# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a84c5edb-e31b-4ead-b4ab-5c8af1a00428/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 CsAs2Se3 / Pnma (62) / materials id 645172](https://mdr.nims.go.jp/datasets/ab0cecd5-204a-483c-8a12-7a0f68404394) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.456922929999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.450113690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.164936790000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.092132380000000, 0.250000000000000, 0.914922970000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.592132380000000, 0.250000000000000, 0.585077030000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.907867620000000, 0.750000000000000, 0.085077030000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.923450990000000, 0.250000000000000, 0.597429910000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.423450990000000, 0.250000000000000, 0.902570090000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.576549010000000, 0.750000000000000, 0.097429910000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.076549010000000, 0.750000000000000, 0.402570090000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.407867620000000, 0.750000000000000, 0.414922970000000 ] mass: 132.905452 - symbol: As # 9 coordinates: [ 0.743486180000000, 0.417553240000000, 0.223861230000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.489612800000000, 0.750000000000000, 0.724565840000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.214724190000000, 0.250000000000000, 0.568973520000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.989612800000000, 0.750000000000000, 0.775434160000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.756513820000000, 0.917553240000000, 0.723861230000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.256513820000000, 0.582446760000000, 0.776138770000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.243486180000000, 0.417553240000000, 0.276138770000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.510387200000000, 0.250000000000000, 0.275434160000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.756513820000000, 0.582446760000000, 0.723861230000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.243486180000000, 0.082446760000000, 0.276138770000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.714724190000000, 0.250000000000000, 0.931026480000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.010387200000000, 0.250000000000000, 0.224565840000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.785275810000000, 0.750000000000000, 0.431026480000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.256513820000000, 0.917553240000000, 0.776138770000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.285275810000000, 0.750000000000000, 0.068973520000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.743486180000000, 0.082446760000000, 0.223861230000000 ] mass: 74.921600 - symbol: Se # 25 coordinates: [ 0.112650350000000, 0.250000000000000, 0.425449100000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.138173660000000, 0.988584720000000, 0.643609170000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.111697100000000, 0.009486390000000, 0.162608990000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.611697100000000, 0.490513610000000, 0.337391010000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.888302900000000, 0.509486390000000, 0.837391010000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.861826340000000, 0.488584720000000, 0.356390830000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.388302900000000, 0.509486390000000, 0.662608990000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.638173660000000, 0.511415280000000, 0.856390830000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.895907570000000, 0.250000000000000, 0.093644950000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.361826340000000, 0.011415280000000, 0.143609170000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.387349650000000, 0.750000000000000, 0.925449100000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.611697100000000, 0.009486390000000, 0.337391010000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.612650350000000, 0.250000000000000, 0.074550900000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.861826340000000, 0.011415280000000, 0.356390830000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.638173660000000, 0.988584720000000, 0.856390830000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.604092430000000, 0.750000000000000, 0.593644950000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.395907570000000, 0.250000000000000, 0.406355050000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.104092430000000, 0.750000000000000, 0.906355050000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.111697100000000, 0.490513610000000, 0.162608990000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.388302900000000, 0.990513610000000, 0.662608990000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.138173660000000, 0.511415280000000, 0.643609170000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.887349650000000, 0.750000000000000, 0.574550900000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.361826340000000, 0.488584720000000, 0.143609170000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.888302900000000, 0.990513610000000, 0.837391010000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.069171012728087, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.134226139574522, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075959346858360 ] # c*unit_cell: lattice: - [ 14.456922929999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.450113690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.164936790000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.092132380000000, 0.250000000000000, 0.914922970000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.592132380000000, 0.250000000000000, 0.585077030000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.907867620000000, 0.750000000000000, 0.085077030000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.923450990000000, 0.250000000000000, 0.597429910000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.423450990000000, 0.250000000000000, 0.902570090000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.576549010000000, 0.750000000000000, 0.097429910000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.076549010000000, 0.750000000000000, 0.402570090000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.407867620000000, 0.750000000000000, 0.414922970000000 ] mass: 132.905452 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.743486180000000, 0.417553240000000, 0.223861230000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.489612800000000, 0.750000000000000, 0.724565840000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.214724190000000, 0.250000000000000, 0.568973520000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.989612800000000, 0.750000000000000, 0.775434160000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.756513820000000, 0.917553240000000, 0.723861230000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.256513820000000, 0.582446760000000, 0.776138770000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.243486180000000, 0.417553240000000, 0.276138770000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.510387200000000, 0.250000000000000, 0.275434160000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.756513820000000, 0.582446760000000, 0.723861230000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.243486180000000, 0.082446760000000, 0.276138770000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.714724190000000, 0.250000000000000, 0.931026480000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.010387200000000, 0.250000000000000, 0.224565840000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.785275810000000, 0.750000000000000, 0.431026480000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.256513820000000, 0.917553240000000, 0.776138770000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.285275810000000, 0.750000000000000, 0.068973520000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.743486180000000, 0.082446760000000, 0.223861230000000 ] mass: 74.921600 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.112650350000000, 0.250000000000000, 0.425449100000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.138173660000000, 0.988584720000000, 0.643609170000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.111697100000000, 0.009486390000000, 0.162608990000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.611697100000000, 0.490513610000000, 0.337391010000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.888302900000000, 0.509486390000000, 0.837391010000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.861826340000000, 0.488584720000000, 