000, 0.902910300000000, 0.405515385000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.433998410000000, 0.402910300000000, 0.905515385000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.433998410000000, 0.902910300000000, 0.905515385000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 97 coordinates: [ 0.904292520000000, 0.476549240000000, 0.070577180000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 98 coordinates: [ 0.904292520000000, 0.976549240000000, 0.070577180000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 99 coordinates: [ 0.904292520000000, 0.476549240000000, 0.570577180000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 100 coordinates: [ 0.904292520000000, 0.976549240000000, 0.570577180000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 101 coordinates: [ 0.095707480000000, 0.476549240000000, 0.179422820000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 102 coordinates: [ 0.095707480000000, 0.976549240000000, 0.179422820000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 103 coordinates: [ 0.095707480000000, 0.476549240000000, 0.679422820000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 104 coordinates: [ 0.095707480000000, 0.976549240000000, 0.679422820000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 105 coordinates: [ 0.095707480000000, 0.023450760000000, 0.429422820000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 106 coordinates: [ 0.095707480000000, 0.523450760000000, 0.429422820000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 107 coordinates: [ 0.095707480000000, 0.023450760000000, 0.929422820000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 108 coordinates: [ 0.095707480000000, 0.523450760000000, 0.929422820000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 109 coordinates: [ 0.904292520000000, 0.023450760000000, 0.320577180000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 110 coordinates: [ 0.904292520000000, 0.523450760000000, 0.320577180000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 111 coordinates: [ 0.904292520000000, 0.023450760000000, 0.820577180000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 112 coordinates: [ 0.904292520000000, 0.523450760000000, 0.820577180000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 113 coordinates: [ 0.933998410000000, 0.347089700000000, 0.155515385000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 114 coordinates: [ 0.933998410000000, 0.847089700000000, 0.155515385000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 115 coordinates: [ 0.933998410000000, 0.347089700000000, 0.655515385000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 116 coordinates: [ 0.933998410000000, 0.847089700000000, 0.655515385000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 117 coordinates: [ 0.066001590000000, 0.347089700000000, 0.094484615000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 118 coordinates: [ 0.066001590000000, 0.847089700000000, 0.094484615000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 119 coordinates: [ 0.066001590000000, 0.347089700000000, 0.594484615000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 120 coordinates: [ 0.066001590000000, 0.847089700000000, 0.594484615000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 121 coordinates: [ 0.066001590000000, 0.152910300000000, 0.344484615000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 122 coordinates: [ 0.066001590000000, 0.652910300000000, 0.344484615000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 123 coordinates: [ 0.066001590000000, 0.152910300000000, 0.844484615000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 124 coordinates: [ 0.066001590000000, 0.652910300000000, 0.844484615000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 125 coordinates: [ 0.933998410000000, 0.152910300000000, 0.405515385000000 ] mass: 28.085500 reduced_to: 93 - 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