# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95d02472-ea59-4a53-a2dc-713971838115/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 Na4Cd3Se5 / Pnma (62) / materials id 28851](https://mdr.nims.go.jp/datasets/3e6e0ca1-f847-48ae-8d71-1003809efa0a) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.944330839999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.242292250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.122354399999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.777613530000000, 0.250000000000000, 0.167454410000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.222386470000000, 0.750000000000000, 0.832545590000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.277613530000000, 0.250000000000000, 0.332545590000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.722386470000000, 0.750000000000000, 0.667454410000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.615139770000000, 0.250000000000000, 0.051663190000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.384860230000000, 0.750000000000000, 0.948336810000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.115139770000000, 0.250000000000000, 0.448336810000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.884860230000000, 0.750000000000000, 0.551663190000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.506278130000000, 0.250000000000000, 0.580324390000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.493721870000000, 0.750000000000000, 0.419675610000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.006278130000000, 0.250000000000000, 0.919675610000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.993721870000000, 0.750000000000000, 0.080324390000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.002625270000000, 0.250000000000000, 0.269129260000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.997374730000000, 0.750000000000000, 0.730870740000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.502625270000000, 0.250000000000000, 0.230870740000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.497374730000000, 0.750000000000000, 0.769129260000000 ] mass: 22.989769 - symbol: Se # 17 coordinates: [ 0.614219700000000, 0.250000000000000, 0.348563840000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.862436180000000, 0.750000000000000, 0.248504840000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.362436180000000, 0.750000000000000, 0.251495160000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.637563820000000, 0.250000000000000, 0.748504840000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.647246770000000, 0.750000000000000, 0.531320610000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.352753230000000, 0.250000000000000, 0.468679390000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.147246770000000, 0.750000000000000, 0.968679390000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.852753230000000, 0.250000000000000, 0.031320610000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.616632400000000, 0.750000000000000, 0.155776260000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.383367600000000, 0.250000000000000, 0.844223740000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.116632400000000, 0.750000000000000, 0.344223740000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.883367600000000, 0.250000000000000, 0.655776260000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.605154390000000, 0.750000000000000, 0.946695520000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.394845610000000, 0.250000000000000, 0.053304480000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.105154390000000, 0.750000000000000, 0.553304480000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.894845610000000, 0.250000000000000, 0.446695520000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.114219700000000, 0.250000000000000, 0.151436160000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.885780300000000, 0.750000000000000, 0.848563840000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.137563820000000, 0.250000000000000, 0.751495160000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.385780300000000, 0.750000000000000, 0.651436160000000 ] mass: 78.960000 - symbol: Cd # 37 coordinates: [ 0.074270730000000, 0.250000000000000, 0.628684230000000 ] mass: 112.411000 - symbol: Cd # 38 coordinates: [ 0.925729270000000, 0.750000000000000, 0.371315770000000 ] mass: 112.411000 - symbol: Cd # 39 coordinates: [ 0.574270730000000, 0.250000000000000, 0.871315770000000 ] mass: 112.411000 - symbol: Cd # 40 coordinates: [ 0.425729270000000, 0.750000000000000, 0.128684230000000 ] mass: 112.411000 - symbol: Cd # 41 coordinates: [ 0.817622550000000, 0.250000000000000, 0.783422560000000 ] mass: 112.411000 - symbol: Cd # 42 coordinates: [ 0.182377450000000, 0.750000000000000, 0.216577440000000 ] mass: 112.411000 - symbol: Cd # 43 coordinates: [ 0.317622550000000, 0.250000000000000, 0.716577440000000 ] mass: 112.411000 - symbol: Cd # 44 coordinates: [ 0.682377450000000, 0.750000000000000, 0.283422560000000 ] mass: 112.411000 - symbol: Cd # 45 coordinates: [ 0.707071400000000, 0.250000000000000, 0.463880240000000 ] mass: 112.411000 - symbol: Cd # 46 coordinates: [ 0.292928600000000, 0.750000000000000, 0.536119760000000 ] mass: 112.411000 - symbol: Cd # 47 coordinates: [ 0.207071400000000, 0.250000000000000, 0.036119760000000 ] mass: 112.411000 - symbol: Cd # 48 coordinates: [ 0.792928600000000, 0.750000000000000, 0.963880240000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.071713731657273, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.235721619603176, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.049695973946269 ] # c*unit_cell: lattice: - [ 13.944330839999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.242292250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.122354399999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.777613530000000, 0.250000000000000, 0.167454410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.222386470000000, 0.750000000000000, 0.832545590000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.277613530000000, 0.250000000000000, 0.332545590000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.722386470000000, 0.750000000000000, 0.667454410000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.615139770000000, 0.250000000000000, 