# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e24a2ac6-dd82-44ef-970a-b74d3ce88517/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 CsSn / P-43n (218) / materials id 571056](https://mdr.nims.go.jp/datasets/db96a293-dddd-456c-b2d3-008a0a17ffd9) ## 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: - [ 14.316090070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.316090070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.316090070000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.164108930000000, 0.435144190000000, 0.641743990000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.832564950000000, 0.832564950000000, 0.832564950000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.835891070000000, 0.435144190000000, 0.358256010000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.167435050000000, 0.832564950000000, 0.167435050000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.141743990000000, 0.064855810000000, 0.335891070000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.332564950000000, 0.332564950000000, 0.332564950000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.332564950000000, 0.667435050000000, 0.667435050000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.064855810000000, 0.335891070000000, 0.141743990000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.667435050000000, 0.332564950000000, 0.667435050000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.164108930000000, 0.564855810000000, 0.358256010000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.835891070000000, 0.564855810000000, 0.641743990000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.664108930000000, 0.141743990000000, 0.935144190000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.667435050000000, 0.667435050000000, 0.332564950000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.858256010000000, 0.935144190000000, 0.335891070000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.832564950000000, 0.167435050000000, 0.167435050000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.141743990000000, 0.935144190000000, 0.664108930000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.167435050000000, 0.167435050000000, 0.832564950000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.641743990000000, 0.835891070000000, 0.564855810000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.564855810000000, 0.358256010000000, 0.164108930000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.935144190000000, 0.664108930000000, 0.141743990000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.935144190000000, 0.335891070000000, 0.858256010000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.358256010000000, 0.164108930000000, 0.564855810000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.435144190000000, 0.641743990000000, 0.164108930000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.064855810000000, 0.664108930000000, 0.858256010000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.435144190000000, 0.358256010000000, 0.835891070000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.858256010000000, 0.064855810000000, 0.664108930000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.335891070000000, 0.141743990000000, 0.064855810000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.564855810000000, 0.641743990000000, 0.835891070000000 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.335891070000000, 0.858256010000000, 0.935144190000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.641743990000000, 0.164108930000000, 0.435144190000000 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.664108930000000, 0.858256010000000, 0.064855810000000 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.358256010000000, 0.835891070000000, 0.435144190000000 ] mass: 132.905452 - symbol: Sn # 33 coordinates: [ 0.921491520000000, 0.178937560000000, 0.432008060000000 ] mass: 118.710000 - symbol: Sn # 34 coordinates: [ 0.572602670000000, 0.427397330000000, 0.427397330000000 ] mass: 118.710000 - symbol: Sn # 35 coordinates: [ 0.421491520000000, 0.067991940000000, 0.321062440000000 ] mass: 118.710000 - symbol: Sn # 36 coordinates: [ 0.072602670000000, 0.927397330000000, 0.927397330000000 ] mass: 118.710000 - symbol: Sn # 37 coordinates: [ 0.578508480000000, 0.067991940000000, 0.678937560000000 ] mass: 118.710000 - symbol: Sn # 38 coordinates: [ 0.927397330000000, 0.072602670000000, 0.927397330000000 ] mass: 118.710000 - symbol: Sn # 39 coordinates: [ 0.821062440000000, 0.567991940000000, 0.921491520000000 ] mass: 118.710000 - symbol: Sn # 40 coordinates: [ 0.678937560000000, 0.421491520000000, 0.932008060000000 ] mass: 118.710000 - symbol: Sn # 41 coordinates: [ 0.572602670000000, 0.572602670000000, 0.572602670000000 ] mass: 118.710000 - symbol: Sn # 42 coordinates: [ 0.678937560000000, 0.578508480000000, 0.067991940000000 ] mass: 118.710000 - symbol: Sn # 43 coordinates: [ 0.421491520000000, 0.932008060000000, 0.678937560000000 ] mass: 118.710000 - symbol: Sn # 44 coordinates: [ 0.432008060000000, 0.921491520000000, 0.178937560000000 ] mass: 118.710000 - symbol: Sn # 45 coordinates: [ 0.578508480000000, 0.932008060000000, 0.321062440000000 ] mass: 118.710000 - symbol: Sn # 46 coordinates: [ 0.067991940000000, 0.678937560000000, 0.578508480000000 ] mass: 118.710000 - symbol: Sn # 47 coordinates: [ 0.072602670000000, 0.072602670000000, 0.072602670000000 ] mass: 118.710000 - symbol: Sn # 48 coordinates: [ 0.321062440000000, 0.578508480000000, 0.932008060000000 ] mass: 118.710000 - symbol: Sn # 49 coordinates: [ 0.078508480000000, 0.178937560000000, 0.567991940000000 ] mass: 118.710000 - symbol: Sn # 50 coordinates: [ 0.178937560000000, 0.432008060000000, 0.921491520000000 ] mass: 118.710000 - symbol: Sn # 51 coordinates: [ 0.178937560000000, 0.567991940000000, 0.078508480000000 ] mass: 118.710000 - symbol: Sn # 52 coordinates: [ 0.921491520000000, 0.821062440000000, 0.567991940000000 ] mass: 118.710000 - symbol: Sn # 53 coordinates: [ 0.321062440000000, 0.421491520000000, 0.067991940000000 ] mass: 118.710000 - symbol: Sn # 54 coordinates: [ 0.427397330000000, 