# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e855551-490d-4e56-8406-439a0d4e767d/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 Rb2NbCuSe4 / Fddd (70) / materials id 15222](https://mdr.nims.go.jp/datasets/0d9cfff3-1911-41ab-a459-73fed66fb94c) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 6.927637425000000, 12.196630774999999 ] # a - [ 2.855212805000000, 0.000000000000000, 12.196630774999999 ] # b - [ 2.855212805000000, 6.927637425000000, 0.000000000000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.794592490000000, 0.092544210000000, 0.405694990000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.707168310000000, 0.405694990000000, 0.092544210000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.405694990000000, 0.707168310000000, 0.794592490000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.092544210000000, 0.794592490000000, 0.707168310000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.844305010000000, 0.542831690000000, 0.455407510000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.157455790000000, 0.455407510000000, 0.542831690000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.542831690000000, 0.844305010000000, 0.157455790000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.455407510000000, 0.157455790000000, 0.844305010000000 ] mass: 78.960000 - symbol: Rb # 11 coordinates: [ 0.179388020000000, 0.179388020000000, 0.820611980000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.820611980000000, 0.820611980000000, 0.179388020000000 ] mass: 85.467800 - symbol: Rb # 13 coordinates: [ 0.429388020000000, 0.429388020000000, 0.070611980000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.070611980000000, 0.070611980000000, 0.429388020000000 ] mass: 85.467800 - symbol: Nb # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 - symbol: Nb # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ -0.175118295604590, 0.072174677935025, 0.040994927961981 ] # a* - [ 0.175118295604590, -0.072174677935025, 0.040994927961981 ] # b* - [ 0.175118295604590, 0.072174677935025, -0.040994927961981 ] # c*unit_cell: lattice: - [ 5.710425610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.855274850000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.393261549999998 ] # c points: - symbol: Cu # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.249119600000000, 0.600143740000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.249119600000000, 0.399856260000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.750880400000000, 0.600143740000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.750880400000000, 0.399856260000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.499119600000000, 0.649856260000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.499119600000000, 0.850143740000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.000880400000000, 0.850143740000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.000880400000000, 0.649856260000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.249119600000000, 0.100143740000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.249119600000000, 0.899856260000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.750880400000000, 0.100143740000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.750880400000000, 0.899856260000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.499119600000000, 0.149856260000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.499119600000000, 0.350143740000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.000880400000000, 0.350143740000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.000880400000000, 0.149856260000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.749119600000000, 0.600143740000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 26 coordinates: [ 0.749119600000000, 0.399856260000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 27 coordinates: [ 0.250880400000000, 0.600143740000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 28 coordinates: [ 0.250880400000000, 0.399856260000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 29 coordinates: [ 0.999119600000000, 0.649856260000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 30 coordinates: [ 0.999119600000000, 0.850143740000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 31 coordinates: [ 0.500880400000000, 0.850143740000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 32 coordinates: [ 0.500880400000000, 0.649856260000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 33 coordinates: [ 0.749119600000000, 0.100143740000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 34 coordinates: [ 0.749119600000000, 0.899856260000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 35 coordinates: [ 0.250880400000000, 0.100143740000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 36 coordinates: [ 0.250880400000000, 0.899856260000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 37 coordinates: [ 0.999119600000000, 0.149856260000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 38 coordinates: [ 0.999119600000000, 0.350143740000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 39 coordinates: [ 0.500880400000000, 0.350143740000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 40 coordinates: [ 0.500880400000000, 0.149856260000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 16 - symbol: Rb # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.679388020000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820611980000000 ] mass: 85.467800 reduced_to: 42 - symbol: Rb # 43 coordinates: [ 0.750000000000000, 0.750000000000000, 0.429388020000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 44 coordinates: [ 0.250000000000000, 0.750000000000000, 0.570611980000000 ] mass: 85.467800 reduced_to: 44 - symbol: Rb # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.179388020000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.320611980000000 ] mass: 85.467800 reduced_to: 42 - symbol: Rb # 47 coordinates: [ 0.750000000000000, 0.250000000000000, 0.929388020000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 48 coordinates: [ 0.250000000000000, 0.250000000000000, 0.070611980000000 ] mass: 85.467800 reduced_to: 44 - symbol: Rb # 49 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179388020000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.320611980000000 ] mass: 85.467800 reduced_to: 42 - symbol: Rb # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.929388020000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.070611980000000 ] mass: 85.467800 reduced_to: 44 - symbol: Rb # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.679388020000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.820611980000000 ] mass: 85.467800 reduced_to: 42 - symbol: Rb # 55 coordinates: [ 0.250000000000000, 0.250000000000000, 0.429388020000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.570611980000000 ] mass: 85.467800 reduced_to: 44 - symbol: Nb # 57 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 58 - symbol: Nb # 59 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 58 - symbol: Nb # 61 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 58 - symbol: Nb # 63 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 58supercell: lattice: - [ 11.420851219999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.855274850000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.393261549999998 ] # c points: - symbol: Cu # 1 coordinates: [ 0.375000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.875000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 5 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 9 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 13 coordinates: [ 0.125000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.625000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Se # 17 coordinates: [ 0.124559800000000, 0.600143740000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.624559800000000, 0.600143740000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.124559800000000, 0.399856260000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.624559800000000, 0.399856260000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.375440200000000, 0.600143740000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.875440200000000, 0.600143740000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.375440200000000, 0.399856260000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.875440200000000, 0.399856260000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.249559800000000, 0.649856260000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.749559800000000, 0.649856260000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.249559800000000, 0.850143740000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.749559800000000, 0.850143740000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.000440200000000, 0.850143740000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.500440200000000, 0.850143740000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.000440200000000, 0.649856260000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.500440200000000, 0.649856260000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.124559800000000, 0.100143740000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 34 coordinates: [ 0.624559800000000, 0.100143740000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 35 coordinates: [ 0.124559800000000, 0.899856260000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 36 coordinates: [ 0.624559800000000, 0.899856260000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 37 coordinates: [ 0.375440200000000, 0.100143740000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 38 coordinates: [ 0.875440200000000, 0.100143740000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 39 coordinates: [ 0.375440200000000, 0.899856260000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 40 coordinates: [ 0.875440200000000, 0.899856260000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 41 coordinates: [ 0.249559800000000, 0.149856260000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.749559800000000, 0.149856260000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 43 coordinates: [ 0.249559800000000, 0.350143740000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.749559800000000, 0.350143740000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 45 coordinates: [ 0.000440200000000, 0.350143740000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.500440200000000, 0.350143740000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 47 coordinates: [ 0.000440200000000, 0.149856260000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.500440200000000, 0.149856260000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 49 coordinates: [ 0.374559800000000, 0.600143740000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 50 coordinates: [ 0.874559800000000, 0.600143740000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 51 coordinates: [ 0.374559800000000, 0.399856260000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 52 coordinates: [ 0.874559800000000, 0.399856260000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 53 coordinates: [ 0.125440200000000, 0.600143740000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 54 coordinates: [ 0.625440200000000, 0.600143740000000, 0.056431650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 55 coordinates: [ 0.125440200000000, 0.399856260000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 56 coordinates: [ 0.625440200000000, 0.399856260000000, 0.943568350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 57 coordinates: [ 0.499559800000000, 0.649856260000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 58 coordinates: [ 0.999559800000000, 0.649856260000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 59 coordinates: [ 0.499559800000000, 0.850143740000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 60 coordinates: [ 0.999559800000000, 0.850143740000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 61 coordinates: [ 0.250440200000000, 0.850143740000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 62 coordinates: [ 0.750440200000000, 0.850143740000000, 0.193568350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 63 coordinates: [ 0.250440200000000, 0.649856260000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 64 coordinates: [ 0.750440200000000, 0.649856260000000, 0.306431650000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 65 coordinates: [ 0.374559800000000, 0.100143740000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 66 coordinates: [ 0.874559800000000, 0.100143740000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 67 coordinates: [ 0.374559800000000, 0.899856260000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 68 coordinates: [ 0.874559800000000, 0.899856260000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 69 coordinates: [ 0.125440200000000, 0.100143740000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 70 coordinates: [ 0.625440200000000, 0.100143740000000, 0.556431650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 71 coordinates: [ 0.125440200000000, 0.899856260000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 72 coordinates: [ 0.625440200000000, 0.899856260000000, 0.443568350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 73 coordinates: [ 0.499559800000000, 0.149856260000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 74 coordinates: [ 0.999559800000000, 0.149856260000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 75 coordinates: [ 0.499559800000000, 0.350143740000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 76 coordinates: [ 0.999559800000000, 0.350143740000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 77 coordinates: [ 0.250440200000000, 0.350143740000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 78 coordinates: [ 0.750440200000000, 0.350143740000000, 0.693568350000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 79 coordinates: [ 0.250440200000000, 0.149856260000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 80 coordinates: [ 0.750440200000000, 0.149856260000000, 0.806431650000000 ] mass: 78.960000 reduced_to: 31 - symbol: Rb # 81 coordinates: [ 0.000000000000000, 0.500000000000000, 0.679388020000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.500000000000000, 0.500000000000000, 0.679388020000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.820611980000000 ] mass: 85.467800 reduced_to: 83 - symbol: Rb # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.820611980000000 ] mass: 85.467800 reduced_to: 83 - 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