0.051663190000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.384860230000000, 0.750000000000000, 0.948336810000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.115139770000000, 0.250000000000000, 0.448336810000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.884860230000000, 0.750000000000000, 0.551663190000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.506278130000000, 0.250000000000000, 0.580324390000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.493721870000000, 0.750000000000000, 0.419675610000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.006278130000000, 0.250000000000000, 0.919675610000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.993721870000000, 0.750000000000000, 0.080324390000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.002625270000000, 0.250000000000000, 0.269129260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.997374730000000, 0.750000000000000, 0.730870740000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.502625270000000, 0.250000000000000, 0.230870740000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.497374730000000, 0.750000000000000, 0.769129260000000 ] mass: 22.989769 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.614219700000000, 0.250000000000000, 0.348563840000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.862436180000000, 0.750000000000000, 0.248504840000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.362436180000000, 0.750000000000000, 0.251495160000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.637563820000000, 0.250000000000000, 0.748504840000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.647246770000000, 0.750000000000000, 0.531320610000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.352753230000000, 0.250000000000000, 0.468679390000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.147246770000000, 0.750000000000000, 0.968679390000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.852753230000000, 0.250000000000000, 0.031320610000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.616632400000000, 0.750000000000000, 0.155776260000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.383367600000000, 0.250000000000000, 0.844223740000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.116632400000000, 0.750000000000000, 0.344223740000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.883367600000000, 0.250000000000000, 0.655776260000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.605154390000000, 0.750000000000000, 0.946695520000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.394845610000000, 0.250000000000000, 0.053304480000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.105154390000000, 0.750000000000000, 0.553304480000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.894845610000000, 0.250000000000000, 0.446695520000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.114219700000000, 0.250000000000000, 0.151436160000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.885780300000000, 0.750000000000000, 0.848563840000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.137563820000000, 0.250000000000000, 0.751495160000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.385780300000000, 0.750000000000000, 0.651436160000000 ] mass: 78.960000 reduced_to: 36 - symbol: Cd # 37 coordinates: [ 0.074270730000000, 0.250000000000000, 0.628684230000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.925729270000000, 0.750000000000000, 0.371315770000000 ] mass: 112.411000 reduced_to: 38 - symbol: Cd # 39 coordinates: [ 0.574270730000000, 0.250000000000000, 0.871315770000000 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.425729270000000, 0.750000000000000, 0.128684230000000 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.817622550000000, 0.250000000000000, 0.783422560000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.182377450000000, 0.750000000000000, 0.216577440000000 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.317622550000000, 0.250000000000000, 0.716577440000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 44 coordinates: [ 0.682377450000000, 0.750000000000000, 0.283422560000000 ] mass: 112.411000 reduced_to: 44 - symbol: Cd # 45 coordinates: [ 0.707071400000000, 0.250000000000000, 0.463880240000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.292928600000000, 0.750000000000000, 0.536119760000000 ] mass: 112.411000 reduced_to: 46 - symbol: Cd # 47 coordinates: [ 0.207071400000000, 0.250000000000000, 0.036119760000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 48 coordinates: [ 0.792928600000000, 0.750000000000000, 0.963880240000000 ] mass: 112.411000 reduced_to: 48supercell: lattice: - [ 13.944330839999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.726876750000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.122354399999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.777613530000000, 0.083333333333333, 0.167454410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.777613530000000, 0.416666666666667, 0.167454410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.777613530000000, 0.750000000000000, 0.167454410000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.222386470000000, 0.250000000000000, 0.832545590000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.222386470000000, 0.583333333333333, 0.832545590000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.222386470000000, 0.916666666666667, 0.832545590000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 7 coordinates: [ 0.277613530000000, 0.083333333333333, 0.332545590000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.277613530000000, 0.416666666666667, 0.332545590000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.277613530000000, 0.750000000000000, 0.332545590000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.722386470000000, 0.250000000000000, 0.667454410000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.722386470000000, 0.583333333333333, 0.667454410000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.722386470000000, 0.916666666666667, 0.667454410000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 13 coordinates: [ 0.615139770000000, 0.083333333333333, 0.051663190000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.615139770000000, 0.416666666666667, 0.051663190000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.615139770000000, 