# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3753cb52-9e3a-4da4-9a83-8990bd83b765/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 AgSe3I / Pmna (53) / materials id 569052](https://mdr.nims.go.jp/datasets/3414ea1c-e4d4-444f-bf38-3b99555d6be8) ## 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: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.747770720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.682153699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.026468810000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.750000000000000, 0.191446750000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.250000000000000, 0.808553250000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.750000000000000, 0.808553250000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.250000000000000, 0.191446750000000, 0.750000000000000 ] mass: 107.868200 - symbol: Se # 5 coordinates: [ 0.620770470000000, 0.870693630000000, 0.869507140000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.879229530000000, 0.129306370000000, 0.369507140000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.103358150000000, 0.771592950000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.120770470000000, 0.129306370000000, 0.369507140000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.896641850000000, 0.228407050000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.620770470000000, 0.129306370000000, 0.130492860000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.379229530000000, 0.870693630000000, 0.869507140000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.103358150000000, 0.728407050000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.896641850000000, 0.271592950000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.379229530000000, 0.129306370000000, 0.130492860000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.120770470000000, 0.870693630000000, 0.630492860000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.879229530000000, 0.870693630000000, 0.630492860000000 ] mass: 78.960000 - symbol: I # 17 coordinates: [ 0.161688830000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.338311170000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.661688830000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.838311170000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.067806858337163, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.213576927216208, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.124587788686617 ] # c*unit_cell: lattice: - [ 14.747770720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.682153700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.026468810000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.750000000000000, 0.191446750000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.250000000000000, 0.808553250000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.750000000000000, 0.808553250000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.250000000000000, 0.191446750000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.620770470000000, 0.870693630000000, 0.869507140000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.879229530000000, 0.129306370000000, 0.369507140000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.103358150000000, 0.771592950000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.120770470000000, 0.129306370000000, 0.369507140000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.896641850000000, 0.228407050000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.620770470000000, 0.129306370000000, 0.130492860000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.379229530000000, 0.870693630000000, 0.869507140000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.103358150000000, 0.728407050000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.896641850000000, 0.271592950000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.379229530000000, 0.129306370000000, 0.130492860000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.120770470000000, 0.870693630000000, 0.630492860000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.879229530000000, 0.870693630000000, 0.630492860000000 ] mass: 78.960000 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.161688830000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.338311170000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.661688830000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.838311170000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 14.747770720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.046461099999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.052937620000002 ] # c points: - symbol: Ag # 1 coordinates: [ 0.750000000000000, 0.063815583333333, 0.375000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.397148916666667, 0.375000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.750000000000000, 0.730482250000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.063815583333333, 0.875000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.750000000000000, 0.397148916666667, 0.875000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.750000000000000, 0.730482250000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.250000000000000, 0.269517750000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.250000000000000, 0.602851083333333, 0.125000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.250000000000000, 0.936184416666667, 0.125000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 10 coordinates: [ 0.250000000000000, 0.269517750000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 11 coordinates: [ 0.250000000000000, 0.602851083333333, 0.625000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 12 coordinates: [ 0.250000000000000, 0.936184416666667, 0.625000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 13 coordinates: [ 0.750000000000000, 0.269517750000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.750000000000000, 0.602851083333333, 0.125000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.750000000000000, 0.936184416666667, 0.125000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.750000000000000, 0.269517750000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.750000000000000, 0.602851083333333, 0.625000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.750000000000000, 0.936184416666667, 0.625000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.250000000000000, 0.063815583333333, 0.375000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.250000000000000, 0.397148916666667, 0.375000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.250000000000000, 0.730482250000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.250000000000000, 0.063815583333333, 0.875000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 23 coordinates: [ 0.250000000000000, 0.397148916666667, 0.875000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.250000000000000, 0.730482250000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.620770470000000, 0.290231210000000, 0.434753570000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.620770470000000, 0.623564543333333, 0.434753570000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.620770470000000, 0.956897876666667, 0.434753570000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.620770470000000, 0.290231210000000, 0.934753570000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.620770470000000, 0.623564543333333, 0.934753570000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.620770470000000, 0.956897876666667, 0.934753570000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.879229530000000, 0.043102123333333, 0.184753570000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.879229530000000, 0.376435456666667, 0.184753570000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.879229530000000, 0.709768790000000, 0.184753570000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.879229530000000, 0.043102123333333, 0.684753570000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.879229530000000, 0.376435456666667, 0.684753570000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.879229530000000, 0.709768790000000, 0.684753570000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.034452716666667, 0.385796475000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.000000000000000, 0.367786050000000, 0.385796475000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.000000000000000, 0.701119383333333, 0.385796475000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.034452716666667, 0.885796475000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.000000000000000, 0.367786050000000, 0.885796475000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.000000000000000, 0.701119383333333, 0.885796475000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.120770470000000, 0.043102123333333, 0.184753570000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.120770470000000, 0.376435456666667, 0.184753570000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.120770470000000, 