# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b391fb3-3d22-49a6-a73b-0f90ee5802f5/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 Na4SiSe4 / Pnma (62) / materials id 30931](https://mdr.nims.go.jp/datasets/8e9a9435-6f02-42a5-8438-a66352ddef74) ## 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, 2 ]primitive_cell: lattice: - [ 14.132102220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.188486400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.116846470000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.449015250000000, 0.750000000000000, 0.494217150000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.050984750000000, 0.250000000000000, 0.994217150000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.550984750000000, 0.250000000000000, 0.505782850000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.949015250000000, 0.750000000000000, 0.005782850000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.265822550000000, 0.051207740000000, 0.355962840000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.234177450000000, 0.948792260000000, 0.855962840000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.734177450000000, 0.551207740000000, 0.644037160000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.765822550000000, 0.448792260000000, 0.144037160000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.734177450000000, 0.948792260000000, 0.644037160000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.765822550000000, 0.051207740000000, 0.144037160000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.265822550000000, 0.448792260000000, 0.355962840000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.234177450000000, 0.551207740000000, 0.855962840000000 ] mass: 22.989769 - symbol: Si # 17 coordinates: [ 0.165447100000000, 0.750000000000000, 0.271085540000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.334552900000000, 0.250000000000000, 0.771085540000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.834552900000000, 0.250000000000000, 0.728914460000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.665447100000000, 0.750000000000000, 0.228914460000000 ] mass: 28.085500 - symbol: Se # 21 coordinates: [ 0.093465370000000, 0.548225820000000, 0.150379340000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.406534630000000, 0.451774180000000, 0.650379340000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.906534630000000, 0.048225820000000, 0.849620660000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.593465370000000, 0.951774180000000, 0.349620660000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.906534630000000, 0.451774180000000, 0.849620660000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.593465370000000, 0.548225820000000, 0.349620660000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.093465370000000, 0.951774180000000, 0.150379340000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.406534630000000, 0.048225820000000, 0.650379340000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.319803780000000, 0.750000000000000, 0.170884670000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.180196220000000, 0.250000000000000, 0.670884670000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.680196220000000, 0.250000000000000, 0.829115330000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.819803780000000, 0.750000000000000, 0.329115330000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.141968260000000, 0.750000000000000, 0.588553600000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.358031740000000, 0.250000000000000, 0.088553600000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.858031740000000, 0.250000000000000, 0.411446400000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.641968260000000, 0.750000000000000, 0.911446400000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.070760880754512, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108831852871872, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140511672440223 ] # c*unit_cell: lattice: - [ 14.132102220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.188486400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.116846470000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.449015250000000, 0.750000000000000, 0.494217150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.050984750000000, 0.250000000000000, 0.994217150000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.550984750000000, 0.250000000000000, 0.505782850000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.949015250000000, 0.750000000000000, 0.005782850000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.265822550000000, 0.051207740000000, 0.355962840000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.234177450000000, 0.948792260000000, 0.855962840000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.734177450000000, 0.551207740000000, 0.644037160000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.765822550000000, 0.448792260000000, 0.144037160000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.734177450000000, 0.948792260000000, 0.644037160000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.765822550000000, 0.051207740000000, 0.144037160000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.265822550000000, 0.448792260000000, 0.355962840000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.234177450000000, 0.551207740000000, 0.855962840000000 ] mass: 22.989769 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.165447100000000, 0.750000000000000, 0.271085540000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.334552900000000, 0.250000000000000, 0.771085540000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.834552900000000, 0.250000000000000, 0.728914460000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.665447100000000, 0.750000000000000, 0.228914460000000 ] mass: 28.085500 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.093465370000000, 0.548225820000000, 0.150379340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.406534630000000, 0.451774180000000, 0.650379340000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.906534630000000, 0.048225820000000, 0.849620660000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.593465370000000, 0.951774180000000, 0.349620660000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.906534630000000, 0.451774180000000, 0.849620660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.593465370000000, 0.548225820000000, 0.349620660000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.093465370000000, 0.951774180000000, 0.150379340000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.406534630000000, 0.048225820000000, 0.650379340000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.319803780000000, 0.750000000000000, 0.170884670000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.180196220000000, 0.250000000000000, 0.670884670000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.680196220000000, 0.250000000000000, 0.829115330000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.819803780000000, 0.750000000000000, 0.329115330000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.141968260000000, 0.750000000000000, 0.588553600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.358031740000000, 0.250000000000000, 0.088553600000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.858031740000000, 0.250000000000000, 0.411446400000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.641968260000000, 0.750000000000000, 0.911446400000000 ] mass: 78.960000 reduced_to: 36supercell: lattice: - [ 14.132102220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.376972800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.233692939999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.449015250000000, 0.375000000000000, 0.247108575000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.449015250000000, 0.875000000000000, 0.247108575000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.449015250000000, 0.375000000000000, 