# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a64659cc-3d9e-4b68-8c6a-a2a0d308f166/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 Al2BiSe4 / P4/nnc (126) / materials id 571623](https://mdr.nims.go.jp/datasets/77a5944b-d20a-466c-bc8d-a95a8d4c0647) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nnc" number: 126 Hall_symbol: "P 4 2 -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.731688460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.731688460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.426058449999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873573650000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.626426350000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.373573650000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126426350000000 ] mass: 208.980400 - symbol: Se # 13 coordinates: [ 0.338211150000000, 0.175658190000000, 0.875291010000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.324341810000000, 0.161788850000000, 0.375291010000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.838211150000000, 0.324341810000000, 0.375291010000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.661788850000000, 0.824341810000000, 0.875291010000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.324341810000000, 0.838211150000000, 0.624708990000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.175658190000000, 0.338211150000000, 0.124708990000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.338211150000000, 0.824341810000000, 0.124708990000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.824341810000000, 0.338211150000000, 0.875291010000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.824341810000000, 0.661788850000000, 0.124708990000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.675658190000000, 0.161788850000000, 0.624708990000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.175658190000000, 0.661788850000000, 0.875291010000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.675658190000000, 0.838211150000000, 0.375291010000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.161788850000000, 0.675658190000000, 0.375291010000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.838211150000000, 0.675658190000000, 0.624708990000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.161788850000000, 0.324341810000000, 0.624708990000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.661788850000000, 0.175658190000000, 0.124708990000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.129337854877821, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129337854877821, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080476041861850 ] # c*unit_cell: lattice: - [ 7.731688460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.731688460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.426058449999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873573650000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.626426350000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.373573650000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126426350000000 ] mass: 208.980400 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.338211150000000, 0.175658190000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.324341810000000, 0.161788850000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.838211150000000, 0.324341810000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.661788850000000, 0.824341810000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.324341810000000, 0.838211150000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.175658190000000, 0.338211150000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.338211150000000, 0.824341810000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.824341810000000, 0.338211150000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.824341810000000, 0.661788850000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.675658190000000, 0.161788850000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.175658190000000, 0.661788850000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.675658190000000, 0.838211150000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.161788850000000, 0.675658190000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.838211150000000, 0.675658190000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.161788850000000, 0.324341810000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.661788850000000, 0.175658190000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 15.463376920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.463376920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.426058449999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873573650000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.873573650000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.873573650000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.873573650000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.626426350000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.626426350000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.626426350000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.626426350000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.373573650000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.373573650000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.373573650000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.373573650000000 ] mass: 208.980400 reduced_to: 41 - symbol: Bi # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126426350000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.126426350000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.126426350000000 ] mass: 208.980400 reduced_to: 45 - symbol: Bi # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.126426350000000 ] mass: 208.980400 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.169105575000000, 0.087829095000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.669105575000000, 0.087829095000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.169105575000000, 0.587829095000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.669105575000000, 0.587829095000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.162170905000000, 0.080894425000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.662170905000000, 0.080894425000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.162170905000000, 0.580894425000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.662170905000000, 0.580894425000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.419105575000000, 0.162170905000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.919105575000000, 0.162170905000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.419105575000000, 0.662170905000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.919105575000000, 0.662170905000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.330894425000000, 0.412170905000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.830894425000000, 0.412170905000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.330894425000000, 0.912170905000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.830894425000000, 0.912170905000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.162170905000000, 0.419105575000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.662170905000000, 0.419105575000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.162170905000000, 0.919105575000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.662170905000000, 0.919105575000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.087829095000000, 0.169105575000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.587829095000000, 0.169105575000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.087829095000000, 0.669105575000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.587829095000000, 0.669105575000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.169105575000000, 0.412170905000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.669105575000000, 0.412170905000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.169105575000000, 0.912170905000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.669105575000000, 0.912170905000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.412170905000000, 0.169105575000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.912170905000000, 0.169105575000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.412170905000000, 0.669105575000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.912170905000000, 