# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02196530-15c9-4503-9a18-2a7e53be37f2/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 CdHg6(As2Br3)2 / Pa-3 (205) / materials id 567910](https://mdr.nims.go.jp/datasets/0862fdef-b947-4ca0-8bef-ad1d52b4ef52) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.392427650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.392427650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.392427650000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Hg # 5 coordinates: [ 0.714233450000000, 0.720409930000000, 0.476544770000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.220409930000000, 0.023455230000000, 0.285766550000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.976544770000000, 0.714233450000000, 0.779590070000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.785766550000000, 0.279590070000000, 0.976544770000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.523455230000000, 0.285766550000000, 0.279590070000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.779590070000000, 0.976544770000000, 0.714233450000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.023455230000000, 0.214233450000000, 0.720409930000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.476544770000000, 0.785766550000000, 0.220409930000000 ] mass: 200.590000 - symbol: Hg # 13 coordinates: [ 0.220409930000000, 0.476544770000000, 0.785766550000000 ] mass: 200.590000 - symbol: Hg # 14 coordinates: [ 0.476544770000000, 0.714233450000000, 0.720409930000000 ] mass: 200.590000 - symbol: Hg # 15 coordinates: [ 0.785766550000000, 0.220409930000000, 0.476544770000000 ] mass: 200.590000 - symbol: Hg # 16 coordinates: [ 0.285766550000000, 0.279590070000000, 0.523455230000000 ] mass: 200.590000 - symbol: Hg # 17 coordinates: [ 0.023455230000000, 0.285766550000000, 0.220409930000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.976544770000000, 0.785766550000000, 0.279590070000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.779590070000000, 0.523455230000000, 0.214233450000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.279590070000000, 0.523455230000000, 0.285766550000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.285766550000000, 0.220409930000000, 0.023455230000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.279590070000000, 0.976544770000000, 0.785766550000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.523455230000000, 0.214233450000000, 0.779590070000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.214233450000000, 0.720409930000000, 0.023455230000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.720409930000000, 0.476544770000000, 0.714233450000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.714233450000000, 0.779590070000000, 0.976544770000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.214233450000000, 0.779590070000000, 0.523455230000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.720409930000000, 0.023455230000000, 0.214233450000000 ] mass: 200.590000 - symbol: As # 29 coordinates: [ 0.829247790000000, 0.170752210000000, 0.670752210000000 ] mass: 74.921600 - symbol: As # 30 coordinates: [ 0.783305720000000, 0.716694280000000, 0.283305720000000 ] mass: 74.921600 - symbol: As # 31 coordinates: [ 0.829247790000000, 0.329247790000000, 0.170752210000000 ] mass: 74.921600 - symbol: As # 32 coordinates: [ 0.170752210000000, 0.670752210000000, 0.829247790000000 ] mass: 74.921600 - symbol: As # 33 coordinates: [ 0.329247790000000, 0.170752210000000, 0.829247790000000 ] mass: 74.921600 - symbol: As # 34 coordinates: [ 0.329247790000000, 0.329247790000000, 0.329247790000000 ] mass: 74.921600 - symbol: As # 35 coordinates: [ 0.216694280000000, 0.283305720000000, 0.716694280000000 ] mass: 74.921600 - symbol: As # 36 coordinates: [ 0.716694280000000, 0.216694280000000, 0.283305720000000 ] mass: 74.921600 - symbol: As # 37 coordinates: [ 0.170752210000000, 0.829247790000000, 0.329247790000000 ] mass: 74.921600 - symbol: As # 38 coordinates: [ 0.670752210000000, 0.829247790000000, 0.170752210000000 ] mass: 74.921600 - symbol: As # 39 coordinates: [ 0.783305720000000, 0.783305720000000, 0.783305720000000 ] mass: 74.921600 - symbol: As # 40 coordinates: [ 0.216694280000000, 0.216694280000000, 0.216694280000000 ] mass: 74.921600 - symbol: As # 41 coordinates: [ 0.283305720000000, 0.783305720000000, 0.716694280000000 ] mass: 74.921600 - symbol: As # 42 coordinates: [ 0.716694280000000, 0.283305720000000, 0.783305720000000 ] mass: 74.921600 - symbol: As # 43 coordinates: [ 0.670752210000000, 0.670752210000000, 0.670752210000000 ] mass: 74.921600 - symbol: As # 44 coordinates: [ 0.283305720000000, 0.716694280000000, 0.216694280000000 ] mass: 74.921600 - symbol: Br # 45 coordinates: [ 0.032360300000000, 0.219261740000000, 0.961657400000000 ] mass: 79.904000 - symbol: Br # 46 coordinates: [ 0.780738260000000, 0.461657400000000, 0.467639700000000 ] mass: 79.904000 - symbol: Br # 47 coordinates: [ 0.967639700000000, 0.780738260000000, 0.038342600000000 ] mass: 79.904000 - symbol: Br # 48 coordinates: [ 0.532360300000000, 0.280738260000000, 0.038342600000000 ] mass: 79.904000 - symbol: Br # 49 coordinates: [ 0.967639700000000, 0.719261740000000, 0.538342600000000 ] mass: 79.904000 - symbol: Br # 50 coordinates: [ 0.280738260000000, 0.461657400000000, 0.032360300000000 ] mass: 79.904000 - symbol: Br # 51 coordinates: [ 0.038342600000000, 0.532360300000000, 0.280738260000000 ] mass: 79.904000 - symbol: Br # 52 coordinates: [ 0.461657400000000, 0.032360300000000, 0.280738260000000 ] mass: 79.904000 - symbol: Br # 53 coordinates: [ 0.780738260000000, 0.038342600000000, 0.967639700000000 ] mass: 79.904000 - symbol: Br # 54 coordinates: [ 0.538342600000000, 0.532360300000000, 0.219261740000000 ] mass: 79.904000 - symbol: Br # 55 coordinates: [ 0.719261740000000, 0.961657400000000, 0.467639700000000 ] mass: 79.904000 - symbol: Br # 56 coordinates: [ 0.219261740000000, 0.961657400000000, 0.032360300000000 ] mass: 79.904000 - symbol: Br # 57 coordinates: [ 0.461657400000000, 0.467639700000000, 0.780738260000000 ] mass: 79.904000 - symbol: Br # 58 coordinates: [ 0.280738260000000, 0.038342600000000, 0.532360300000000 ] mass: 79.904000 - symbol: Br # 59 coordinates: [ 0.961657400000000, 0.032360300000000, 0.219261740000000 ] mass: 79.904000 - symbol: Br # 60 coordinates: [ 0.032360300000000, 0.280738260000000, 0.461657400000000 ] mass: 79.904000 - symbol: Br # 61 coordinates: [ 0.538342600000000, 0.967639700000000, 0.719261740000000 ] mass: 79.904000 - symbol: Br # 62 coordinates: [ 0.719261740000000, 0.538342600000000, 0.967639700000000 ] mass: 79.904000 - symbol: Br # 63 coordinates: [ 0.219261740000000, 0.538342600000000, 0.532360300000000 ] mass: 79.904000 - symbol: Br # 64 coordinates: [ 0.532360300000000, 0.219261740000000, 0.538342600000000 ] mass: 79.904000 - symbol: Br # 65 coordinates: [ 0.961657400000000, 0.467639700000000, 0.719261740000000 ] mass: 79.904000 - symbol: Br # 66 coordinates: [ 0.038342600000000, 0.967639700000000, 0.780738260000000 ] mass: 79.904000 - symbol: Br # 67 coordinates: [ 0.467639700000000, 0.780738260000000, 0.461657400000000 ] mass: 79.904000 - symbol: Br # 68 coordinates: [ 0.467639700000000, 0.719261740000000, 0.961657400000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.080694439236851, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.080694439236851, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080694439236851 ] # c*unit_cell: lattice: - [ 12.392427650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.392427650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.392427650000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.714233450000000, 0.720409930000000, 0.476544770000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.220409930000000, 0.023455230000000, 0.285766550000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.976544770000000, 0.714233450000000, 0.779590070000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.785766550000000, 0.279590070000000, 0.976544770000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.523455230000000, 0.285766550000000, 0.279590070000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.779590070000000, 0.976544770000000, 0.714233450000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.023455230000000, 0.214233450000000, 0.720409930000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.476544770000000, 0.785766550000000, 0.220409930000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.220409930000000, 0.476544770000000, 0.785766550000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.476544770000000, 0.714233450000000, 0.720409930000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.785766550000000, 0.220409930000000, 0.476544770000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.285766550000000, 0.279590070000000, 0.523455230000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.023455230000000, 0.285766550000000, 0.220409930000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.976544770000000, 0.785766550000000, 0.279590070000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.779590070000000, 0.523455230000000, 0.214233450000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.279590070000000, 0.523455230000000, 0.285766550000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.285766550000000, 0.220409930000000, 0.023455230000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.279590070000000, 0.976544770000000, 0.785766550000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.523455230000000, 0.214233450000000, 0.779590070000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.214233450000000, 0.720409930000000, 0.023455230000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.720409930000000, 0.476544770000000, 0.714233450000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.714233450000000, 0.779590070000000, 0.976544770000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.214233450000000, 0.779590070000000, 0.523455230000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.720409930000000, 0.023455230000000, 0.214233450000000 ] mass: 200.590000 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.829247790000000, 0.170752210000000, 0.670752210000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.783305720000000, 0.716694280000000, 0.283305720000000 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.829247790000000, 0.329247790000000, 0.170752210000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.170752210000000, 0.670752210000000, 0.829247790000000 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.329247790000000, 0.170752210000000, 0.829247790000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.329247790000000, 0.329247790000000, 0.329247790000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.216694280000000, 0.283305720000000, 0.716694280000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.716694280000000, 0.216694280000000, 0.283305720000000 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.170752210000000, 0.829247790000000, 0.329247790000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.670752210000000, 0.829247790000000, 0.170752210000000 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.783305720000000, 0.783305720000000, 0.783305720000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.216694280000000, 0.216694280000000, 0.216694280000000 ] mass: 74.921600 reduced_to: 40 - symbol: As # 41 coordinates: [ 0.283305720000000, 0.783305720000000, 0.716694280000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.716694280000000, 0.283305720000000, 0.783305720000000 ] mass: 74.921600 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.670752210000000, 0.670752210000000, 0.670752210000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.283305720000000, 0.716694280000000, 0.216694280000000 ] mass: 74.921600 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.032360300000000, 0.219261740000000, 