0.572602670000000, 0.427397330000000 ] mass: 118.710000 - symbol: Sn # 55 coordinates: [ 0.067991940000000, 0.321062440000000, 0.421491520000000 ] mass: 118.710000 - symbol: Sn # 56 coordinates: [ 0.927397330000000, 0.927397330000000, 0.072602670000000 ] mass: 118.710000 - symbol: Sn # 57 coordinates: [ 0.078508480000000, 0.821062440000000, 0.432008060000000 ] mass: 118.710000 - symbol: Sn # 58 coordinates: [ 0.932008060000000, 0.678937560000000, 0.421491520000000 ] mass: 118.710000 - symbol: Sn # 59 coordinates: [ 0.432008060000000, 0.078508480000000, 0.821062440000000 ] mass: 118.710000 - symbol: Sn # 60 coordinates: [ 0.567991940000000, 0.921491520000000, 0.821062440000000 ] mass: 118.710000 - symbol: Sn # 61 coordinates: [ 0.821062440000000, 0.432008060000000, 0.078508480000000 ] mass: 118.710000 - symbol: Sn # 62 coordinates: [ 0.427397330000000, 0.427397330000000, 0.572602670000000 ] mass: 118.710000 - symbol: Sn # 63 coordinates: [ 0.567991940000000, 0.078508480000000, 0.178937560000000 ] mass: 118.710000 - symbol: Sn # 64 coordinates: [ 0.932008060000000, 0.321062440000000, 0.578508480000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.069851474467567, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.069851474467567, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069851474467567 ] # c*unit_cell: lattice: - [ 14.316090070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.316090070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.316090070000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.164108930000000, 0.435144190000000, 0.641743990000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.832564950000000, 0.832564950000000, 0.832564950000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.835891070000000, 0.435144190000000, 0.358256010000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.167435050000000, 0.832564950000000, 0.167435050000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.141743990000000, 0.064855810000000, 0.335891070000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.332564950000000, 0.332564950000000, 0.332564950000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.332564950000000, 0.667435050000000, 0.667435050000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.064855810000000, 0.335891070000000, 0.141743990000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.667435050000000, 0.332564950000000, 0.667435050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.164108930000000, 0.564855810000000, 0.358256010000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.835891070000000, 0.564855810000000, 0.641743990000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.664108930000000, 0.141743990000000, 0.935144190000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.667435050000000, 0.667435050000000, 0.332564950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.858256010000000, 0.935144190000000, 0.335891070000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.832564950000000, 0.167435050000000, 0.167435050000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.141743990000000, 0.935144190000000, 0.664108930000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.167435050000000, 0.167435050000000, 0.832564950000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.641743990000000, 0.835891070000000, 0.564855810000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.564855810000000, 0.358256010000000, 0.164108930000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.935144190000000, 0.664108930000000, 0.141743990000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.935144190000000, 0.335891070000000, 0.858256010000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.358256010000000, 0.164108930000000, 0.564855810000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.435144190000000, 0.641743990000000, 0.164108930000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.064855810000000, 0.664108930000000, 0.858256010000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.435144190000000, 0.358256010000000, 0.835891070000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.858256010000000, 0.064855810000000, 0.664108930000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.335891070000000, 0.141743990000000, 0.064855810000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.564855810000000, 0.641743990000000, 0.835891070000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.335891070000000, 0.858256010000000, 0.935144190000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.641743990000000, 0.164108930000000, 0.435144190000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.664108930000000, 0.858256010000000, 0.064855810000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.358256010000000, 0.835891070000000, 0.435144190000000 ] mass: 132.905452 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.921491520000000, 0.178937560000000, 0.432008060000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.572602670000000, 0.427397330000000, 0.427397330000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.421491520000000, 0.067991940000000, 0.321062440000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.072602670000000, 0.927397330000000, 0.927397330000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 37 coordinates: [ 0.578508480000000, 0.067991940000000, 0.678937560000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.927397330000000, 0.072602670000000, 0.927397330000000 ] mass: 118.710000 reduced_to: 38 - symbol: Sn # 39 coordinates: [ 0.821062440000000, 0.567991940000000, 0.921491520000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.678937560000000, 0.421491520000000, 0.932008060000000 ] mass: 118.710000 reduced_to: 40 - symbol: Sn # 41 coordinates: [ 0.572602670000000, 0.572602670000000, 0.572602670000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.678937560000000, 0.578508480000000, 0.067991940000000 ] mass: 118.710000 reduced_to: 42 - symbol: Sn # 43 coordinates: [ 0.421491520000000, 0.932008060000000, 0.678937560000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.432008060000000, 