# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a61bf35-7459-4e78-9f7f-a3547db9158e/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 Ba4SiAs4 / P-43n (218) / materials id 14001](https://mdr.nims.go.jp/datasets/8fff27d5-a0e7-4e65-b734-1ba204e64f22) ## 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: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.265344580000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.265344580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.265344580000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: As # 9 coordinates: [ 0.603620200000000, 0.848511350000000, 0.111795150000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.651488650000000, 0.103620200000000, 0.388204850000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.896379800000000, 0.611795150000000, 0.651488650000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.103620200000000, 0.611795150000000, 0.348511350000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.611795150000000, 0.651488650000000, 0.896379800000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.388204850000000, 0.348511350000000, 0.896379800000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.848511350000000, 0.888204850000000, 0.396379800000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.848511350000000, 0.111795150000000, 0.603620200000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.151488650000000, 0.888204850000000, 0.603620200000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.395648870000000, 0.395648870000000, 0.395648870000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.603620200000000, 0.151488650000000, 0.888204850000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.651488650000000, 0.896379800000000, 0.611795150000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.888204850000000, 0.396379800000000, 0.848511350000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.396379800000000, 0.848511350000000, 0.888204850000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.888204850000000, 0.603620200000000, 0.151488650000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.111795150000000, 0.396379800000000, 0.151488650000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.396379800000000, 0.151488650000000, 0.111795150000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.388204850000000, 0.651488650000000, 0.103620200000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.611795150000000, 0.348511350000000, 0.103620200000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.896379800000000, 0.388204850000000, 0.348511350000000 ] mass: 74.921600 - symbol: As # 29 coordinates: [ 0.103620200000000, 0.388204850000000, 0.651488650000000 ] mass: 74.921600 - symbol: As # 30 coordinates: [ 0.348511350000000, 0.103620200000000, 0.611795150000000 ] mass: 74.921600 - symbol: As # 31 coordinates: [ 0.348511350000000, 0.896379800000000, 0.388204850000000 ] mass: 74.921600 - symbol: As # 32 coordinates: [ 0.151488650000000, 0.111795150000000, 0.396379800000000 ] mass: 74.921600 - symbol: As # 33 coordinates: [ 0.104351130000000, 0.895648870000000, 0.104351130000000 ] mass: 74.921600 - symbol: As # 34 coordinates: [ 0.104351130000000, 0.104351130000000, 0.895648870000000 ] mass: 74.921600 - symbol: As # 35 coordinates: [ 0.895648870000000, 0.104351130000000, 0.104351130000000 ] mass: 74.921600 - symbol: As # 36 coordinates: [ 0.604351130000000, 0.604351130000000, 0.395648870000000 ] mass: 74.921600 - symbol: As # 37 coordinates: [ 0.395648870000000, 0.604351130000000, 0.604351130000000 ] mass: 74.921600 - symbol: As # 38 coordinates: [ 0.604351130000000, 0.395648870000000, 0.604351130000000 ] mass: 74.921600 - symbol: As # 39 coordinates: [ 0.895648870000000, 0.895648870000000, 0.895648870000000 ] mass: 74.921600 - symbol: As # 40 coordinates: [ 0.111795150000000, 0.603620200000000, 0.848511350000000 ] mass: 74.921600 - symbol: Ba # 41 coordinates: [ 0.144749670000000, 0.144749670000000, 0.144749670000000 ] mass: 137.327000 - symbol: Ba # 42 coordinates: [ 0.355250330000000, 0.644749670000000, 0.355250330000000 ] mass: 137.327000 - symbol: Ba # 43 coordinates: [ 0.644749670000000, 0.355250330000000, 0.355250330000000 ] mass: 137.327000 - symbol: Ba # 44 coordinates: [ 0.355250330000000, 0.355250330000000, 0.644749670000000 ] mass: 137.327000 - symbol: Ba # 45 coordinates: [ 0.144749670000000, 0.855250330000000, 0.855250330000000 ] mass: 137.327000 - symbol: Ba # 46 coordinates: [ 0.855250330000000, 0.855250330000000, 0.144749670000000 ] mass: 137.327000 - symbol: Ba # 47 coordinates: [ 0.855250330000000, 0.144749670000000, 0.855250330000000 ] mass: 137.327000 - symbol: Ba # 48 coordinates: [ 0.644749670000000, 0.644749670000000, 0.644749670000000 ] mass: 137.327000 - symbol: Ba # 49 coordinates: [ 0.904788880000000, 0.867656700000000, 0.644721260000000 ] mass: 137.327000 - symbol: Ba # 50 coordinates: [ 0.904788880000000, 0.132343300000000, 0.355278740000000 ] mass: 137.327000 - symbol: Ba # 51 coordinates: [ 0.867656700000000, 0.644721260000000, 0.904788880000000 ] mass: 137.327000 - symbol: Ba # 52 coordinates: [ 0.132343300000000, 0.644721260000000, 0.095211120000000 ] mass: 137.327000 - symbol: Ba # 53 coordinates: [ 0.644721260000000, 0.904788880000000, 0.867656700000000 ] mass: 137.327000 - symbol: Ba # 54 coordinates: [ 0.355278740000000, 0.095211120000000, 0.867656700000000 ] mass: 137.327000 - symbol: Ba # 55 coordinates: [ 0.595211120000000, 0.855278740000000, 0.367656700000000 ] mass: 137.327000 - symbol: Ba # 56 coordinates: [ 0.595211120000000, 0.144721260000000, 