# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00e83bf0-a56b-4dc9-b178-93786abf9814/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 CaCuF4 / I4/mcm (140) / materials id 12266](https://mdr.nims.go.jp/datasets/7efaccd5-385e-4cc6-9a67-49acb20f370e) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"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: - [ -2.692982660000000, 2.692982660000000, 5.095427785000000 ] # a - [ 2.692982660000000, -2.692982660000000, 5.095427785000000 ] # b - [ 2.692982660000000, 2.692982660000000, -5.095427785000000 ] # c points: - symbol: F # 1 coordinates: [ 0.049046910000000, 0.549046910000000, 0.856928920000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.307882010000000, 0.807882010000000, 0.856928920000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.950953090000000, 0.450953090000000, 0.143071080000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.807882010000000, 0.950953090000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.692117990000000, 0.192117990000000, 0.143071080000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.549046910000000, 0.692117990000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.192117990000000, 0.049046910000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.450953090000000, 0.307882010000000, 0.500000000000000 ] mass: 18.998403 - symbol: Ca # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.185667738387888, 0.098127187960922 ] # a* - [ 0.185667738387888, 0.000000000000000, 0.098127187960922 ] # b* - [ 0.185667738387888, 0.185667738387888, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.385965320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.385965320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.190855570000000 ] # c points: - symbol: F # 1 coordinates: [ 0.178464460000000, 0.678464460000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.678464460000000, 0.178464460000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.321535540000000, 0.821535540000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.821535540000000, 0.678464460000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.821535540000000, 0.321535540000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.321535540000000, 0.178464460000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.678464460000000, 0.821535540000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.178464460000000, 0.321535540000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.678464460000000, 0.178464460000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.178464460000000, 0.678464460000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 11 coordinates: [ 0.821535540000000, 0.321535540000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.321535540000000, 0.178464460000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.321535540000000, 0.821535540000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.821535540000000, 0.678464460000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.178464460000000, 0.321535540000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.678464460000000, 0.821535540000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 8 - symbol: Ca # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 22supercell: lattice: - [ 10.771930640000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.771930640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.190855570000000 ] # c points: - symbol: F # 1 coordinates: [ 0.089232230000000, 0.339232230000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.589232230000000, 0.339232230000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.089232230000000, 0.839232230000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.589232230000000, 0.839232230000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.339232230000000, 0.089232230000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.839232230000000, 0.089232230000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.339232230000000, 0.589232230000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.839232230000000, 0.589232230000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.160767770000000, 0.410767770000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.660767770000000, 0.410767770000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.160767770000000, 0.910767770000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.660767770000000, 0.910767770000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.410767770000000, 0.339232230000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.910767770000000, 0.339232230000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.410767770000000, 0.839232230000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.910767770000000, 0.839232230000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.410767770000000, 0.160767770000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.910767770000000, 0.160767770000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.410767770000000, 0.660767770000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.910767770000000, 0.660767770000000, 0.370582450000000 ] mass: 18.998403 reduced_to: 17 - 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symbol: F # 30 coordinates: [ 0.589232230000000, 0.160767770000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.089232230000000, 0.660767770000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.589232230000000, 0.660767770000000, 0.129417550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.339232230000000, 0.089232230000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 34 coordinates: [ 0.839232230000000, 0.089232230000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 35 coordinates: [ 0.339232230000000, 0.589232230000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 36 coordinates: [ 0.839232230000000, 0.589232230000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 37 coordinates: [ 0.089232230000000, 0.339232230000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 38 coordinates: [ 0.589232230000000, 0.339232230000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 39 coordinates: [ 0.089232230000000, 0.839232230000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 40 coordinates: [ 0.589232230000000, 0.839232230000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 41 coordinates: [ 0.410767770000000, 0.160767770000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 42 coordinates: [ 0.910767770000000, 0.160767770000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 43 coordinates: [ 0.410767770000000, 0.660767770000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 44 coordinates: [ 0.910767770000000, 0.660767770000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 45 coordinates: [ 0.160767770000000, 0.089232230000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 46 coordinates: [ 0.660767770000000, 0.089232230000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 47 coordinates: [ 0.160767770000000, 0.589232230000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 48 coordinates: [ 0.660767770000000, 0.589232230000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.160767770000000, 0.410767770000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.660767770000000, 0.410767770000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.160767770000000, 0.910767770000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.660767770000000, 0.910767770000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.410767770000000, 0.339232230000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.910767770000000, 0.339232230000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.410767770000000, 0.839232230000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.910767770000000, 0.839232230000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.089232230000000, 0.160767770000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.589232230000000, 0.160767770000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.089232230000000, 0.660767770000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.589232230000000, 0.660767770000000, 0.870582450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.339232230000000, 0.410767770000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.839232230000000, 0.410767770000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.339232230000000, 0.910767770000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.839232230000000, 0.910767770000000, 0.629417550000000 ] mass: 18.998403 reduced_to: 29 - symbol: Ca # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Cu # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.871411610000000, -2.677674500000000, 1.915910380000000 ] - [ -2.677674500000001, -1.871411610000000, 1.915910380000000 ] - [ 0.227609760000000, 0.227609760000000, -1.123266220000000 ]- # 2 (F) - [ -1.871411610000000, -2.677674499999999, -1.915910379999999 ] - [ -2.677674500000001, -1.871411610000000, -1.915910380000000 ] - [ -0.227609760000000, -0.227609760000000, -1.123266220000000 ]- # 3 (F) - [ -1.871411610000000, -2.677674499999999, 1.915910379999999 ] - [ -2.677674500000001, -1.871411610000000, 1.915910380000000 ] - [ 0.227609760000000, 0.227609760000000, -1.123266220000000 ]- # 4 (F) - [ -1.871411610000000, 2.677674500000000, 1.915910380000000 ] - [ 2.677674500000000, -1.871411610000000, -1.915910380000000 ] - [ 0.227609760000000, -0.227609760000000, -1.123266220000000 ]- # 5 (F) - [ -1.871411610000000, -2.677674499999999, -1.915910379999999 ] - [ -2.677674500000001, -1.871411610000000, -1.915910380000000 ] - [ -0.227609760000000, -0.227609760000000, -1.123266220000000 ]- # 6 (F) - [ -1.871411610000000, 2.677674500000000, -1.915910380000000 ] - [ 2.677674500000000, -1.871411610000000, 1.915910380000000 ] - [ -0.227609760000000, 0.227609760000000, -1.123266220000000 ]- # 7 (F) - [ -1.871411610000000, 2.677674500000000, 1.915910380000000 ] - [ 2.677674500000000, -1.871411610000000, -1.915910380000000 ] - [ 0.227609760000000, -0.227609760000000, -1.123266220000000 ]- # 8 (F) - [ -1.871411610000000, 2.677674500000000, -1.915910380000000 ] - [ 2.677674500000000, -1.871411610000000, 1.915910380000000 ] - [ -0.227609760000000, 0.227609760000000, -1.123266220000000 ]- # 9 (Ca) - [ -0.510589710000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.510589710000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.504397080000000 ]- # 10 (Ca) - [ -0.510589710000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.510589710000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.504397080000000 ]- # 11 (Cu) - [ 7.996236160000000, 9.464588979999998, 0.000000000000000 ] - [ 9.464588980000002, 7.996236160000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.988667800000000 ]- # 12 (Cu) - [ 7.996236160000000, -9.464588980000002, 0.000000000000000 ] - [ -9.464588980000000, 7.996236160000001, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.988667800000000 ]dielectric_constant: - [ 5948.660821839999699, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5948.660821839999699, 0.000000000000000 ] - 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