# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/787178c0-98d7-4ba6-944e-67450e41c67d/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 Zn2TeBr2O3 / Pccn (56) / materials id 558350](https://mdr.nims.go.jp/datasets/21cf12ec-e55a-4ee2-bf10-bdf99f065f8b) ## 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: "Pccn" number: 56 Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.536278169999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.970087630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.644088350000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.236783790000000, 0.976073950000000, 0.398664810000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.992412840000000, 0.392075400000000, 0.340478610000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.492412840000000, 0.892075400000000, 0.659521390000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.007587160000000, 0.607924600000000, 0.659521390000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.763216210000000, 0.023926050000000, 0.601335190000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.263216210000000, 0.523926050000000, 0.398664810000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.507587160000000, 0.392075400000000, 0.840478610000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.736783790000000, 0.476073950000000, 0.601335190000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.992412840000000, 0.107924600000000, 0.840478610000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.007587160000000, 0.892075400000000, 0.159521390000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.507587160000000, 0.107924600000000, 0.340478610000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.763216210000000, 0.476073950000000, 0.101335190000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.236783790000000, 0.523926050000000, 0.898664810000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.492412840000000, 0.607924600000000, 0.159521390000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.736783790000000, 0.023926050000000, 0.101335190000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.263216210000000, 0.976073950000000, 0.898664810000000 ] mass: 65.380000 - symbol: Te # 17 coordinates: [ 0.972334270000000, 0.404431800000000, 0.791464080000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.527665730000000, 0.404431800000000, 0.291464080000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.472334270000000, 0.595568200000000, 0.708535920000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.472334270000000, 0.904431800000000, 0.208535920000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.972334270000000, 0.095568200000000, 0.291464080000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.527665730000000, 0.095568200000000, 0.791464080000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.027665730000000, 0.595568200000000, 0.208535920000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.027665730000000, 0.904431800000000, 0.708535920000000 ] mass: 127.600000 - symbol: Br # 25 coordinates: [ 0.417313350000000, 0.713591510000000, 0.348059360000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.292004270000000, 0.372637860000000, 0.940849210000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.582686650000000, 0.213591510000000, 0.151940640000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.707995730000000, 0.872637860000000, 0.559150790000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.917313350000000, 0.286408490000000, 0.151940640000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.292004270000000, 0.127362140000000, 0.440849210000000 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.707995730000000, 0.627362140000000, 0.059150790000000 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.582686650000000, 0.286408490000000, 0.651940640000000 ] mass: 79.904000 - symbol: Br # 33 coordinates: [ 0.207995730000000, 0.127362140000000, 0.940849210000000 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.917313350000000, 0.213591510000000, 0.651940640000000 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.082686650000000, 0.786408490000000, 0.348059360000000 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.417313350000000, 0.786408490000000, 0.848059360000000 ] mass: 79.904000 - symbol: Br # 37 coordinates: [ 0.207995730000000, 0.372637860000000, 0.440849210000000 ] mass: 79.904000 - symbol: Br # 38 coordinates: [ 0.082686650000000, 0.713591510000000, 0.848059360000000 ] mass: 79.904000 - symbol: Br # 39 coordinates: [ 0.792004270000000, 0.872637860000000, 0.059150790000000 ] mass: 79.904000 - symbol: Br # 40 coordinates: [ 0.792004270000000, 0.627362140000000, 0.559150790000000 ] mass: 79.904000 - symbol: O # 41 coordinates: [ 0.810140640000000, 0.445203920000000, 0.855690890000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.689859360000000, 0.445203920000000, 0.355690890000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.189859360000000, 0.945203920000000, 0.644309110000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.557799300000000, 0.488781660000000, 0.692835890000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.942200700000000, 0.488781660000000, 0.192835890000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.089662910000000, 0.579505200000000, 0.439710460000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.557799300000000, 0.011218340000000, 0.192835890000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.810140640000000, 0.054796080000000, 0.355690890000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.910337090000000, 0.420494800000000, 0.560289540000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.189859360000000, 0.554796080000000, 0.144309110000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.942200700000000, 0.011218340000000, 0.692835890000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.310140640000000, 0.554796080000000, 0.644309110000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.057799300000000, 0.988781660000000, 0.307164110000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.410337090000000, 0.579505200000000, 0.939710460000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.589662910000000, 0.079505200000000, 0.560289540000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.910337090000000, 0.079505200000000, 0.060289540000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.057799300000000, 0.511218340000000, 0.807164110000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.442200700000000, 0.511218340000000, 0.307164110000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.589662910000000, 0.420494800000000, 0.060289540000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.310140640000000, 0.945203920000000, 0.144309110000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.689859360000000, 0.054796080000000, 0.855690890000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.442200700000000, 0.988781660000000, 0.807164110000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.410337090000000, 0.920494800000000, 0.439710460000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.089662910000000, 0.920494800000000, 0.939710460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094910174528925, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.062617064049260, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130820047363791 ] # c*unit_cell: lattice: - [ 10.536278169999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.970087630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.644088350000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.236783790000000, 0.976073950000000, 0.398664810000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.992412840000000, 0.392075400000000, 0.340478610000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.492412840000000, 0.892075400000000, 0.659521390000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.007587160000000, 0.607924600000000, 0.659521390000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.763216210000000, 0.023926050000000, 0.601335190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.263216210000000, 0.523926050000000, 0.398664810000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.507587160000000, 0.392075400000000, 0.840478610000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.736783790000000, 0.476073950000000, 0.601335190000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.992412840000000, 0.107924600000000, 0.840478610000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.007587160000000, 0.892075400000000, 0.159521390000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.507587160000000, 0.107924600000000, 0.340478610000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.763216210000000, 0.476073950000000, 0.101335190000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.236783790000000, 0.523926050000000, 0.898664810000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.492412840000000, 0.607924600000000, 0.159521390000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.736783790000000, 