# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c82f034-fae7-4b96-86a2-4bb68eaaed11/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 Na4Ge2Se5 / P2_1/c (14) / materials id 568762](https://mdr.nims.go.jp/datasets/3f9814b8-46b0-41f3-b0af-6a8b74428752) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.008321250000000, 0.000000000000000, -0.029571250000000 ] # a - [ 0.000000000000000, 11.997160089999999, 0.000000000000000 ] # b - [ -0.702335860000000, 0.000000000000000, 13.990743800000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.902048460000000, 0.118907840000000, 0.556522920000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.486787770000000, 0.411348870000000, 0.231738530000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.513212230000000, 0.588651130000000, 0.768261470000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.195099640000000, 0.908951780000000, 0.145568000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.387515930000000, 0.866827360000000, 0.538030610000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.513212230000000, 0.911348870000000, 0.268261470000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.089362600000000, 0.120461390000000, 0.948159890000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.012104090000000, 0.162157170000000, 0.232632660000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.910637400000000, 0.879538610000000, 0.051840110000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.804900360000000, 0.408951780000000, 0.354432000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.089362600000000, 0.379538610000000, 0.448159890000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.012104090000000, 0.337842830000000, 0.732632660000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.292741940000000, 0.142655430000000, 0.340410050000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.097951540000000, 0.881092160000000, 0.443477080000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.387515930000000, 0.633172640000000, 0.038030610000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.486787770000000, 0.088651130000000, 0.731738530000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.612484070000000, 0.366827360000000, 0.961969390000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.292741940000000, 0.357344570000000, 0.840410050000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.804900360000000, 0.091048220000000, 0.854432000000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.987895910000000, 0.837842830000000, 0.767367340000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.195099640000000, 0.591048220000000, 0.645568000000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.423025240000000, 0.133477350000000, 0.068438370000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.987895910000000, 0.662157170000000, 0.267367340000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.612484070000000, 0.133172640000000, 0.461969390000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.576974760000000, 0.866522650000000, 0.931561630000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.910637400000000, 0.620461390000000, 0.551840110000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.576974760000000, 0.633477350000000, 0.431561630000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.902048460000000, 0.381092160000000, 0.056522920000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.707258060000000, 0.857344570000000, 0.659589950000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.423025240000000, 0.366522650000000, 0.568438370000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.707258060000000, 0.642655430000000, 0.159589950000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.097951540000000, 0.618907840000000, 0.943477080000000 ] mass: 22.989769 - symbol: Ge # 33 coordinates: [ 0.222557210000000, 0.165625340000000, 0.576276820000000 ] mass: 72.640000 - symbol: Ge # 34 coordinates: [ 0.675845920000000, 0.296714470000000, 0.714158380000000 ] mass: 72.640000 - symbol: Ge # 35 coordinates: [ 0.222557210000000, 0.334374660000000, 0.076276820000000 ] mass: 72.640000 - symbol: Ge # 36 coordinates: [ 0.324154080000000, 0.796714470000000, 0.785841620000000 ] mass: 72.640000 - symbol: Ge # 37 coordinates: [ 0.172658710000000, 0.052180000000000, 0.711281530000000 ] mass: 72.640000 - symbol: Ge # 38 coordinates: [ 0.777442790000000, 0.834374660000000, 0.423723180000000 ] mass: 72.640000 - symbol: Ge # 39 coordinates: [ 0.172658710000000, 0.447820000000000, 0.211281530000000 ] mass: 72.640000 - symbol: Ge # 40 coordinates: [ 0.324154080000000, 0.703285530000000, 