0.632343300000000 ] mass: 137.327000 - symbol: Ba # 57 coordinates: [ 0.404788880000000, 0.855278740000000, 0.632343300000000 ] mass: 137.327000 - symbol: Ba # 58 coordinates: [ 0.144721260000000, 0.632343300000000, 0.595211120000000 ] mass: 137.327000 - symbol: Ba # 59 coordinates: [ 0.632343300000000, 0.404788880000000, 0.855278740000000 ] mass: 137.327000 - symbol: Ba # 60 coordinates: [ 0.632343300000000, 0.595211120000000, 0.144721260000000 ] mass: 137.327000 - symbol: Ba # 61 coordinates: [ 0.855278740000000, 0.367656700000000, 0.595211120000000 ] mass: 137.327000 - symbol: Ba # 62 coordinates: [ 0.367656700000000, 0.595211120000000, 0.855278740000000 ] mass: 137.327000 - symbol: Ba # 63 coordinates: [ 0.855278740000000, 0.632343300000000, 0.404788880000000 ] mass: 137.327000 - symbol: Ba # 64 coordinates: [ 0.144721260000000, 0.367656700000000, 0.404788880000000 ] mass: 137.327000 - symbol: Ba # 65 coordinates: [ 0.367656700000000, 0.404788880000000, 0.144721260000000 ] mass: 137.327000 - symbol: Ba # 66 coordinates: [ 0.355278740000000, 0.904788880000000, 0.132343300000000 ] mass: 137.327000 - symbol: Ba # 67 coordinates: [ 0.644721260000000, 0.095211120000000, 0.132343300000000 ] mass: 137.327000 - symbol: Ba # 68 coordinates: [ 0.867656700000000, 0.355278740000000, 0.095211120000000 ] mass: 137.327000 - symbol: Ba # 69 coordinates: [ 0.132343300000000, 0.355278740000000, 0.904788880000000 ] mass: 137.327000 - symbol: Ba # 70 coordinates: [ 0.095211120000000, 0.132343300000000, 0.644721260000000 ] mass: 137.327000 - symbol: Ba # 71 coordinates: [ 0.095211120000000, 0.867656700000000, 0.355278740000000 ] mass: 137.327000 - symbol: Ba # 72 coordinates: [ 0.404788880000000, 0.144721260000000, 0.367656700000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.075384396837131, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.075384396837131, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075384396837131 ] # c*unit_cell: lattice: - [ 13.265344580000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.265344580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.265344580000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.603620200000000, 0.848511350000000, 0.111795150000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.651488650000000, 0.103620200000000, 0.388204850000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.896379800000000, 0.611795150000000, 0.651488650000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.103620200000000, 0.611795150000000, 0.348511350000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.611795150000000, 0.651488650000000, 0.896379800000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.388204850000000, 0.348511350000000, 0.896379800000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.848511350000000, 0.888204850000000, 0.396379800000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.848511350000000, 0.111795150000000, 0.603620200000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.151488650000000, 0.888204850000000, 0.603620200000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.395648870000000, 0.395648870000000, 0.395648870000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.603620200000000, 0.151488650000000, 0.888204850000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.651488650000000, 0.896379800000000, 0.611795150000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.888204850000000, 0.396379800000000, 0.848511350000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.396379800000000, 0.848511350000000, 0.888204850000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.888204850000000, 0.603620200000000, 0.151488650000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.111795150000000, 0.396379800000000, 0.151488650000000 ] mass: 74.921600 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.396379800000000, 0.151488650000000, 0.111795150000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.388204850000000, 0.651488650000000, 0.103620200000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.611795150000000, 0.348511350000000, 0.103620200000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.896379800000000, 0.388204850000000, 0.348511350000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.103620200000000, 0.388204850000000, 0.651488650000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.348511350000000, 0.103620200000000, 0.611795150000000 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.348511350000000, 0.896379800000000, 0.388204850000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.151488650000000, 0.111795150000000, 0.396379800000000 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.104351130000000, 0.895648870000000, 0.104351130000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.104351130000000, 0.104351130000000, 0.895648870000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.895648870000000, 0.104351130000000, 0.104351130000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.604351130000000, 0.604351130000000, 0.395648870000000 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.395648870000000, 0.604351130000000, 0.604351130000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.604351130000000, 0.395648870000000, 0.604351130000000 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.895648870000000, 0.895648870000000, 0.895648870000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.111795150000000, 0.603620200000000, 0.848511350000000 ] mass: 74.921600 reduced_to: 40 - symbol: Ba # 41 coordinates: [ 0.144749670000000, 0.144749670000000, 