0.750000000000000, 0.051663190000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.384860230000000, 0.250000000000000, 0.948336810000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.384860230000000, 0.583333333333333, 0.948336810000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 18 coordinates: [ 0.384860230000000, 0.916666666666667, 0.948336810000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 19 coordinates: [ 0.115139770000000, 0.083333333333333, 0.448336810000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.115139770000000, 0.416666666666667, 0.448336810000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.115139770000000, 0.750000000000000, 0.448336810000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.884860230000000, 0.250000000000000, 0.551663190000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.884860230000000, 0.583333333333333, 0.551663190000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 24 coordinates: [ 0.884860230000000, 0.916666666666667, 0.551663190000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 25 coordinates: [ 0.506278130000000, 0.083333333333333, 0.580324390000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.506278130000000, 0.416666666666667, 0.580324390000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.506278130000000, 0.750000000000000, 0.580324390000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.493721870000000, 0.250000000000000, 0.419675610000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.493721870000000, 0.583333333333333, 0.419675610000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 30 coordinates: [ 0.493721870000000, 0.916666666666667, 0.419675610000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 31 coordinates: [ 0.006278130000000, 0.083333333333333, 0.919675610000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.006278130000000, 0.416666666666667, 0.919675610000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.006278130000000, 0.750000000000000, 0.919675610000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 34 coordinates: [ 0.993721870000000, 0.250000000000000, 0.080324390000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.993721870000000, 0.583333333333333, 0.080324390000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 36 coordinates: [ 0.993721870000000, 0.916666666666667, 0.080324390000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 37 coordinates: [ 0.002625270000000, 0.083333333333333, 0.269129260000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.002625270000000, 0.416666666666667, 0.269129260000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.002625270000000, 0.750000000000000, 0.269129260000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.997374730000000, 0.250000000000000, 0.730870740000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 41 coordinates: [ 0.997374730000000, 0.583333333333333, 0.730870740000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 42 coordinates: [ 0.997374730000000, 0.916666666666667, 0.730870740000000 ] mass: 22.989769 reduced_to: 40 - symbol: Na # 43 coordinates: [ 0.502625270000000, 0.083333333333333, 0.230870740000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.502625270000000, 0.416666666666667, 0.230870740000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.502625270000000, 0.750000000000000, 0.230870740000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 46 coordinates: [ 0.497374730000000, 0.250000000000000, 0.769129260000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 47 coordinates: [ 0.497374730000000, 0.583333333333333, 0.769129260000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 48 coordinates: [ 0.497374730000000, 0.916666666666667, 0.769129260000000 ] mass: 22.989769 reduced_to: 46 - symbol: Se # 49 coordinates: [ 0.614219700000000, 0.083333333333333, 0.348563840000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.614219700000000, 0.416666666666667, 0.348563840000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.614219700000000, 0.750000000000000, 0.348563840000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.862436180000000, 0.250000000000000, 0.248504840000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.862436180000000, 0.583333333333333, 0.248504840000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 54 coordinates: [ 0.862436180000000, 0.916666666666667, 0.248504840000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 55 coordinates: [ 0.362436180000000, 0.250000000000000, 0.251495160000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.362436180000000, 0.583333333333333, 0.251495160000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.362436180000000, 0.916666666666667, 0.251495160000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.637563820000000, 0.083333333333333, 0.748504840000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.637563820000000, 0.416666666666667, 0.748504840000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 60 coordinates: [ 0.637563820000000, 0.750000000000000, 0.748504840000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 61 coordinates: [ 0.647246770000000, 0.250000000000000, 0.531320610000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.647246770000000, 0.583333333333333, 0.531320610000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.647246770000000, 0.916666666666667, 0.531320610000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.352753230000000, 0.083333333333333, 0.468679390000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.352753230000000, 0.416666666666667, 0.468679390000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.352753230000000, 0.750000000000000, 0.468679390000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.147246770000000, 0.250000000000000, 0.968679390000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.147246770000000, 0.583333333333333, 0.968679390000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.147246770000000, 0.916666666666667, 0.968679390000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.852753230000000, 0.083333333333333, 0.031320610000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.852753230000000, 0.416666666666667, 0.031320610000000 ] mass: 78.960000 reduced_to: 70 - 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