# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9103955-85f8-4c58-a48f-6d9a63491e1d/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 Na5AuSe12 / P2_1 (4) / materials id 29198](https://mdr.nims.go.jp/datasets/7c2bcb24-011f-4f22-a610-67638984b5a9) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.093445440000000, 0.000000000000000, 0.011177840000000 ] # a - [ 0.000000000000000, 16.647201939999999, 0.000000000000000 ] # b - [ -2.354784960000000, 0.000000000000000, 7.865438070000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.216648460000000, 0.643667510000000, 0.354338970000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.783351540000000, 0.143667510000000, 0.645661030000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.218879990000000, 0.062278220000000, 0.008296610000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.781120010000000, 0.562278220000000, 0.991703390000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.708197940000000, 0.924616120000000, 0.427734960000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.291802060000000, 0.424616120000000, 0.572265040000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.335547930000000, 0.241717740000000, 0.278018770000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.664452070000000, 0.741717740000000, 0.721981230000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.124771480000000, 0.865165970000000, 0.106592340000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.875228520000000, 0.365165970000000, 0.893407660000000 ] mass: 22.989769 - symbol: Se # 11 coordinates: [ 0.002597580000000, 0.210710230000000, 0.423231110000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.050456600000000, 0.451533610000000, 0.221868190000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.620490560000000, 0.282489310000000, 0.083070690000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.379509440000000, 0.782489310000000, 0.916929310000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.955316460000000, 0.016675460000000, 0.240456810000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.044683540000000, 0.516675460000000, 0.759543190000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.571763870000000, 0.089417810000000, 0.886026240000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.997402420000000, 0.710710230000000, 0.576768890000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.774262200000000, 0.552342980000000, 0.518143530000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.428236130000000, 0.589417810000000, 0.113973760000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.375068740000000, 0.248575840000000, 0.820394720000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.624931260000000, 0.748575840000000, 0.179605280000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.225737800000000, 0.052342980000000, 0.481856470000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.393989530000000, 0.811481660000000, 0.425372800000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.846654180000000, 0.339546870000000, 0.428584400000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.153345820000000, 0.839546870000000, 0.571415600000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.689088640000000, 0.952816090000000, 0.905503020000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.310911360000000, 0.452816090000000, 0.094496980000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.099375780000000, 0.222838110000000, 0.923853320000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.900624220000000, 0.722838110000000, 0.076146680000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.481499170000000, 0.072440540000000, 0.352615510000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.518500830000000, 0.572440540000000, 0.647384490000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.606010470000000, 0.311481660000000, 0.574627200000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.949543400000000, 0.951533610000000, 0.778131810000000 ] mass: 78.960000 - symbol: Au # 35 coordinates: [ 0.789061720000000, 0.149806030000000, 0.154186220000000 ] mass: 196.966569 - symbol: Au # 36 coordinates: [ 0.210938280000000, 0.649806030000000, 0.845813780000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.140908739251834, 0.000000000000000, 0.042185797786439 ] # a* - [ 0.000000000000000, 0.060070154948814, 0.000000000000000 ] # b* - [ -0.000200250173982, 0.000000000000000, 0.127078548582618 ] # c*unit_cell: lattice: - [ 7.093445440000000, 0.000000000000000, 0.011177840000000 ] # a - [ 0.000000000000000, 16.647201939999999, 0.000000000000000 ] # b - [ -2.354784960000000, 0.000000000000000, 7.865438070000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.216648460000000, 0.643667510000000, 0.354338970000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.783351540000000, 0.143667510000000, 0.645661030000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.218879990000000, 0.062278220000000, 0.008296610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.781120010000000, 0.562278220000000, 0.991703390000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.708197940000000, 0.924616120000000, 0.427734960000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.291802060000000, 0.424616120000000, 0.572265040000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.335547930000000, 0.241717740000000, 0.278018770000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.664452070000000, 0.741717740000000, 0.721981230000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.124771480000000, 0.865165970000000, 0.106592340000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.875228520000000, 0.365165970000000, 0.893407660000000 ] mass: 22.989769 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.002597580000000, 0.210710230000000, 0.423231110000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.050456600000000, 0.451533610000000, 0.221868190000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.620490560000000, 0.282489310000000, 0.083070690000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.379509440000000, 0.782489310000000, 0.916929310000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.955316460000000, 0.016675460000000, 0.240456810000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.044683540000000, 0.516675460000000, 0.759543190000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.571763870000000, 0.089417810000000, 0.886026240000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.997402420000000, 0.710710230000000, 0.576768890000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.774262200000000, 0.552342980000000, 0.518143530000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.428236130000000, 0.589417810000000, 0.113973760000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.375068740000000, 0.248575840000000, 0.820394720000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.624931260000000, 0.748575840000000, 0.179605280000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.225737800000000, 0.052342980000000, 0.481856470000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.393989530000000, 0.811481660000000, 0.425372800000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.846654180000000, 0.339546870000000, 0.428584400000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.153345820000000, 0.839546870000000, 0.571415600000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.689088640000000, 0.952816090000000, 0.905503020000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.310911360000000, 0.452816090000000, 0.094496980000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.099375780000000, 0.222838110000000, 0.923853320000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.900624220000000, 0.722838110000000, 0.076146680000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.481499170000000, 0.072440540000000, 0.352615510000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.518500830000000, 0.572440540000000, 0.647384490000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.606010470000000, 0.311481660000000, 0.574627200000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.949543400000000, 0.951533610000000, 0.778131810000000 ] mass: 78.960000 reduced_to: 34 - symbol: Au # 35 coordinates: [ 0.789061720000000, 0.149806030000000, 0.154186220000000 ] mass: 196.966569 reduced_to: 35 - symbol: Au # 36 coordinates: [ 0.210938280000000, 0.649806030000000, 0.845813780000000 ] mass: 196.966569 reduced_to: 36supercell: lattice: - [ 14.186890880000000, 0.000000000000000, 0.022355680000000 ] # a - [ 0.000000000000000, 16.647201939999999, 0.000000000000000 ] # b - [ -4.709569920000000, 0.000000000000000, 15.730876139999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.108324230000000, 0.643667510000000, 0.177169485000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.608324230000000, 