0.144749670000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.355250330000000, 0.644749670000000, 0.355250330000000 ] mass: 137.327000 reduced_to: 42 - symbol: Ba # 43 coordinates: [ 0.644749670000000, 0.355250330000000, 0.355250330000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.355250330000000, 0.355250330000000, 0.644749670000000 ] mass: 137.327000 reduced_to: 44 - symbol: Ba # 45 coordinates: [ 0.144749670000000, 0.855250330000000, 0.855250330000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.855250330000000, 0.855250330000000, 0.144749670000000 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.855250330000000, 0.144749670000000, 0.855250330000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.644749670000000, 0.644749670000000, 0.644749670000000 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.904788880000000, 0.867656700000000, 0.644721260000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.904788880000000, 0.132343300000000, 0.355278740000000 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.867656700000000, 0.644721260000000, 0.904788880000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.132343300000000, 0.644721260000000, 0.095211120000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.644721260000000, 0.904788880000000, 0.867656700000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.355278740000000, 0.095211120000000, 0.867656700000000 ] mass: 137.327000 reduced_to: 54 - symbol: Ba # 55 coordinates: [ 0.595211120000000, 0.855278740000000, 0.367656700000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.595211120000000, 0.144721260000000, 0.632343300000000 ] mass: 137.327000 reduced_to: 56 - symbol: Ba # 57 coordinates: [ 0.404788880000000, 0.855278740000000, 0.632343300000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.144721260000000, 0.632343300000000, 0.595211120000000 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.632343300000000, 0.404788880000000, 0.855278740000000 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 60 coordinates: [ 0.632343300000000, 0.595211120000000, 0.144721260000000 ] mass: 137.327000 reduced_to: 60 - symbol: Ba # 61 coordinates: [ 0.855278740000000, 0.367656700000000, 0.595211120000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.367656700000000, 0.595211120000000, 0.855278740000000 ] mass: 137.327000 reduced_to: 62 - symbol: Ba # 63 coordinates: [ 0.855278740000000, 0.632343300000000, 0.404788880000000 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 64 coordinates: [ 0.144721260000000, 0.367656700000000, 0.404788880000000 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 65 coordinates: [ 0.367656700000000, 0.404788880000000, 0.144721260000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.355278740000000, 0.904788880000000, 0.132343300000000 ] mass: 137.327000 reduced_to: 66 - symbol: Ba # 67 coordinates: [ 0.644721260000000, 0.095211120000000, 0.132343300000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.867656700000000, 0.355278740000000, 0.095211120000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.132343300000000, 0.355278740000000, 0.904788880000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.095211120000000, 0.132343300000000, 0.644721260000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.095211120000000, 0.867656700000000, 0.355278740000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.404788880000000, 0.144721260000000, 0.367656700000000 ] mass: 137.327000 reduced_to: 72supercell: lattice: - [ 13.265344580000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.265344580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.265344580000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.603620200000000, 0.848511350000000, 0.111795150000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.651488650000000, 0.103620200000000, 0.388204850000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.896379800000000, 0.611795150000000, 0.651488650000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.103620200000000, 0.611795150000000, 0.348511350000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.611795150000000, 0.651488650000000, 0.896379800000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.388204850000000, 0.348511350000000, 0.896379800000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.848511350000000, 0.888204850000000, 0.396379800000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.848511350000000, 0.111795150000000, 0.603620200000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.151488650000000, 0.888204850000000, 0.603620200000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.395648870000000, 0.395648870000000, 0.395648870000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.603620200000000, 0.151488650000000, 0.888204850000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.651488650000000, 0.896379800000000, 0.611795150000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.888204850000000, 0.396379800000000, 0.848511350000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.396379800000000, 0.848511350000000, 0.888204850000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.888204850000000, 0.603620200000000, 0.151488650000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.111795150000000, 0.396379800000000, 0.151488650000000 ] mass: 74.921600 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.396379800000000, 0.151488650000000, 0.111795150000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.388204850000000, 0.651488650000000, 0.103620200000000 ] mass: 74.921600 reduced_to: 26 - 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