# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c41d4f39-6009-49ad-975d-c167e9b4ecc4/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 Na2S5 / Pnma (62) / materials id 28127](https://mdr.nims.go.jp/datasets/9903c3e9-988d-4953-a1df-86fa6d713d73) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.562381320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.521822320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.765023050000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.943847950000000, 0.250000000000000, 0.204300300000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.556152050000000, 0.750000000000000, 0.704300300000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.443847950000000, 0.250000000000000, 0.295699700000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.056152050000000, 0.750000000000000, 0.795699700000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: S # 9 coordinates: [ 0.460062160000000, 0.634381450000000, 0.113437230000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.039937840000000, 0.365618550000000, 0.613437230000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.960062160000000, 0.865618550000000, 0.386562770000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.539937840000000, 0.134381450000000, 0.886562770000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.539937840000000, 0.365618550000000, 0.886562770000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.960062160000000, 0.634381450000000, 0.386562770000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.039937840000000, 0.134381450000000, 0.613437230000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.460062160000000, 0.865618550000000, 0.113437230000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.355842070000000, 0.750000000000000, 0.274169850000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.144157930000000, 0.250000000000000, 0.774169850000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.855842070000000, 0.750000000000000, 0.225830150000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.644157930000000, 0.250000000000000, 0.725830150000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.298833570000000, 0.897928700000000, 0.836705380000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.201166430000000, 0.102071300000000, 0.336705380000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.798833570000000, 0.602071300000000, 0.663294620000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.701166430000000, 0.397928700000000, 0.163294620000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.701166430000000, 0.102071300000000, 0.163294620000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.798833570000000, 0.897928700000000, 0.663294620000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.201166430000000, 0.397928700000000, 0.336705380000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.298833570000000, 0.602071300000000, 0.836705380000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.132233480128188, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.068861880965364, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173459844189175 ] # c*unit_cell: lattice: - [ 7.562381320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.521822320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.765023050000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.943847950000000, 0.250000000000000, 0.204300300000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.556152050000000, 0.750000000000000, 0.704300300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.443847950000000, 0.250000000000000, 0.295699700000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.056152050000000, 0.750000000000000, 0.795699700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.460062160000000, 0.634381450000000, 0.113437230000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.039937840000000, 0.365618550000000, 0.613437230000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.960062160000000, 0.865618550000000, 0.386562770000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.539937840000000, 0.134381450000000, 0.886562770000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.539937840000000, 0.365618550000000, 0.886562770000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.960062160000000, 0.634381450000000, 0.386562770000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.039937840000000, 0.134381450000000, 0.613437230000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.460062160000000, 0.865618550000000, 0.113437230000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.355842070000000, 0.750000000000000, 0.274169850000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.144157930000000, 0.250000000000000, 0.774169850000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.855842070000000, 0.750000000000000, 0.225830150000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.644157930000000, 0.250000000000000, 0.725830150000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.298833570000000, 0.897928700000000, 0.836705380000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.201166430000000, 0.102071300000000, 0.336705380000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.798833570000000, 0.602071300000000, 0.663294620000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.701166430000000, 0.397928700000000, 0.163294620000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.701166430000000, 0.102071300000000, 0.163294620000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.798833570000000, 0.897928700000000, 0.663294620000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.201166430000000, 0.397928700000000, 0.336705380000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.298833570000000, 0.602071300000000, 0.836705380000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 15.124762640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.521822320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.530046100000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.471923975000000, 0.250000000000000, 0.102150150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.971923975000000, 0.250000000000000, 0.102150150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.471923975000000, 0.250000000000000, 0.602150150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.971923975000000, 0.250000000000000, 0.602150150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.278076025000000, 0.750000000000000, 0.352150150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.778076025000000, 0.750000000000000, 0.352150150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.278076025000000, 0.750000000000000, 0.852150150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.778076025000000, 0.750000000000000, 0.852150150000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.221923975000000, 0.250000000000000, 0.147849850000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.721923975000000, 0.250000000000000, 0.147849850000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.221923975000000, 