0.643667510000000, 0.177169485000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.108324230000000, 0.643667510000000, 0.677169485000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.608324230000000, 0.643667510000000, 0.677169485000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.391675770000000, 0.143667510000000, 0.322830515000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.891675770000000, 0.143667510000000, 0.322830515000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.391675770000000, 0.143667510000000, 0.822830515000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.891675770000000, 0.143667510000000, 0.822830515000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.109439995000000, 0.062278220000000, 0.004148305000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.609439995000000, 0.062278220000000, 0.004148305000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.109439995000000, 0.062278220000000, 0.504148305000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.609439995000000, 0.062278220000000, 0.504148305000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.390560005000000, 0.562278220000000, 0.495851695000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.890560005000000, 0.562278220000000, 0.495851695000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.390560005000000, 0.562278220000000, 0.995851695000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.890560005000000, 0.562278220000000, 0.995851695000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.354098970000000, 0.924616120000000, 0.213867480000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.854098970000000, 0.924616120000000, 0.213867480000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.354098970000000, 0.924616120000000, 0.713867480000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.854098970000000, 0.924616120000000, 0.713867480000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.145901030000000, 0.424616120000000, 0.286132520000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.645901030000000, 0.424616120000000, 0.286132520000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.145901030000000, 0.424616120000000, 0.786132520000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.645901030000000, 0.424616120000000, 0.786132520000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.167773965000000, 0.241717740000000, 0.139009385000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.667773965000000, 0.241717740000000, 0.139009385000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.167773965000000, 0.241717740000000, 0.639009385000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.667773965000000, 0.241717740000000, 0.639009385000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.332226035000000, 0.741717740000000, 0.360990615000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.832226035000000, 0.741717740000000, 0.360990615000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.332226035000000, 0.741717740000000, 0.860990615000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.832226035000000, 0.741717740000000, 0.860990615000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.062385740000000, 0.865165970000000, 0.053296170000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.562385740000000, 0.865165970000000, 0.053296170000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.062385740000000, 0.865165970000000, 0.553296170000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.562385740000000, 0.865165970000000, 0.553296170000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.437614260000000, 0.365165970000000, 0.446703830000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.937614260000000, 0.365165970000000, 0.446703830000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.437614260000000, 0.365165970000000, 0.946703830000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.937614260000000, 0.365165970000000, 0.946703830000000 ] mass: 22.989769 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.001298790000000, 0.210710230000000, 0.211615555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.501298790000000, 0.210710230000000, 0.211615555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.001298790000000, 0.210710230000000, 0.711615555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.501298790000000, 0.210710230000000, 0.711615555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.025228300000000, 0.451533610000000, 0.110934095000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.525228300000000, 0.451533610000000, 0.110934095000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.025228300000000, 0.451533610000000, 0.610934095000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.525228300000000, 0.451533610000000, 0.610934095000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.310245280000000, 0.282489310000000, 0.041535345000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.810245280000000, 0.282489310000000, 0.041535345000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.310245280000000, 0.282489310000000, 0.541535345000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.810245280000000, 0.282489310000000, 0.541535345000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.189754720000000, 0.782489310000000, 0.458464655000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.689754720000000, 0.782489310000000, 0.458464655000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.189754720000000, 0.782489310000000, 0.958464655000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.689754720000000, 0.782489310000000, 0.958464655000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.477658230000000, 0.016675460000000, 0.120228405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.977658230000000, 0.016675460000000, 0.120228405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.477658230000000, 0.016675460000000, 0.620228405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.977658230000000, 0.016675460000000, 0.620228405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.022341770000000, 0.516675460000000, 0.379771595000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.522341770000000, 0.516675460000000, 0.379771595000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.022341770000000, 0.516675460000000, 0.879771595000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.522341770000000, 0.516675460000000, 0.879771595000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.285881935000000, 0.089417810000000, 0.443013120000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.785881935000000, 0.089417810000000, 0.443013120000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.285881935000000, 0.089417810000000, 0.943013120000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.785881935000000, 0.089417810000000, 0.943013120000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.498701210000000, 0.710710230000000, 0.288384445000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.998701210000000, 0.710710230000000, 0.288384445000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.498701210000000, 0.710710230000000, 0.788384445000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.998701210000000, 0.710710230000000, 0.788384445000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.387131100000000, 0.552342980000000, 0.259071765000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.887131100000000, 0.552342980000000, 0.259071765000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.387131100000000, 0.552342980000000, 0.759071765000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.887131100000000, 0.552342980000000, 0.759071765000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.214118065000000, 0.589417810000000, 0.056986880000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.714118065000000, 0.589417810000000, 0.056986880000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.214118065000000, 0.589417810000000, 0.556986880000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.714118065000000, 0.589417810000000, 0.556986880000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.187534370000000, 0.248575840000000, 0.410197360000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.687534370000000, 0.248575840000000, 0.410197360000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.187534370000000, 0.248575840000000, 0.910197360000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.687534370000000, 0.248575840000000, 0.910197360000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.312465630000000, 0.748575840000000, 0.089802640000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.812465630000000, 0.748575840000000, 0.089802640000000 ] mass: 78.960000 reduced_to: 85 - 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