# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d4ecb35-c0c0-494b-97aa-20705df28966/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 Sr3Zr2O7 / I4/mmm (139) / materials id 27690](https://mdr.nims.go.jp/datasets/88b89a15-18b3-468d-baaf-fa8c04576bff) ## 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/mmm" number: 139 Hall_symbol: "-I 4 2"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: - [ -2.062731300000000, 2.062731300000000, 10.425814450000001 ] # a - [ 2.062731300000000, -2.062731300000000, 10.425814450000001 ] # b - [ 2.062731300000000, 2.062731300000000, -10.425814450000001 ] # c points: - symbol: O # 1 coordinates: [ 0.098252940000000, 0.598252940000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.901747060000000, 0.401747060000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.598252940000000, 0.098252940000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.401747060000000, 0.901747060000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.199652270000000, 0.199652270000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.800347730000000, 0.800347730000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.313965610000000, 0.313965610000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.686034390000000, 0.686034390000000, 0.000000000000000 ] mass: 87.620000 - symbol: Zr # 11 coordinates: [ 0.100246970000000, 0.100246970000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.899753030000000, 0.899753030000000, 0.000000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.242397058695915, 0.047957884000132 ] # a* - [ 0.242397058695915, 0.000000000000000, 0.047957884000132 ] # b* - [ 0.242397058695915, 0.242397058695915, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.125462600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.125462600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.851628900000001 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.901747060000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.901747060000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.699652270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800347730000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.186034390000000 ] mass: 87.620000 reduced_to: 17 - symbol: Zr # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.600246970000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899753030000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100246970000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.399753030000000 ] mass: 91.224000 reduced_to: 22supercell: lattice: - [ 8.250925199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.250925199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.851628900000001 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.901747060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.901747060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.901747060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.901747060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.598252940000000 ] mass: 15.999400 reduced_to: 9 - 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symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800347730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.800347730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800347730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.800347730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.098252940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.401747060000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199652270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.199652270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.199652270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.199652270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.300347730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.300347730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.300347730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.300347730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: Sr # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.813965610000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.813965610000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.813965610000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.813965610000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.686034390000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.686034390000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.686034390000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.686034390000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313965610000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.313965610000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.313965610000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.313965610000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.186034390000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.186034390000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.186034390000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.186034390000000 ] mass: 87.620000 reduced_to: 65 - symbol: Zr # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.600246970000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.600246970000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.600246970000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.600246970000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899753030000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.899753030000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.899753030000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.899753030000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100246970000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.100246970000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.100246970000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.100246970000000 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.399753030000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.399753030000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.399753030000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.399753030000000 ] mass: 91.224000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -4.791256250000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.894204450000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.726975720000000 ]- # 2 (O) - [ -4.791256250000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, -1.894204450000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.726975720000000 ]- # 3 (O) - [ -1.894204450000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.791256250000000, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, -1.726975720000000 ]- # 4 (O) - [ -1.894204450000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -4.791256250000000, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, -1.726975720000000 ]- # 5 (O) - [ -1.891964060000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.891964060000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.854161260000000 ]- # 6 (O) - [ -1.891964060000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.891964060000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.854161260000000 ]- # 7 (O) - [ -1.892947000000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.892947000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -4.572046040000000 ]- # 8 (Sr) - [ 2.602757770000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.602757770000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.484604800000000 ]- # 9 (Sr) - [ 2.315752360000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.315752360000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.829620270000000 ]- # 10 (Sr) - [ 2.315752360000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.315752360000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.829620270000000 ]- # 11 (Zr) - [ 5.906767010000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.906767010000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.522213050000000 ]- # 12 (Zr) - [ 5.906767010000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.906767010000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.522213050000000 ]dielectric_constant: - [ 4.389562360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.389562360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.442939310000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2515695400000000, 0.0000000000000000, -0.0048440500000000 ] - [ 0.0719151300000000, 0.0000000000000000, -0.0047412700000000 ] - [ -0.0075265700000000, 0.0000000000000000, -0.0047217500000000 ] - [ 0.0086827500000000, 0.0000000000000000, -0.0047245800000000 ] - [ -0.0000005700000000, -0.0002172000000000, 0.0049269900000000 ] - [ 0.0000074700000000, 0.0002148300000000, 0.0045216900000000 ] - [ -0.0000005700000000, 0.0002172000000000, 0.0049269900000000 ] - [ 0.0000074700000000, -0.0002148300000000, 0.0045216900000000 ] - [ 0.0091559600000000, -0.0193791800000000, -0.0046299600000000 ] - [ 0.0092392600000000, 0.0191373600000000, -0.0048273100000000 ] - [ 0.0091559600000000, 0.0193791800000000, -0.0046299600000000 ] - [ 0.0092392600000000, -0.0191373600000000, -0.0048273100000000 ] - [ -0.0006849000000000, 0.0000000000000000, 0.0047231600000000 ] - 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