# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/780ecd81-db64-44b6-b7aa-21d612f78390/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 NaHf2CuSe5 / Cmcm (63) / materials id 571189](https://mdr.nims.go.jp/datasets/47be6019-0252-4ff3-b002-493c092acfba) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.877030755000000, -6.791801120000000, 0.000000000000000 ] # a - [ 1.877030755000000, 6.791801120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.035993019999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.026971170000000, 0.973028830000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.973028830000000, 0.026971170000000, 0.250000000000000 ] mass: 22.989769 - symbol: Hf # 3 coordinates: [ 0.212863750000000, 0.787136250000000, 0.401128330000000 ] mass: 178.490000 - symbol: Hf # 4 coordinates: [ 0.787136250000000, 0.212863750000000, 0.901128330000000 ] mass: 178.490000 - symbol: Hf # 5 coordinates: [ 0.212863750000000, 0.787136250000000, 0.098871670000000 ] mass: 178.490000 - symbol: Hf # 6 coordinates: [ 0.787136250000000, 0.212863750000000, 0.598871670000000 ] mass: 178.490000 - symbol: Cu # 7 coordinates: [ 0.317328150000000, 0.682671850000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.682671850000000, 0.317328150000000, 0.250000000000000 ] mass: 63.546000 - symbol: Se # 9 coordinates: [ 0.155186150000000, 0.844813850000000, 0.940665940000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.844813850000000, 0.155186150000000, 0.440665940000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.296677270000000, 0.703322730000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.420894110000000, 0.579105890000000, 0.871037820000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.155186150000000, 0.844813850000000, 0.559334060000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.579105890000000, 0.420894110000000, 0.371037820000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.579105890000000, 0.420894110000000, 0.128962180000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.420894110000000, 0.579105890000000, 0.628962180000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.844813850000000, 0.155186150000000, 0.059334060000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.703322730000000, 0.296677270000000, 0.750000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.266378160649797, -0.073618174496841, 0.000000000000000 ] # a* - [ 0.266378160649797, 0.073618174496841, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.062359717839289 ] # c*unit_cell: lattice: - [ 3.754061510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.583602239999999, 0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 16.035993019999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.973028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.526971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.473028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.026971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.787136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.500000000000000, 0.712863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 7 coordinates: [ 0.000000000000000, 0.787136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 8 coordinates: [ 0.500000000000000, 0.712863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 9 coordinates: [ 0.500000000000000, 0.287136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 10 coordinates: [ 0.000000000000000, 0.212863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 6 - symbol: Hf # 11 coordinates: [ 0.500000000000000, 0.287136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 12 coordinates: [ 0.000000000000000, 0.212863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 8 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.682671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.817328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.182671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.317328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.844813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.655186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.703322730000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.000000000000000, 0.579105890000000, 0.871037820000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.844813850000000, 0.559334060000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.920894110000000, 0.371037820000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.920894110000000, 0.128962180000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.000000000000000, 0.579105890000000, 0.628962180000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.500000000000000, 0.655186150000000, 0.059334060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.796677270000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.500000000000000, 0.344813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.155186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 29 coordinates: [ 0.500000000000000, 0.203322730000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.079105890000000, 0.871037820000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.344813850000000, 0.559334060000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 32 coordinates: [ 0.000000000000000, 0.420894110000000, 0.371037820000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.420894110000000, 0.128962180000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.079105890000000, 0.628962180000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.155186150000000, 0.059334060000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 36 coordinates: [ 0.000000000000000, 0.296677270000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 26supercell: lattice: - [ 15.016246040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.583602239999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.035993019999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.973028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.973028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.973028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.973028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.125000000000000, 0.526971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.375000000000000, 0.526971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.625000000000000, 0.526971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.875000000000000, 0.526971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.125000000000000, 0.473028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.375000000000000, 0.473028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.625000000000000, 0.473028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.875000000000000, 0.473028830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.026971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.026971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.026971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.026971170000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.787136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 18 coordinates: [ 0.250000000000000, 0.787136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 19 coordinates: [ 0.500000000000000, 0.787136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 20 coordinates: [ 0.750000000000000, 0.787136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 21 coordinates: [ 0.125000000000000, 0.712863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 22 coordinates: [ 0.375000000000000, 0.712863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 23 coordinates: [ 0.625000000000000, 0.712863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 24 coordinates: [ 0.875000000000000, 0.712863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 25 coordinates: [ 0.000000000000000, 0.787136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 26 coordinates: [ 0.250000000000000, 0.787136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 27 coordinates: [ 0.500000000000000, 0.787136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 