0.709768790000000, 0.184753570000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.120770470000000, 0.043102123333333, 0.684753570000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.120770470000000, 0.376435456666667, 0.684753570000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.120770470000000, 0.709768790000000, 0.684753570000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.298880616666667, 0.114203525000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.000000000000000, 0.632213950000000, 0.114203525000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.000000000000000, 0.965547283333333, 0.114203525000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.298880616666667, 0.614203525000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.000000000000000, 0.632213950000000, 0.614203525000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.000000000000000, 0.965547283333333, 0.614203525000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.620770470000000, 0.043102123333333, 0.065246430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.620770470000000, 0.376435456666667, 0.065246430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.620770470000000, 0.709768790000000, 0.065246430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.620770470000000, 0.043102123333333, 0.565246430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.620770470000000, 0.376435456666667, 0.565246430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.620770470000000, 0.709768790000000, 0.565246430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.379229530000000, 0.290231210000000, 0.434753570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.379229530000000, 0.623564543333333, 0.434753570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.379229530000000, 0.956897876666667, 0.434753570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.379229530000000, 0.290231210000000, 0.934753570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.379229530000000, 0.623564543333333, 0.934753570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.379229530000000, 0.956897876666667, 0.934753570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.500000000000000, 0.034452716666667, 0.364203525000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.500000000000000, 0.367786050000000, 0.364203525000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.500000000000000, 0.701119383333333, 0.364203525000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.500000000000000, 0.034452716666667, 0.864203525000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.367786050000000, 0.864203525000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.500000000000000, 0.701119383333333, 0.864203525000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.500000000000000, 0.298880616666667, 0.135796475000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.632213950000000, 0.135796475000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.500000000000000, 0.965547283333333, 0.135796475000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.500000000000000, 0.298880616666667, 0.635796475000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.500000000000000, 0.632213950000000, 0.635796475000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.500000000000000, 0.965547283333333, 0.635796475000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.379229530000000, 0.043102123333333, 0.065246430000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.379229530000000, 0.376435456666667, 0.065246430000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.379229530000000, 0.709768790000000, 0.065246430000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.379229530000000, 0.043102123333333, 0.565246430000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.379229530000000, 0.376435456666667, 0.565246430000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.379229530000000, 0.709768790000000, 0.565246430000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.120770470000000, 0.290231210000000, 0.315246430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.120770470000000, 0.623564543333333, 0.315246430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.120770470000000, 0.956897876666667, 0.315246430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.120770470000000, 0.290231210000000, 0.815246430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.120770470000000, 0.623564543333333, 0.815246430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.120770470000000, 0.956897876666667, 0.815246430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.879229530000000, 0.290231210000000, 0.315246430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.879229530000000, 0.623564543333333, 0.315246430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.879229530000000, 0.956897876666667, 0.315246430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.879229530000000, 0.290231210000000, 0.815246430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.879229530000000, 0.623564543333333, 0.815246430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.879229530000000, 0.956897876666667, 0.815246430000000 ] mass: 78.960000 reduced_to: 91 - symbol: I # 97 coordinates: [ 0.161688830000000, 0.166666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.161688830000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.161688830000000, 0.833333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.161688830000000, 0.166666666666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.161688830000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.161688830000000, 0.833333333333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.338311170000000, 0.166666666666667, 0.250000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 104 coordinates: [ 0.338311170000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 105 coordinates: [ 0.338311170000000, 0.833333333333333, 0.250000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 106 coordinates: [ 0.338311170000000, 0.166666666666667, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 107 coordinates: [ 0.338311170000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 108 coordinates: [ 0.338311170000000, 0.833333333333333, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 109 coordinates: [ 0.661688830000000, 0.166666666666667, 0.250000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.661688830000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.661688830000000, 0.833333333333333, 0.250000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.661688830000000, 0.166666666666667, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.661688830000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.661688830000000, 0.833333333333333, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.838311170000000, 0.166666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 116 coordinates: [ 0.838311170000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 117 coordinates: [ 0.838311170000000, 0.833333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 118 coordinates: [ 0.838311170000000, 0.166666666666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 119 coordinates: [ 0.838311170000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 120 coordinates: [ 0.838311170000000, 0.833333333333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 115born_effective_charge:- # 1 (Ag) - [ 1.070099880000000, 0.000000000000000, 0.335010210000000 ] - [ 0.000000000000000, 0.782370950000000, 0.000000000000000 ] - [ 0.133961060000000, 0.000000000000000, 1.283870010000000 ]- # 2 (Ag) - [ 1.070099880000000, 0.000000000000000, 0.335010210000000 ] - [ 0.000000000000000, 0.782370950000000, 0.000000000000000 ] - [ 0.133961060000000, 0.000000000000000, 1.283870010000000 ]- # 3 (Ag) - [ 1.070099880000000, 0.000000000000000, -0.335010210000000 ] - [ 0.000000000000000, 0.782370950000000, 0.000000000000000 ] - [ -0.133961060000000, 0.000000000000000, 1.283870010000000 ]- # 4 (Ag) - [ 1.070099880000000, 0.000000000000000, -0.335010210000000 ] - [ 0.000000000000000, 0.782370950000000, 0.000000000000000 ] - [ -0.133961060000000, 0.000000000000000, 1.283870010000000 ]- # 5 (Se) - [ -0.083569180000000, -0.352505790000000, 0.195420250000000 ] - [ -0.423601290000000, 0.163139710000000, 0.422856220000000 ] - [ 0.167864740000000, 0.514043900000000, 0.769893450000000 ]- # 6 (Se) - [ -0.083569180000000, -0.352505790000000, -0.195420250000000 ] - [ -0.423601290000000, 0.163139710000000, -0.422856220000000 ] - [ -0.167864740000000, -0.514043900000000, 0.769893450000000 ]- # 7 (Se) - [ 0.786512640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.305673360000000, 0.499813110000000 ] - [ 0.000000000000000, 0.370172920000000, 0.138827930000000 ]- # 8 (Se) - [ -0.083569180000000, 0.352505790000000, 0.195420250000000 ] - [ 0.423601290000000, 0.163139710000000, -0.422856220000000 ] - [ 0.167864740000000, -0.514043900000000, 0.769893450000000 ]- # 9 (Se) - 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