# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17b927d2-b09a-43d6-b79d-de8ae8e5ab91/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 Ba3CaI8 / I4/mmm (139) / materials id 867674](https://mdr.nims.go.jp/datasets/81425eee-4836-417f-8d9d-770724a09f4c) ## 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: - [ -4.041978665000000, 4.041978665000000, 8.073411835000000 ] # a - [ 4.041978665000000, -4.041978665000000, 8.073411835000000 ] # b - [ 4.041978665000000, 4.041978665000000, -8.073411835000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: I # 5 coordinates: [ 0.362875330000000, 0.879500890000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.362875330000000, 0.362875330000000, 0.483374440000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.120499110000000, 0.120499110000000, 0.483374440000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.120499110000000, 0.637124670000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.879500890000000, 0.362875330000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.879500890000000, 0.879500890000000, 0.516625560000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.637124670000000, 0.637124670000000, 0.516625560000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.637124670000000, 0.120499110000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.123701790989043, 0.061931685168393 ] # a* - [ 0.123701790989043, 0.000000000000000, 0.061931685168393 ] # b* - [ 0.123701790989043, 0.123701790989043, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.083957330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.083957330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.146823670000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: I # 9 coordinates: [ 0.758312780000000, 0.241687220000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.241687220000000, 0.241687220000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.741687220000000, 0.741687220000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.258312780000000, 0.741687220000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.241687220000000, 0.758312780000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.758312780000000, 0.758312780000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.258312780000000, 0.258312780000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.741687220000000, 0.258312780000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.258312780000000, 0.741687220000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.741687220000000, 0.741687220000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 19 coordinates: [ 0.241687220000000, 0.241687220000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 20 coordinates: [ 0.758312780000000, 0.241687220000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 21 coordinates: [ 0.741687220000000, 0.258312780000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.258312780000000, 0.258312780000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 23 coordinates: [ 0.758312780000000, 0.758312780000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 24 coordinates: [ 0.241687220000000, 0.758312780000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 16.167914660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.167914660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.146823670000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: I # 33 coordinates: [ 0.379156390000000, 0.120843610000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.879156390000000, 0.120843610000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.379156390000000, 0.620843610000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.879156390000000, 0.620843610000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.120843610000000, 0.120843610000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.620843610000000, 0.120843610000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 37 - 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symbol: I # 48 coordinates: [ 0.629156390000000, 0.870843610000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.120843610000000, 0.379156390000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.620843610000000, 0.379156390000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.120843610000000, 0.879156390000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.620843610000000, 0.879156390000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.379156390000000, 0.379156390000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.879156390000000, 0.379156390000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.379156390000000, 0.879156390000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.879156390000000, 0.879156390000000, 0.121188110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.129156390000000, 0.129156390000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.629156390000000, 0.129156390000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.129156390000000, 0.629156390000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.629156390000000, 0.629156390000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.370843610000000, 0.129156390000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.870843610000000, 0.129156390000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.370843610000000, 0.629156390000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.870843610000000, 0.629156390000000, 0.378811890000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.129156390000000, 0.370843610000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.629156390000000, 0.370843610000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.129156390000000, 0.870843610000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.629156390000000, 0.870843610000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.370843610000000, 0.370843610000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.870843610000000, 0.370843610000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.370843610000000, 0.870843610000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.870843610000000, 0.870843610000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 73 coordinates: [ 0.120843610000000, 0.120843610000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 74 coordinates: [ 0.620843610000000, 0.120843610000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 75 coordinates: [ 0.120843610000000, 0.620843610000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 76 coordinates: [ 0.620843610000000, 0.620843610000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 77 coordinates: [ 0.379156390000000, 0.120843610000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 78 coordinates: [ 0.879156390000000, 0.120843610000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 79 coordinates: [ 0.379156390000000, 0.620843610000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 80 coordinates: [ 0.879156390000000, 0.620843610000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 81 coordinates: [ 0.370843610000000, 0.129156390000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.870843610000000, 0.129156390000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.370843610000000, 0.629156390000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.870843610000000, 0.629156390000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.129156390000000, 0.129156390000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 86 coordinates: [ 0.629156390000000, 0.129156390000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 87 coordinates: [ 0.129156390000000, 0.629156390000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 88 coordinates: [ 0.629156390000000, 0.629156390000000, 0.621188110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 89 coordinates: [ 0.379156390000000, 0.379156390000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 90 coordinates: [ 0.879156390000000, 0.379156390000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 91 coordinates: [ 0.379156390000000, 0.879156390000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 92 coordinates: [ 0.879156390000000, 0.879156390000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 93 coordinates: [ 0.120843610000000, 0.379156390000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.620843610000000, 0.379156390000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.120843610000000, 0.879156390000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.620843610000000, 0.879156390000000, 0.878811890000000 ] mass: 126.904470 reduced_to: 61born_effective_charge:- # 1 (Ba) - [ 2.886245690000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.886245690000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.018478300000000 ]- # 2 (Ba) - [ 3.028846240000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.028846240000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.751748950000000 ]- # 3 (Ba) - [ 2.886245690000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.886245690000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.018478300000000 ]- # 4 (Ca) - [ 2.915911390000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.915911390000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.924461380000000 ]- # 5 (I) - [ -1.464656130000000, 0.047470600000000, 0.034841980000000 ] - [ 0.047470600000000, -1.464656130000000, -0.034841980000000 ] - [ 0.044892840000000, -0.044892840000000, -1.464145870000000 ]- # 6 (I) - [ -1.464656130000000, -0.047470600000000, -0.034841980000000 ] - [ -0.047470600000000, -1.464656130000000, -0.034841980000000 ] - [ -0.044892840000000, -0.044892840000000, -1.464145870000000 ]- # 7 (I) - [ -1.464656130000000, -0.047470600000000, 0.034841980000000 ] - [ -0.047470600000000, -1.464656130000000, 0.034841980000000 ] - [ 0.044892840000000, 0.044892840000000, -1.464145870000000 ]- # 8 (I) - [ -1.464656130000000, 0.047470600000000, -0.034841980000000 ] - [ 0.047470600000000, -1.464656130000000, 0.034841980000000 ] - [ -0.044892840000000, 0.044892840000000, -1.464145870000000 ]- # 9 (I) - [ -1.464656130000000, 0.047470600000000, -0.034841980000000 ] - [ 0.047470600000000, -1.464656130000000, 0.034841980000000 ] - [ -0.044892840000000, 0.044892840000000, -1.464145870000000 ]- # 10 (I) - [ -1.464656130000000, -0.047470600000000, 0.034841980000000 ] - [ -0.047470600000000, -1.464656130000000, 0.034841980000000 ] - [ 0.044892840000000, 0.044892840000000, -1.464145870000000 ]- # 11 (I) - [ -1.464656130000000, -0.047470600000000, -0.034841980000000 ] - [ -0.047470600000000, -1.464656130000000, -0.034841980000000 ] - [ -0.044892840000000, -0.044892840000000, -1.464145870000000 ]- # 12 (I) - [ -1.464656130000000, 0.047470600000000, 0.034841980000000 ] - [ 0.047470600000000, -1.464656130000000, -0.034841980000000 ] - [ 0.044892840000000, -0.044892840000000, -1.464145870000000 ]dielectric_constant: - [ 4.436256130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.436256130000000, 0.000000000000000 ] - 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