0.921491520000000, 0.178937560000000 ] mass: 118.710000 reduced_to: 44 - symbol: Sn # 45 coordinates: [ 0.578508480000000, 0.932008060000000, 0.321062440000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.067991940000000, 0.678937560000000, 0.578508480000000 ] mass: 118.710000 reduced_to: 46 - symbol: Sn # 47 coordinates: [ 0.072602670000000, 0.072602670000000, 0.072602670000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.321062440000000, 0.578508480000000, 0.932008060000000 ] mass: 118.710000 reduced_to: 48 - symbol: Sn # 49 coordinates: [ 0.078508480000000, 0.178937560000000, 0.567991940000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.178937560000000, 0.432008060000000, 0.921491520000000 ] mass: 118.710000 reduced_to: 50 - symbol: Sn # 51 coordinates: [ 0.178937560000000, 0.567991940000000, 0.078508480000000 ] mass: 118.710000 reduced_to: 51 - symbol: Sn # 52 coordinates: [ 0.921491520000000, 0.821062440000000, 0.567991940000000 ] mass: 118.710000 reduced_to: 52 - symbol: Sn # 53 coordinates: [ 0.321062440000000, 0.421491520000000, 0.067991940000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 54 coordinates: [ 0.427397330000000, 0.572602670000000, 0.427397330000000 ] mass: 118.710000 reduced_to: 54 - symbol: Sn # 55 coordinates: [ 0.067991940000000, 0.321062440000000, 0.421491520000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.927397330000000, 0.927397330000000, 0.072602670000000 ] mass: 118.710000 reduced_to: 56 - symbol: Sn # 57 coordinates: [ 0.078508480000000, 0.821062440000000, 0.432008060000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 58 coordinates: [ 0.932008060000000, 0.678937560000000, 0.421491520000000 ] mass: 118.710000 reduced_to: 58 - symbol: Sn # 59 coordinates: [ 0.432008060000000, 0.078508480000000, 0.821062440000000 ] mass: 118.710000 reduced_to: 59 - symbol: Sn # 60 coordinates: [ 0.567991940000000, 0.921491520000000, 0.821062440000000 ] mass: 118.710000 reduced_to: 60 - symbol: Sn # 61 coordinates: [ 0.821062440000000, 0.432008060000000, 0.078508480000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.427397330000000, 0.427397330000000, 0.572602670000000 ] mass: 118.710000 reduced_to: 62 - symbol: Sn # 63 coordinates: [ 0.567991940000000, 0.078508480000000, 0.178937560000000 ] mass: 118.710000 reduced_to: 63 - symbol: Sn # 64 coordinates: [ 0.932008060000000, 0.321062440000000, 0.578508480000000 ] mass: 118.710000 reduced_to: 64supercell: lattice: - [ 14.316090070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.316090070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.316090070000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.164108930000000, 0.435144190000000, 0.641743990000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.832564950000000, 0.832564950000000, 0.832564950000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.835891070000000, 0.435144190000000, 0.358256010000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.167435050000000, 0.832564950000000, 0.167435050000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.141743990000000, 0.064855810000000, 0.335891070000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.332564950000000, 0.332564950000000, 0.332564950000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.332564950000000, 0.667435050000000, 0.667435050000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.064855810000000, 0.335891070000000, 0.141743990000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.667435050000000, 0.332564950000000, 0.667435050000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.164108930000000, 0.564855810000000, 0.358256010000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.835891070000000, 0.564855810000000, 0.641743990000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.664108930000000, 0.141743990000000, 0.935144190000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.667435050000000, 0.667435050000000, 0.332564950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.858256010000000, 0.935144190000000, 0.335891070000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.832564950000000, 0.167435050000000, 0.167435050000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.141743990000000, 0.935144190000000, 0.664108930000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.167435050000000, 0.167435050000000, 0.832564950000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.641743990000000, 0.835891070000000, 0.564855810000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.564855810000000, 0.358256010000000, 0.164108930000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.935144190000000, 0.664108930000000, 0.141743990000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.935144190000000, 0.335891070000000, 0.858256010000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.358256010000000, 0.164108930000000, 0.564855810000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.435144190000000, 0.641743990000000, 0.164108930000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.064855810000000, 0.664108930000000, 0.858256010000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.435144190000000, 0.358256010000000, 0.835891070000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.858256010000000, 0.064855810000000, 0.664108930000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.335891070000000, 0.141743990000000, 0.064855810000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.564855810000000, 0.641743990000000, 0.835891070000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.335891070000000, 0.858256010000000, 0.935144190000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.641743990000000, 0.164108930000000, 0.435144190000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.664108930000000, 0.858256010000000, 0.064855810000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.358256010000000, 0.835891070000000, 0.435144190000000 ] mass: 132.905452 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.921491520000000, 0.178937560000000, 0.432008060000000 ] mass: 118.710000 reduced_to: 33 - 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