0.023926050000000, 0.101335190000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.263216210000000, 0.976073950000000, 0.898664810000000 ] mass: 65.380000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.972334270000000, 0.404431800000000, 0.791464080000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.527665730000000, 0.404431800000000, 0.291464080000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.472334270000000, 0.595568200000000, 0.708535920000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.472334270000000, 0.904431800000000, 0.208535920000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.972334270000000, 0.095568200000000, 0.291464080000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.527665730000000, 0.095568200000000, 0.791464080000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.027665730000000, 0.595568200000000, 0.208535920000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.027665730000000, 0.904431800000000, 0.708535920000000 ] mass: 127.600000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.417313350000000, 0.713591510000000, 0.348059360000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.292004270000000, 0.372637860000000, 0.940849210000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.582686650000000, 0.213591510000000, 0.151940640000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.707995730000000, 0.872637860000000, 0.559150790000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.917313350000000, 0.286408490000000, 0.151940640000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.292004270000000, 0.127362140000000, 0.440849210000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.707995730000000, 0.627362140000000, 0.059150790000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.582686650000000, 0.286408490000000, 0.651940640000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.207995730000000, 0.127362140000000, 0.940849210000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.917313350000000, 0.213591510000000, 0.651940640000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.082686650000000, 0.786408490000000, 0.348059360000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.417313350000000, 0.786408490000000, 0.848059360000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.207995730000000, 0.372637860000000, 0.440849210000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.082686650000000, 0.713591510000000, 0.848059360000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.792004270000000, 0.872637860000000, 0.059150790000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.792004270000000, 0.627362140000000, 0.559150790000000 ] mass: 79.904000 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.810140640000000, 0.445203920000000, 0.855690890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.689859360000000, 0.445203920000000, 0.355690890000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.189859360000000, 0.945203920000000, 0.644309110000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.557799300000000, 0.488781660000000, 0.692835890000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.942200700000000, 0.488781660000000, 0.192835890000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.089662910000000, 0.579505200000000, 0.439710460000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.557799300000000, 0.011218340000000, 0.192835890000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.810140640000000, 0.054796080000000, 0.355690890000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.910337090000000, 0.420494800000000, 0.560289540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.189859360000000, 0.554796080000000, 0.144309110000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.942200700000000, 0.011218340000000, 0.692835890000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.310140640000000, 0.554796080000000, 0.644309110000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.057799300000000, 0.988781660000000, 0.307164110000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.410337090000000, 0.579505200000000, 0.939710460000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.589662910000000, 0.079505200000000, 0.560289540000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.910337090000000, 0.079505200000000, 0.060289540000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.057799300000000, 0.511218340000000, 0.807164110000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.442200700000000, 0.511218340000000, 0.307164110000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.589662910000000, 0.420494800000000, 0.060289540000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.310140640000000, 0.945203920000000, 0.144309110000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.689859360000000, 0.054796080000000, 0.855690890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.442200700000000, 0.988781660000000, 0.807164110000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.410337090000000, 0.920494800000000, 0.439710460000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.089662910000000, 0.920494800000000, 0.939710460000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 10.536278169999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.970087630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.288176699999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.236783790000000, 0.976073950000000, 0.199332405000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.236783790000000, 0.976073950000000, 0.699332405000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.992412840000000, 0.392075400000000, 0.170239305000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.992412840000000, 0.392075400000000, 0.670239305000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 5 coordinates: [ 0.492412840000000, 0.892075400000000, 0.329760695000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.492412840000000, 0.892075400000000, 0.829760695000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.007587160000000, 0.607924600000000, 0.329760695000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.007587160000000, 0.607924600000000, 0.829760695000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.763216210000000, 0.023926050000000, 0.300667595000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.763216210000000, 0.023926050000000, 0.800667595000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.263216210000000, 0.523926050000000, 0.199332405000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.263216210000000, 0.523926050000000, 0.699332405000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 13 coordinates: [ 0.507587160000000, 0.392075400000000, 0.420239305000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.507587160000000, 0.392075400000000, 0.920239305000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.736783790000000, 0.476073950000000, 0.300667595000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.736783790000000, 0.476073950000000, 0.800667595000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 17 coordinates: [ 0.992412840000000, 0.107924600000000, 0.420239305000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.992412840000000, 0.107924600000000, 0.920239305000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.007587160000000, 0.892075400000000, 0.079760695000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.007587160000000, 0.892075400000000, 0.579760695000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.507587160000000, 0.107924600000000, 0.170239305000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.507587160000000, 0.107924600000000, 0.670239305000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.763216210000000, 0.476073950000000, 0.050667595000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.763216210000000, 0.476073950000000, 0.550667595000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 25 coordinates: [ 0.236783790000000, 0.523926050000000, 0.449332405000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.236783790000000, 0.523926050000000, 0.949332405000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.492412840000000, 0.607924600000000, 0.079760695000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.492412840000000, 0.607924600000000, 0.579760695000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 29 coordinates: [ 0.736783790000000, 0.023926050000000, 0.050667595000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.736783790000000, 0.023926050000000, 0.550667595000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.263216210000000, 0.976073950000000, 0.449332405000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.263216210000000, 0.976073950000000, 0.949332405000000 ] mass: 65.380000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.972334270000000, 0.404431800000000, 0.395732040000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.972334270000000, 0.404431800000000, 0.895732040000000 ] mass: 127.600000 reduced_to: 33 - 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