0.669105575000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.412170905000000, 0.330894425000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.912170905000000, 0.330894425000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.412170905000000, 0.830894425000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.912170905000000, 0.830894425000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.337829095000000, 0.080894425000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.837829095000000, 0.080894425000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.337829095000000, 0.580894425000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.837829095000000, 0.580894425000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.087829095000000, 0.330894425000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.587829095000000, 0.330894425000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.087829095000000, 0.830894425000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.587829095000000, 0.830894425000000, 0.875291010000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.337829095000000, 0.419105575000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.837829095000000, 0.419105575000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.337829095000000, 0.919105575000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.837829095000000, 0.919105575000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.080894425000000, 0.337829095000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.580894425000000, 0.337829095000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.080894425000000, 0.837829095000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.580894425000000, 0.837829095000000, 0.375291010000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.419105575000000, 0.337829095000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.919105575000000, 0.337829095000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.419105575000000, 0.837829095000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.919105575000000, 0.837829095000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.080894425000000, 0.162170905000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.580894425000000, 0.162170905000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.080894425000000, 0.662170905000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.580894425000000, 0.662170905000000, 0.624708990000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.330894425000000, 0.087829095000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.830894425000000, 0.087829095000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.330894425000000, 0.587829095000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.830894425000000, 0.587829095000000, 0.124708990000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Al) - [ 2.207092290000000, -1.186323880000000, 0.000000000000000 ] - [ 1.186323880000000, 2.207092290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.363112240000000 ]- # 2 (Al) - [ 1.091761850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.281543090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.053843520000000 ]- # 3 (Al) - [ 2.207092290000000, 1.186323880000000, 0.000000000000000 ] - [ -1.186323880000000, 2.207092290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.363112240000000 ]- # 4 (Al) - [ 1.091761850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.281543090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.053843520000000 ]- # 5 (Al) - [ 2.207092290000000, 1.186323880000000, 0.000000000000000 ] - [ -1.186323880000000, 2.207092290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.363112240000000 ]- # 6 (Al) - [ 2.207092290000000, -1.186323880000000, 0.000000000000000 ] - [ 1.186323880000000, 2.207092290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.363112240000000 ]- # 7 (Al) - [ 3.281543090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.091761850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.053843520000000 ]- # 8 (Al) - [ 3.281543090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.091761850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.053843520000000 ]- # 9 (Bi) - [ 4.642955060000000, 0.915850510000000, 0.000000000000000 ] - [ -0.915850510000000, 4.642955060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.726470650000000 ]- # 10 (Bi) - [ 4.642955060000000, 0.915850510000000, 0.000000000000000 ] - [ -0.915850510000000, 4.642955060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.726470650000000 ]- # 11 (Bi) - [ 4.642955060000000, -0.915850510000000, 0.000000000000000 ] - [ 0.915850510000000, 4.642955060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.726470650000000 ]- # 12 (Bi) - [ 4.642955060000000, -0.915850510000000, 0.000000000000000 ] - [ 0.915850510000000, 4.642955060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.726470650000000 ]- # 13 (Se) - [ -3.395171650000000, 0.387240460000000, 0.041960020000000 ] - [ -0.112384850000000, -1.123178260000000, 0.039620360000000 ] - [ 0.135851970000000, 0.027682870000000, -1.785856600000000 ]- # 14 (Se) - [ -1.123178260000000, -0.112384850000000, -0.039620360000000 ] - [ 0.387240460000000, -3.395171650000000, -0.041960020000000 ] - [ -0.027682870000000, -0.135851970000000, -1.785856600000000 ]- # 15 (Se) - [ -3.395171650000000, -0.387240460000000, 0.041960020000000 ] - [ 0.112384850000000, -1.123178260000000, -0.039620360000000 ] - [ 0.135851970000000, -0.027682870000000, -1.785856600000000 ]- # 16 (Se) - [ -3.395171650000000, 0.387240460000000, -0.041960020000000 ] - [ -0.112384850000000, -1.123178260000000, -0.039620360000000 ] - [ -0.135851970000000, -0.027682870000000, -1.785856600000000 ]- # 17 (Se) - [ -1.123178260000000, 0.112384850000000, 0.039620360000000 ] - [ -0.387240460000000, -3.395171650000000, -0.041960020000000 ] - [ 0.027682870000000, -0.135851970000000, -1.785856600000000 ]- # 18 (Se) - [ -1.123178260000000, -0.112384850000000, -0.039620360000000 ] - [ 0.387240460000000, -3.395171650000000, -0.041960020000000 ] - [ -0.027682870000000, -0.135851970000000, -1.785856600000000 ]- # 19 (Se) - [ -3.395171650000000, -0.387240460000000, -0.041960020000000 ] - [ 0.112384850000000, -1.123178260000000, 0.039620360000000 ] - [ -0.135851970000000, 0.027682870000000, -1.785856600000000 ]- # 20 (Se) - [ -1.123178260000000, 0.112384850000000, -0.039620360000000 ] - [ -0.387240460000000, -3.395171650000000, 0.041960020000000 ] - [ -0.027682870000000, 0.135851970000000, -1.785856600000000 ]- # 21 (Se) - [ -1.123178260000000, -0.112384850000000, 0.039620360000000 ] - [ 0.387240460000000, -3.395171650000000, 0.041960020000000 ] - [ 0.027682870000000, 0.135851970000000, -1.785856600000000 ]- # 22 (Se) - [ -1.123178260000000, 0.112384850000000, -0.039620360000000 ] - [ -0.387240460000000, -3.395171650000000, 0.041960020000000 ] - [ -0.027682870000000, 0.135851970000000, -1.785856600000000 ]- # 23 (Se) - [ -1.123178260000000, 0.112384850000000, 0.039620360000000 ] - [ -0.387240460000000, -3.395171650000000, -0.041960020000000 ] - [ 0.027682870000000, -0.135851970000000, -1.785856600000000 ]- # 24 (Se) - [ -1.123178260000000, -0.112384850000000, 0.039620360000000 ] - [ 0.387240460000000, -3.395171650000000, 0.041960020000000 ] - [ 0.027682870000000, 0.135851970000000, -1.785856600000000 ]- # 25 (Se) - [ -3.395171650000000, -0.387240460000000, -0.041960020000000 ] - [ 0.112384850000000, -1.123178260000000, 0.039620360000000 ] - [ -0.135851970000000, 0.027682870000000, -1.785856600000000 ]- # 26 (Se) - [ -3.395171650000000, 0.387240460000000, -0.041960020000000 ] - [ -0.112384850000000, -1.123178260000000, -0.039620360000000 ] - [ -0.135851970000000, -0.027682870000000, -1.785856600000000 ]- # 27 (Se) - [ -3.395171650000000, 0.387240460000000, 0.041960020000000 ] - [ -0.112384850000000, -1.123178260000000, 0.039620360000000 ] - [ 0.135851970000000, 0.027682870000000, -1.785856600000000 ]- # 28 (Se) - [ -3.395171650000000, -0.387240460000000, 0.041960020000000 ] - [ 0.112384850000000, -1.123178260000000, -0.039620360000000 ] - [ 0.135851970000000, -0.027682870000000, -1.785856600000000 ]dielectric_constant: - [ 8.519379969999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.519379969999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.463740630000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0868993800000000, -0.0000008000000000, -0.0000862900000000 ] - 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