0.961657400000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.780738260000000, 0.461657400000000, 0.467639700000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.967639700000000, 0.780738260000000, 0.038342600000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.532360300000000, 0.280738260000000, 0.038342600000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.967639700000000, 0.719261740000000, 0.538342600000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.280738260000000, 0.461657400000000, 0.032360300000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.038342600000000, 0.532360300000000, 0.280738260000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.461657400000000, 0.032360300000000, 0.280738260000000 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 53 coordinates: [ 0.780738260000000, 0.038342600000000, 0.967639700000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.538342600000000, 0.532360300000000, 0.219261740000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.719261740000000, 0.961657400000000, 0.467639700000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.219261740000000, 0.961657400000000, 0.032360300000000 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.461657400000000, 0.467639700000000, 0.780738260000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.280738260000000, 0.038342600000000, 0.532360300000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.961657400000000, 0.032360300000000, 0.219261740000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.032360300000000, 0.280738260000000, 0.461657400000000 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.538342600000000, 0.967639700000000, 0.719261740000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.719261740000000, 0.538342600000000, 0.967639700000000 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.219261740000000, 0.538342600000000, 0.532360300000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.532360300000000, 0.219261740000000, 0.538342600000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.961657400000000, 0.467639700000000, 0.719261740000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.038342600000000, 0.967639700000000, 0.780738260000000 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.467639700000000, 0.780738260000000, 0.461657400000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.467639700000000, 0.719261740000000, 0.961657400000000 ] mass: 79.904000 reduced_to: 68supercell: lattice: - [ 12.392427650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.392427650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.392427650000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.714233450000000, 0.720409930000000, 0.476544770000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.220409930000000, 0.023455230000000, 0.285766550000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.976544770000000, 0.714233450000000, 0.779590070000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.785766550000000, 0.279590070000000, 0.976544770000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.523455230000000, 0.285766550000000, 0.279590070000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.779590070000000, 0.976544770000000, 0.714233450000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.023455230000000, 0.214233450000000, 0.720409930000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.476544770000000, 0.785766550000000, 0.220409930000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.220409930000000, 0.476544770000000, 0.785766550000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.476544770000000, 0.714233450000000, 0.720409930000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.785766550000000, 0.220409930000000, 0.476544770000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.285766550000000, 0.279590070000000, 0.523455230000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.023455230000000, 0.285766550000000, 0.220409930000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.976544770000000, 0.785766550000000, 0.279590070000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.779590070000000, 0.523455230000000, 0.214233450000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.279590070000000, 0.523455230000000, 0.285766550000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.285766550000000, 0.220409930000000, 0.023455230000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.279590070000000, 0.976544770000000, 0.785766550000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.523455230000000, 0.214233450000000, 0.779590070000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.214233450000000, 0.720409930000000, 0.023455230000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.720409930000000, 0.476544770000000, 0.714233450000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.714233450000000, 0.779590070000000, 0.976544770000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.214233450000000, 0.779590070000000, 0.523455230000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.720409930000000, 0.023455230000000, 0.214233450000000 ] mass: 200.590000 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.829247790000000, 0.170752210000000, 0.670752210000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.783305720000000, 0.716694280000000, 0.283305720000000 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.829247790000000, 0.329247790000000, 0.170752210000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.170752210000000, 0.670752210000000, 0.829247790000000 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.329247790000000, 0.170752210000000, 0.829247790000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.329247790000000, 0.329247790000000, 0.329247790000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.216694280000000, 0.283305720000000, 0.716694280000000 ] mass: 74.921600 reduced_to: 35 - 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