0.747108575000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.449015250000000, 0.875000000000000, 0.747108575000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.050984750000000, 0.125000000000000, 0.497108575000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.050984750000000, 0.625000000000000, 0.497108575000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.050984750000000, 0.125000000000000, 0.997108575000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.050984750000000, 0.625000000000000, 0.997108575000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.550984750000000, 0.125000000000000, 0.252891425000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.550984750000000, 0.625000000000000, 0.252891425000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.550984750000000, 0.125000000000000, 0.752891425000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.550984750000000, 0.625000000000000, 0.752891425000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.949015250000000, 0.375000000000000, 0.002891425000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.949015250000000, 0.875000000000000, 0.002891425000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.949015250000000, 0.375000000000000, 0.502891425000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.949015250000000, 0.875000000000000, 0.502891425000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.265822550000000, 0.025603870000000, 0.177981420000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.265822550000000, 0.525603870000000, 0.177981420000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.265822550000000, 0.025603870000000, 0.677981420000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.265822550000000, 0.525603870000000, 0.677981420000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.234177450000000, 0.474396130000000, 0.427981420000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.234177450000000, 0.974396130000000, 0.427981420000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.234177450000000, 0.474396130000000, 0.927981420000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.234177450000000, 0.974396130000000, 0.927981420000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.734177450000000, 0.275603870000000, 0.322018580000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.734177450000000, 0.775603870000000, 0.322018580000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.734177450000000, 0.275603870000000, 0.822018580000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.734177450000000, 0.775603870000000, 0.822018580000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.765822550000000, 0.224396130000000, 0.072018580000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.765822550000000, 0.724396130000000, 0.072018580000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.765822550000000, 0.224396130000000, 0.572018580000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.765822550000000, 0.724396130000000, 0.572018580000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.734177450000000, 0.474396130000000, 0.322018580000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.734177450000000, 0.974396130000000, 0.322018580000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.734177450000000, 0.474396130000000, 0.822018580000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.734177450000000, 0.974396130000000, 0.822018580000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.765822550000000, 0.025603870000000, 0.072018580000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.765822550000000, 0.525603870000000, 0.072018580000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.765822550000000, 0.025603870000000, 0.572018580000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.765822550000000, 0.525603870000000, 0.572018580000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.265822550000000, 0.224396130000000, 0.177981420000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.265822550000000, 0.724396130000000, 0.177981420000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.265822550000000, 0.224396130000000, 0.677981420000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.265822550000000, 0.724396130000000, 0.677981420000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.234177450000000, 0.275603870000000, 0.427981420000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.234177450000000, 0.775603870000000, 0.427981420000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.234177450000000, 0.275603870000000, 0.927981420000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.234177450000000, 0.775603870000000, 0.927981420000000 ] mass: 22.989769 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.165447100000000, 0.375000000000000, 0.135542770000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.165447100000000, 0.875000000000000, 0.135542770000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.165447100000000, 0.375000000000000, 0.635542770000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.165447100000000, 0.875000000000000, 0.635542770000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.334552900000000, 0.125000000000000, 0.385542770000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.334552900000000, 0.625000000000000, 0.385542770000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.334552900000000, 0.125000000000000, 0.885542770000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.334552900000000, 0.625000000000000, 0.885542770000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.834552900000000, 0.125000000000000, 0.364457230000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.834552900000000, 0.625000000000000, 0.364457230000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.834552900000000, 0.125000000000000, 0.864457230000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.834552900000000, 0.625000000000000, 0.864457230000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.665447100000000, 0.375000000000000, 0.114457230000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.665447100000000, 0.875000000000000, 0.114457230000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.665447100000000, 0.375000000000000, 0.614457230000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.665447100000000, 0.875000000000000, 0.614457230000000 ] mass: 28.085500 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.093465370000000, 0.274112910000000, 0.075189670000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.093465370000000, 0.774112910000000, 0.075189670000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.093465370000000, 0.274112910000000, 0.575189670000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.093465370000000, 0.774112910000000, 0.575189670000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.406534630000000, 0.225887090000000, 0.325189670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.406534630000000, 0.725887090000000, 0.325189670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.406534630000000, 0.225887090000000, 0.825189670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.406534630000000, 0.725887090000000, 0.825189670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.906534630000000, 0.024112910000000, 0.424810330000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.906534630000000, 0.524112910000000, 0.424810330000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.906534630000000, 0.024112910000000, 0.924810330000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.906534630000000, 0.524112910000000, 0.924810330000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.593465370000000, 0.475887090000000, 0.174810330000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.593465370000000, 0.975887090000000, 0.174810330000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.593465370000000, 0.475887090000000, 0.674810330000000 ] mass: 78.960000 reduced_to: 93 - 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