0.250000000000000, 0.647849850000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.721923975000000, 0.250000000000000, 0.647849850000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.028076025000000, 0.750000000000000, 0.397849850000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.528076025000000, 0.750000000000000, 0.397849850000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.028076025000000, 0.750000000000000, 0.897849850000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.528076025000000, 0.750000000000000, 0.897849850000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.230031080000000, 0.634381450000000, 0.056718615000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.730031080000000, 0.634381450000000, 0.056718615000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.230031080000000, 0.634381450000000, 0.556718615000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.730031080000000, 0.634381450000000, 0.556718615000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.019968920000000, 0.365618550000000, 0.306718615000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.519968920000000, 0.365618550000000, 0.306718615000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.019968920000000, 0.365618550000000, 0.806718615000000 ] mass: 32.065000 reduced_to: 37 - 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symbol: S # 67 coordinates: [ 0.177921035000000, 0.750000000000000, 0.637084925000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.677921035000000, 0.750000000000000, 0.637084925000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.072078965000000, 0.250000000000000, 0.387084925000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.572078965000000, 0.250000000000000, 0.387084925000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.072078965000000, 0.250000000000000, 0.887084925000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.572078965000000, 0.250000000000000, 0.887084925000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.427921035000000, 0.750000000000000, 0.112915075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.927921035000000, 0.750000000000000, 0.112915075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.427921035000000, 0.750000000000000, 0.612915075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.927921035000000, 0.750000000000000, 0.612915075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.322078965000000, 0.250000000000000, 0.362915075000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.822078965000000, 0.250000000000000, 0.362915075000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.322078965000000, 0.250000000000000, 0.862915075000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.822078965000000, 0.250000000000000, 0.862915075000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.149416785000000, 0.897928700000000, 0.418352690000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.649416785000000, 0.897928700000000, 0.418352690000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.149416785000000, 0.897928700000000, 0.918352690000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.649416785000000, 0.897928700000000, 0.918352690000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.100583215000000, 0.102071300000000, 0.168352690000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.600583215000000, 0.102071300000000, 0.168352690000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.100583215000000, 0.102071300000000, 0.668352690000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.600583215000000, 0.102071300000000, 0.668352690000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.399416785000000, 0.602071300000000, 0.331647310000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.899416785000000, 0.602071300000000, 0.331647310000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.399416785000000, 0.602071300000000, 0.831647310000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.899416785000000, 0.602071300000000, 0.831647310000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.350583215000000, 0.397928700000000, 0.081647310000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.850583215000000, 0.397928700000000, 0.081647310000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.350583215000000, 0.397928700000000, 0.581647310000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.850583215000000, 0.397928700000000, 0.581647310000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.350583215000000, 0.102071300000000, 0.081647310000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.850583215000000, 0.102071300000000, 0.081647310000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.350583215000000, 0.102071300000000, 0.581647310000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.850583215000000, 0.102071300000000, 0.581647310000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.399416785000000, 0.897928700000000, 0.331647310000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.899416785000000, 0.897928700000000, 0.331647310000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.399416785000000, 0.897928700000000, 0.831647310000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.899416785000000, 0.897928700000000, 0.831647310000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.100583215000000, 0.397928700000000, 0.168352690000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.600583215000000, 0.397928700000000, 0.168352690000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.100583215000000, 0.397928700000000, 0.668352690000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.600583215000000, 0.397928700000000, 0.668352690000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.149416785000000, 0.602071300000000, 0.418352690000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.649416785000000, 0.602071300000000, 0.418352690000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.149416785000000, 0.602071300000000, 0.918352690000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.649416785000000, 0.602071300000000, 0.918352690000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.139466360000000, 0.000000000000000, 0.169154820000000 ] - [ 0.000000000000000, 0.718736450000000, 0.000000000000000 ] - [ 0.187567120000000, 0.000000000000000, 1.215949730000000 ]- # 2 (Na) - [ 1.139466360000000, 0.000000000000000, -0.169154820000000 ] - [ 0.000000000000000, 0.718736450000000, 0.000000000000000 ] - [ -0.187567120000000, 0.000000000000000, 1.215949730000000 ]- # 3 (Na) - [ 1.139466360000000, 0.000000000000000, -0.169154820000000 ] - [ 0.000000000000000, 0.718736450000000, 0.000000000000000 ] - [ -0.187567120000000, 0.000000000000000, 1.215949730000000 ]- # 4 (Na) - [ 1.139466360000000, 0.000000000000000, 0.169154820000000 ] - [ 0.000000000000000, 0.718736450000000, 0.000000000000000 ] - [ 0.187567120000000, 0.000000000000000, 1.215949730000000 ]- # 5 (Na) - [ 1.106438170000000, -0.029348820000000, -0.160776660000000 ] - 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