28 coordinates: [ 0.750000000000000, 0.787136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 29 coordinates: [ 0.125000000000000, 0.712863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 30 coordinates: [ 0.375000000000000, 0.712863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 31 coordinates: [ 0.625000000000000, 0.712863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 32 coordinates: [ 0.875000000000000, 0.712863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 33 coordinates: [ 0.125000000000000, 0.287136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 34 coordinates: [ 0.375000000000000, 0.287136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 35 coordinates: [ 0.625000000000000, 0.287136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 36 coordinates: [ 0.875000000000000, 0.287136250000000, 0.401128330000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 37 coordinates: [ 0.000000000000000, 0.212863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 38 coordinates: [ 0.250000000000000, 0.212863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 39 coordinates: [ 0.500000000000000, 0.212863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 40 coordinates: [ 0.750000000000000, 0.212863750000000, 0.901128330000000 ] mass: 178.490000 reduced_to: 21 - symbol: Hf # 41 coordinates: [ 0.125000000000000, 0.287136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 42 coordinates: [ 0.375000000000000, 0.287136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 43 coordinates: [ 0.625000000000000, 0.287136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 44 coordinates: [ 0.875000000000000, 0.287136250000000, 0.098871670000000 ] mass: 178.490000 reduced_to: 25 - symbol: Hf # 45 coordinates: [ 0.000000000000000, 0.212863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 46 coordinates: [ 0.250000000000000, 0.212863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 47 coordinates: [ 0.500000000000000, 0.212863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 29 - symbol: Hf # 48 coordinates: [ 0.750000000000000, 0.212863750000000, 0.598871670000000 ] mass: 178.490000 reduced_to: 29 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.682671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.250000000000000, 0.682671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.500000000000000, 0.682671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.750000000000000, 0.682671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.125000000000000, 0.817328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.375000000000000, 0.817328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.625000000000000, 0.817328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.875000000000000, 0.817328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.125000000000000, 0.182671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 58 coordinates: [ 0.375000000000000, 0.182671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 59 coordinates: [ 0.625000000000000, 0.182671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 60 coordinates: [ 0.875000000000000, 0.182671850000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.317328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 62 coordinates: [ 0.250000000000000, 0.317328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 63 coordinates: [ 0.500000000000000, 0.317328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 64 coordinates: [ 0.750000000000000, 0.317328150000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Se # 65 coordinates: [ 0.000000000000000, 0.844813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.250000000000000, 0.844813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.500000000000000, 0.844813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.750000000000000, 0.844813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.125000000000000, 0.655186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.375000000000000, 0.655186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.625000000000000, 0.655186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.875000000000000, 0.655186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.703322730000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.250000000000000, 0.703322730000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.500000000000000, 0.703322730000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.750000000000000, 0.703322730000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.000000000000000, 0.579105890000000, 0.871037820000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.250000000000000, 0.579105890000000, 0.871037820000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.500000000000000, 0.579105890000000, 0.871037820000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.750000000000000, 0.579105890000000, 0.871037820000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.000000000000000, 0.844813850000000, 0.559334060000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.250000000000000, 0.844813850000000, 0.559334060000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.844813850000000, 0.559334060000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.750000000000000, 0.844813850000000, 0.559334060000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.125000000000000, 0.920894110000000, 0.371037820000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.375000000000000, 0.920894110000000, 0.371037820000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.625000000000000, 0.920894110000000, 0.371037820000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.875000000000000, 0.920894110000000, 0.371037820000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.125000000000000, 0.920894110000000, 0.128962180000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.375000000000000, 0.920894110000000, 0.128962180000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.625000000000000, 0.920894110000000, 0.128962180000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.875000000000000, 0.920894110000000, 0.128962180000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.000000000000000, 0.579105890000000, 0.628962180000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.250000000000000, 0.579105890000000, 0.628962180000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.500000000000000, 0.579105890000000, 0.628962180000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.750000000000000, 0.579105890000000, 0.628962180000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.125000000000000, 0.655186150000000, 0.059334060000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.375000000000000, 0.655186150000000, 0.059334060000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.625000000000000, 0.655186150000000, 0.059334060000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.875000000000000, 0.655186150000000, 0.059334060000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.125000000000000, 0.796677270000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.375000000000000, 0.796677270000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.625000000000000, 0.796677270000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.875000000000000, 0.796677270000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.125000000000000, 0.344813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 106 coordinates: [ 0.375000000000000, 0.344813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 107 coordinates: [ 0.625000000000000, 0.344813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 108 coordinates: [ 0.875000000000000, 0.344813850000000, 0.940665940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 109 coordinates: [ 0.000000000000000, 0.155186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 110 coordinates: [ 0.250000000000000, 0.155186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 111 coordinates: [ 0.500000000000000, 0.155186150000000, 0.440665940000000 ] mass: 78.960000 reduced_to: 69 - 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