0.356390830000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.388302900000000, 0.509486390000000, 0.662608990000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.638173660000000, 0.511415280000000, 0.856390830000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.895907570000000, 0.250000000000000, 0.093644950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.361826340000000, 0.011415280000000, 0.143609170000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.387349650000000, 0.750000000000000, 0.925449100000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.611697100000000, 0.009486390000000, 0.337391010000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.612650350000000, 0.250000000000000, 0.074550900000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.861826340000000, 0.011415280000000, 0.356390830000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.638173660000000, 0.988584720000000, 0.856390830000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.604092430000000, 0.750000000000000, 0.593644950000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.395907570000000, 0.250000000000000, 0.406355050000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.104092430000000, 0.750000000000000, 0.906355050000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.111697100000000, 0.490513610000000, 0.162608990000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.388302900000000, 0.990513610000000, 0.662608990000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.138173660000000, 0.511415280000000, 0.643609170000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.887349650000000, 0.750000000000000, 0.574550900000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.361826340000000, 0.488584720000000, 0.143609170000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.888302900000000, 0.990513610000000, 0.837391010000000 ] mass: 78.960000 reduced_to: 48supercell: lattice: - [ 14.456922929999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.900227380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.164936790000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.092132380000000, 0.125000000000000, 0.914922970000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.092132380000000, 0.625000000000000, 0.914922970000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.592132380000000, 0.125000000000000, 0.585077030000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.592132380000000, 0.625000000000000, 0.585077030000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.907867620000000, 0.375000000000000, 0.085077030000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.907867620000000, 0.875000000000000, 0.085077030000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.923450990000000, 0.125000000000000, 0.597429910000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.923450990000000, 0.625000000000000, 0.597429910000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.423450990000000, 0.125000000000000, 0.902570090000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.423450990000000, 0.625000000000000, 0.902570090000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.576549010000000, 0.375000000000000, 0.097429910000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.576549010000000, 0.875000000000000, 0.097429910000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.076549010000000, 0.375000000000000, 0.402570090000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.076549010000000, 0.875000000000000, 0.402570090000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.407867620000000, 0.375000000000000, 0.414922970000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.407867620000000, 0.875000000000000, 0.414922970000000 ] mass: 132.905452 reduced_to: 15 - symbol: As # 17 coordinates: [ 0.743486180000000, 0.208776620000000, 0.223861230000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.743486180000000, 0.708776620000000, 0.223861230000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.489612800000000, 0.375000000000000, 0.724565840000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.489612800000000, 0.875000000000000, 0.724565840000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 21 coordinates: [ 0.214724190000000, 0.125000000000000, 0.568973520000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.214724190000000, 0.625000000000000, 0.568973520000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.989612800000000, 0.375000000000000, 0.775434160000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.989612800000000, 0.875000000000000, 0.775434160000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 25 coordinates: [ 0.756513820000000, 0.458776620000000, 0.723861230000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.756513820000000, 0.958776620000000, 0.723861230000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.256513820000000, 0.291223380000000, 0.776138770000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.256513820000000, 0.791223380000000, 0.776138770000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 29 coordinates: [ 0.243486180000000, 0.208776620000000, 0.276138770000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.243486180000000, 0.708776620000000, 0.276138770000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.510387200000000, 0.125000000000000, 0.275434160000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.510387200000000, 0.625000000000000, 0.275434160000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 33 coordinates: [ 0.756513820000000, 0.291223380000000, 0.723861230000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.756513820000000, 0.791223380000000, 0.723861230000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.243486180000000, 0.041223380000000, 0.276138770000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.243486180000000, 0.541223380000000, 0.276138770000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 37 coordinates: [ 0.714724190000000, 0.125000000000000, 0.931026480000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.714724190000000, 0.625000000000000, 0.931026480000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.010387200000000, 0.125000000000000, 0.224565840000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.010387200000000, 0.625000000000000, 0.224565840000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 41 coordinates: [ 0.785275810000000, 0.375000000000000, 0.431026480000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.785275810000000, 0.875000000000000, 0.431026480000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.256513820000000, 0.458776620000000, 0.776138770000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.256513820000000, 0.958776620000000, 0.776138770000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 45 coordinates: [ 0.285275810000000, 0.375000000000000, 0.068973520000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.285275810000000, 0.875000000000000, 0.068973520000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.743486180000000, 0.041223380000000, 0.223861230000000 ] mass: 74.921600 reduced_to: 47 - symbol: As # 48 coordinates: [ 0.743486180000000, 0.541223380000000, 0.223861230000000 ] mass: 74.921600 reduced_to: 47 - symbol: Se # 49 coordinates: [ 0.112650350000000, 0.125000000000000, 0.425449100000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.112650350000000, 0.625000000000000, 0.425449100000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.138173660000000, 0.494292360000000, 0.643609170000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.138173660000000, 0.994292360000000, 0.643609170000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 53 coordinates: [ 0.111697100000000, 0.004743195000000, 0.162608990000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.111697100000000, 0.504743195000000, 0.162608990000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.611697100000000, 0.245256805000000, 0.337391010000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.611697100000000, 0.745256805000000, 0.337391010000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.888302900000000, 0.254743195000000, 0.837391010000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.888302900000000, 0.754743195000000, 0.837391010000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.861826340000000, 0.244292360000000, 0.356390830000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.861826340000000, 0.744292360000000, 0.356390830000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 61 coordinates: [ 0.388302900000000, 0.254743195000000, 0.662608990000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.388302900000000, 0.754743195000000, 0.662608990000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.638173660000000, 0.255707640000000, 0.856390830000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.638173660000000, 0.755707640000000, 0.856390830000000 ] mass: 78.960000 reduced_to: 63 - 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