0.285841620000000 ] mass: 72.640000 - symbol: Ge # 41 coordinates: [ 0.721916750000000, 0.408676630000000, 0.579415170000000 ] mass: 72.640000 - symbol: Ge # 42 coordinates: [ 0.827341290000000, 0.552180000000000, 0.788718470000000 ] mass: 72.640000 - symbol: Ge # 43 coordinates: [ 0.675845920000000, 0.203285530000000, 0.214158380000000 ] mass: 72.640000 - symbol: Ge # 44 coordinates: [ 0.721916750000000, 0.091323370000000, 0.079415170000000 ] mass: 72.640000 - symbol: Ge # 45 coordinates: [ 0.278083250000000, 0.908676630000000, 0.920584830000000 ] mass: 72.640000 - symbol: Ge # 46 coordinates: [ 0.777442790000000, 0.665625340000000, 0.923723180000000 ] mass: 72.640000 - symbol: Ge # 47 coordinates: [ 0.827341290000000, 0.947820000000000, 0.288718470000000 ] mass: 72.640000 - symbol: Ge # 48 coordinates: [ 0.278083250000000, 0.591323370000000, 0.420584830000000 ] mass: 72.640000 - symbol: Se # 49 coordinates: [ 0.393999470000000, 0.616310900000000, 0.550277340000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.101267200000000, 0.369381820000000, 0.950185000000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.898732800000000, 0.869381820000000, 0.549815000000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.192163210000000, 0.643235990000000, 0.164740750000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.701635470000000, 0.112419440000000, 0.666030860000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.101267200000000, 0.130618180000000, 0.450185000000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.708808540000000, 0.906385760000000, 0.153067220000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.606000530000000, 0.383689100000000, 0.449722660000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.996819670000000, 0.588518650000000, 0.752558500000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.291191460000000, 0.406385760000000, 0.346932780000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.107861600000000, 0.869863670000000, 0.953892180000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.298364530000000, 0.612419440000000, 0.833969140000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.606000530000000, 0.116310900000000, 0.949722660000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.003180330000000, 0.411481350000000, 0.247441500000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.211389310000000, 0.152721920000000, 0.139092490000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.298364530000000, 0.887580560000000, 0.333969140000000 ] mass: 78.960000 - symbol: Se # 65 coordinates: [ 0.487429970000000, 0.837489180000000, 0.734707910000000 ] mass: 78.960000 - symbol: Se # 66 coordinates: [ 0.291191460000000, 0.093614240000000, 0.846932780000000 ] mass: 78.960000 - symbol: Se # 67 coordinates: [ 0.389489020000000, 0.118332100000000, 0.535284470000000 ] mass: 78.960000 - symbol: Se # 68 coordinates: [ 0.487429970000000, 0.662510820000000, 0.234707910000000 ] mass: 78.960000 - symbol: Se # 69 coordinates: [ 0.788610690000000, 0.652721920000000, 0.360907510000000 ] mass: 78.960000 - symbol: Se # 70 coordinates: [ 0.807836790000000, 0.143235990000000, 0.335259250000000 ] mass: 78.960000 - symbol: Se # 71 coordinates: [ 0.512570030000000, 0.337489180000000, 0.765292090000000 ] mass: 78.960000 - symbol: Se # 72 coordinates: [ 0.996819670000000, 0.911481350000000, 0.252558500000000 ] mass: 78.960000 - symbol: Se # 73 coordinates: [ 0.107861600000000, 0.630136330000000, 0.453892180000000 ] mass: 78.960000 - symbol: Se # 74 coordinates: [ 0.788610690000000, 0.847278080000000, 0.860907510000000 ] mass: 78.960000 - symbol: Se # 75 coordinates: [ 0.610510980000000, 0.618332100000000, 0.964715530000000 ] mass: 78.960000 - symbol: Se # 76 coordinates: [ 0.807836790000000, 0.356764010000000, 0.835259250000000 ] mass: 78.960000 - symbol: Se # 77 coordinates: [ 0.701635470000000, 0.387580560000000, 0.166030860000000 ] mass: 78.960000 - symbol: Se # 78 coordinates: [ 0.892138400000000, 0.130136330000000, 0.046107820000000 ] mass: 78.960000 - symbol: Se # 79 coordinates: [ 0.192163210000000, 0.856764010000000, 0.664740750000000 ] mass: 78.960000 - symbol: Se # 80 coordinates: [ 0.389489020000000, 0.381667900000000, 0.035284470000000 ] mass: 78.960000 - symbol: Se # 81 coordinates: [ 0.003180330000000, 0.088518650000000, 0.747441500000000 ] mass: 78.960000 - symbol: Se # 82 coordinates: [ 0.610510980000000, 0.881667900000000, 0.464715530000000 ] mass: 78.960000 - symbol: Se # 83 coordinates: [ 0.393999470000000, 0.883689100000000, 0.050277340000000 ] mass: 78.960000 - symbol: Se # 84 coordinates: [ 0.708808540000000, 0.593614240000000, 0.653067220000000 ] mass: 78.960000 - symbol: Se # 85 coordinates: [ 0.512570030000000, 0.162510820000000, 0.265292090000000 ] mass: 78.960000 - symbol: Se # 86 coordinates: [ 0.898732800000000, 0.630618180000000, 0.049815000000000 ] mass: 78.960000 - symbol: Se # 87 coordinates: [ 0.211389310000000, 0.347278080000000, 0.639092490000000 ] mass: 78.960000 - symbol: Se # 88 coordinates: [ 0.892138400000000, 0.369863670000000, 0.546107820000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.076882643913954, 0.000000000000000, 0.003859511588825 ] # a* - [ 0.000000000000000, 0.083353059598957, 0.000000000000000 ] # b* - [ 0.000162501430685, 0.000000000000000, 0.071483985760791 ] # c*unit_cell: lattice: - [ 13.008321250000000, 0.000000000000000, -0.029571250000000 ] # a - [ 0.000000000000000, 11.997160089999999, 0.000000000000000 ] # b - [ -0.702335860000000, 0.000000000000000, 13.990743800000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.902048460000000, 0.118907840000000, 0.556522920000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.486787770000000, 0.411348870000000, 0.231738530000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.513212230000000, 0.588651130000000, 0.768261470000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.195099640000000, 0.908951780000000, 0.145568000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.387515930000000, 0.866827360000000, 0.538030610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.513212230000000, 0.911348870000000, 0.268261470000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.089362600000000, 0.120461390000000, 0.948159890000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.012104090000000, 0.162157170000000, 0.232632660000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.910637400000000, 0.879538610000000, 0.051840110000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.804900360000000, 0.408951780000000, 0.354432000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.089362600000000, 0.379538610000000, 0.448159890000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.012104090000000, 0.337842830000000, 0.732632660000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.292741940000000, 0.142655430000000, 0.340410050000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.097951540000000, 0.881092160000000, 0.443477080000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.387515930000000, 0.633172640000000, 0.038030610000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.486787770000000, 0.088651130000000, 0.731738530000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.612484070000000, 0.366827360000000, 0.961969390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.292741940000000, 0.357344570000000, 0.840410050000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.804900360000000, 0.091048220000000, 0.854432000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.987895910000000, 0.837842830000000, 0.767367340000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.195099640000000, 0.591048220000000, 0.645568000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.423025240000000, 0.133477350000000, 0.068438370000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.987895910000000, 0.662157170000000, 0.267367340000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.612484070000000, 0.133172640000000, 0.461969390000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.576974760000000, 0.866522650000000, 0.931561630000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.910637400000000, 0.620461390000000, 0.551840110000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.576974760000000, 0.633477350000000, 0.431561630000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.902048460000000, 0.381092160000000, 0.056522920000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.707258060000000, 0.857344570000000, 0.659589950000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.423025240000000, 0.366522650000000, 0.568438370000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.707258060000000, 0.642655430000000, 0.159589950000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.097951540000000, 0.618907840000000, 0.943477080000000 ] mass: 22.989769 reduced_to: 32 - symbol: Ge # 33 coordinates: [ 0.222557210000000, 0.165625340000000, 0.576276820000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.675845920000000, 0.296714470000000, 0.714158380000000 ] mass: 72.640000 reduced_to: 34 - symbol: Ge # 35 coordinates: [ 0.222557210000000, 0.334374660000000, 0.076276820000000 ] mass: 72.640000 reduced_to: 35 - symbol: Ge # 36 coordinates: [ 0.324154080000000, 0.796714470000000, 0.785841620000000 ] mass: 