# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ae5d600-fc8a-44c8-9b85-43dcbc15c573/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 Nd5AgSe8 / I-4 (82) / materials id 36592](https://mdr.nims.go.jp/datasets/f2855ca9-d726-4d8b-9899-bcb4f7cbefdf) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.365464375000000, 4.365464364999999, 4.437076210000000 ] # a - [ 4.365464375000000, -4.365464364999999, 4.437076210000000 ] # b - [ 4.365464364999999, 4.365464375000000, -4.437076210000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Nd # 2 coordinates: [ 0.620063640000000, 0.496826690000000, 0.379685670000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.503173310000000, 0.882858980000000, 0.123236950000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.117141020000000, 0.240377970000000, 0.620314330000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.759622030000000, 0.379936360000000, 0.876763050000000 ] mass: 144.242000 - symbol: Se # 7 coordinates: [ 0.724096090000000, 0.972184180000000, 0.610385850000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.233113290000000, 0.490523630000000, 0.100335240000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.867221950000000, 0.766886710000000, 0.257410340000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.027815820000000, 0.638201670000000, 0.751911910000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.390188390000000, 0.132778050000000, 0.899664760000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.509476370000000, 0.609811610000000, 0.742589660000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.886289760000000, 0.275903910000000, 0.248088090000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.361798330000000, 0.113710240000000, 0.389614150000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000131183, 0.114535352398260, 0.112686818151361 ] # a* - [ 0.114535352398260, 0.000000000131183, 0.112686818151361 ] # b* - [ 0.114535352267077, 0.114535352529444, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.730928740000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 8.730928740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.874152420000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.128224360000000, 0.251461310000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.251461310000000, 0.871775640000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.871775640000000, 0.748538690000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.248538690000000, 0.628224360000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.628224360000000, 0.751461310000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 9 coordinates: [ 0.751461310000000, 0.371775640000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 10 coordinates: [ 0.371775640000000, 0.248538690000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 12 coordinates: [ 0.748538690000000, 0.128224360000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.929236970000000, 0.681148880000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.178872790000000, 0.921462450000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.078537550000000, 0.178872790000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.181148880000000, 0.570763030000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.321127210000000, 0.578537550000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.921462450000000, 0.821127210000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.818851120000000, 0.429236970000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.570763030000000, 0.818851120000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.429236970000000, 0.181148880000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.678872790000000, 0.421462450000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.578537550000000, 0.678872790000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.681148880000000, 0.070763030000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.821127210000000, 0.078537550000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.421462450000000, 0.321127210000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.318851120000000, 0.929236970000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.070763030000000, 0.318851120000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 17.461857479999999, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 17.461857479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.874152420000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Nd # 9 coordinates: [ 0.064112180000000, 0.125730655000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.564112180000000, 0.125730655000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.064112180000000, 0.625730655000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 12 coordinates: [ 0.564112180000000, 0.625730655000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 13 coordinates: [ 0.125730655000000, 0.435887820000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.625730655000000, 0.435887820000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 15 coordinates: [ 0.125730655000000, 0.935887820000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 16 coordinates: [ 0.625730655000000, 0.935887820000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 17 coordinates: [ 0.435887820000000, 0.374269345000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.935887820000000, 0.374269345000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 19 coordinates: [ 0.435887820000000, 0.874269345000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 20 coordinates: [ 0.935887820000000, 0.874269345000000, 0.368602330000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 25 coordinates: [ 0.124269345000000, 0.314112180000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 26 coordinates: [ 0.624269345000000, 0.314112180000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 27 coordinates: [ 0.124269345000000, 0.814112180000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 28 coordinates: [ 0.624269345000000, 0.814112180000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 29 coordinates: [ 0.314112180000000, 0.375730655000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 30 coordinates: [ 0.814112180000000, 0.375730655000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 31 coordinates: [ 0.314112180000000, 0.875730655000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 32 coordinates: [ 0.814112180000000, 0.875730655000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 33 coordinates: [ 0.375730655000000, 0.185887820000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 34 coordinates: [ 0.875730655000000, 0.185887820000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 35 coordinates: [ 0.375730655000000, 0.685887820000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 36 coordinates: [ 0.875730655000000, 0.685887820000000, 0.131397670000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 37 coordinates: [ 0.185887820000000, 0.124269345000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 38 coordinates: [ 0.685887820000000, 0.124269345000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 39 coordinates: [ 0.185887820000000, 0.624269345000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 40 coordinates: [ 0.685887820000000, 0.624269345000000, 0.868602330000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 45 coordinates: [ 0.374269345000000, 0.064112180000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 46 coordinates: [ 0.874269345000000, 0.064112180000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 47 coordinates: [ 0.374269345000000, 0.564112180000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 48 coordinates: [ 0.874269345000000, 0.564112180000000, 0.631397670000000 ] mass: 144.242000 reduced_to: 25 - symbol: Se # 49 coordinates: [ 0.464618485000000, 0.340574440000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.964618485000000, 0.340574440000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.464618485000000, 0.840574440000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.964618485000000, 0.840574440000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.089436395000000, 0.460731225000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.589436395000000, 0.460731225000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.089436395000000, 0.960731225000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.589436395000000, 0.960731225000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.039268775000000, 0.089436395000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.539268775000000, 0.089436395000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.039268775000000, 0.589436395000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.539268775000000, 0.589436395000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.090574440000000, 0.285381515000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.590574440000000, 0.285381515000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.090574440000000, 0.785381515000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.590574440000000, 0.785381515000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.160563605000000, 0.289268775000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.660563605000000, 0.289268775000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.160563605000000, 0.789268775000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.660563605000000, 0.789268775000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.460731225000000, 0.410563605000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.960731225000000, 0.410563605000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.460731225000000, 0.910563605000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.960731225000000, 0.910563605000000, 0.688349160000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.409425560000000, 0.214618485000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.909425560000000, 0.214618485000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.409425560000000, 0.714618485000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.909425560000000, 0.714618485000000, 0.457052790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.285381515000000, 0.409425560000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.785381515000000, 0.409425560000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.285381515000000, 0.909425560000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.785381515000000, 0.909425560000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.214618485000000, 0.090574440000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.714618485000000, 0.090574440000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.214618485000000, 0.590574440000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.714618485000000, 0.590574440000000, 0.542947210000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.339436395000000, 0.210731225000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.839436395000000, 0.210731225000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.339436395000000, 0.710731225000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.839436395000000, 0.710731225000000, 0.811650840000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.289268775000000, 0.339436395000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.789268775000000, 0.339436395000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.289268775000000, 0.839436395000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.789268775000000, 0.839436395000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.340574440000000, 0.035381515000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.840574440000000, 0.035381515000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.340574440000000, 0.535381515000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.840574440000000, 0.535381515000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 97 coordinates: [ 0.410563605000000, 0.039268775000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.910563605000000, 0.039268775000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.410563605000000, 0.539268775000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.910563605000000, 0.539268775000000, 0.311650840000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.210731225000000, 0.160563605000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 102 coordinates: [ 0.710731225000000, 0.160563605000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 103 coordinates: [ 0.210731225000000, 0.660563605000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 104 coordinates: [ 0.710731225000000, 0.660563605000000, 0.188349160000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 105 coordinates: [ 0.159425560000000, 0.464618485000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.659425560000000, 0.464618485000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.159425560000000, 0.964618485000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.659425560000000, 0.964618485000000, 0.957052790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.035381515000000, 0.159425560000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 110 coordinates: [ 0.535381515000000, 0.159425560000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 111 coordinates: [ 0.035381515000000, 0.659425560000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 112 coordinates: [ 0.535381515000000, 0.659425560000000, 0.042947210000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (Ag) - [ 1.779802460000000, -0.155573900000000, 0.000000000000000 ] - [ 0.155573900000000, 1.779802460000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.456936060000000 ]- # 2 (Nd) - [ 4.246011210000000, -0.102180580000000, -0.055334910000000 ] - [ -0.004456360000000, 4.228374340000000, -0.082314380000000 ] - [ -0.004141690000000, 0.077845660000000, 4.021370160000000 ]- # 3 (Nd) - [ 4.228374340000000, 0.004456360000000, 0.082314380000000 ] - [ 0.102180580000000, 4.246011210000000, -0.055334910000000 ] - [ -0.077845660000000, -0.004141690000000, 4.021370160000001 ]- # 4 (Nd) - [ 4.246011210000000, -0.102180580000000, 0.055334910000000 ] - [ -0.004456360000000, 4.228374340000000, 0.082314380000000 ] - [ 0.004141690000000, -0.077845660000000, 4.021370160000000 ]- # 5 (Nd) - [ 4.019832490000000, -0.137202880000000, -0.000000000000000 ] - [ 0.137202880000000, 4.019832490000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.300398330000000 ]- # 6 (Nd) - [ 4.228374340000000, 0.004456360000000, -0.082314380000000 ] - [ 0.102180580000000, 4.246011210000000, 0.055334910000000 ] - [ 0.077845660000000, 0.004141690000000, 4.021370160000000 ]- # 7 (Se) - [ -3.180899150000000, 0.074473440000000, -0.210284970000000 ] - [ -0.143474140000000, -2.117229840000000, -0.320022890000000 ] - [ -0.233467220000000, -0.208165090000000, -2.988029090000000 ]- # 8 (Se) - [ -2.969723840000000, -0.269674220000000, 0.186314930000000 ] - [ -0.295839240000000, -3.106350210000000, -0.181474610000000 ] - [ 0.129124500000000, -0.469992250000000, -2.472674670000000 ]- # 9 (Se) - [ -3.106350210000000, 0.295839240000000, -0.181474610000000 ] - [ 0.269674220000000, -2.969723840000000, -0.186314930000000 ] - [ -0.469992250000000, -0.129124500000000, -2.472674670000000 ]- # 10 (Se) - [ -2.117229840000000, 0.143474140000000, 0.320022890000000 ] - [ -0.074473440000000, -3.180899150000000, -0.210284970000000 ] - [ 0.208165090000000, -0.233467220000000, -2.988029090000000 ]- # 11 (Se) - [ -2.969723840000000, -0.269674220000000, -0.186314930000000 ] - 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