72.640000 reduced_to: 36 - symbol: Ge # 37 coordinates: [ 0.172658710000000, 0.052180000000000, 0.711281530000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.777442790000000, 0.834374660000000, 0.423723180000000 ] mass: 72.640000 reduced_to: 38 - symbol: Ge # 39 coordinates: [ 0.172658710000000, 0.447820000000000, 0.211281530000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.324154080000000, 0.703285530000000, 0.285841620000000 ] mass: 72.640000 reduced_to: 40 - symbol: Ge # 41 coordinates: [ 0.721916750000000, 0.408676630000000, 0.579415170000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.827341290000000, 0.552180000000000, 0.788718470000000 ] mass: 72.640000 reduced_to: 42 - symbol: Ge # 43 coordinates: [ 0.675845920000000, 0.203285530000000, 0.214158380000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 44 coordinates: [ 0.721916750000000, 0.091323370000000, 0.079415170000000 ] mass: 72.640000 reduced_to: 44 - symbol: Ge # 45 coordinates: [ 0.278083250000000, 0.908676630000000, 0.920584830000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.777442790000000, 0.665625340000000, 0.923723180000000 ] mass: 72.640000 reduced_to: 46 - symbol: Ge # 47 coordinates: [ 0.827341290000000, 0.947820000000000, 0.288718470000000 ] mass: 72.640000 reduced_to: 47 - symbol: Ge # 48 coordinates: [ 0.278083250000000, 0.591323370000000, 0.420584830000000 ] mass: 72.640000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.393999470000000, 0.616310900000000, 0.550277340000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.101267200000000, 0.369381820000000, 0.950185000000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.898732800000000, 0.869381820000000, 0.549815000000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.192163210000000, 0.643235990000000, 0.164740750000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.701635470000000, 0.112419440000000, 0.666030860000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.101267200000000, 0.130618180000000, 0.450185000000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.708808540000000, 0.906385760000000, 0.153067220000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.606000530000000, 0.383689100000000, 0.449722660000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.996819670000000, 0.588518650000000, 0.752558500000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.291191460000000, 0.406385760000000, 0.346932780000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.107861600000000, 0.869863670000000, 0.953892180000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.298364530000000, 0.612419440000000, 0.833969140000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.606000530000000, 0.116310900000000, 0.949722660000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.003180330000000, 0.411481350000000, 0.247441500000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.211389310000000, 0.152721920000000, 0.139092490000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.298364530000000, 0.887580560000000, 0.333969140000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.487429970000000, 0.837489180000000, 0.734707910000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.291191460000000, 0.093614240000000, 0.846932780000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.389489020000000, 0.118332100000000, 0.535284470000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.487429970000000, 0.662510820000000, 0.234707910000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.788610690000000, 0.652721920000000, 0.360907510000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.807836790000000, 0.143235990000000, 0.335259250000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.512570030000000, 0.337489180000000, 0.765292090000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.996819670000000, 0.911481350000000, 0.252558500000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 73 coordinates: [ 0.107861600000000, 0.630136330000000, 0.453892180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.788610690000000, 0.847278080000000, 0.860907510000000 ] mass: 78.960000 reduced_to: 74 - symbol: Se # 75 coordinates: [ 0.610510980000000, 0.618332100000000, 0.964715530000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 76 coordinates: [ 0.807836790000000, 0.356764010000000, 0.835259250000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.701635470000000, 0.387580560000000, 0.166030860000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.892138400000000, 0.130136330000000, 0.046107820000000 ] mass: 78.960000 reduced_to: 78 - 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