# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/359ecaac-0eea-40fd-98c6-9acbdb41cc74/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 Li2HfO3 / C2/c (15) / materials id 755352](https://mdr.nims.go.jp/datasets/7f4b08d4-e31c-4e5a-8950-b31cfc6b771d) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.657169470000000, -4.465422180000000, 0.016863795000000 ] # a - [ 2.657169470000000, 4.465422180000000, 0.016863795000000 ] # b - [ -2.016466990000000, 0.000000000000000, 4.918273820000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.923877140000000, 0.076122860000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.242135690000000, 0.757864310000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.076122860000000, 0.923877140000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.757864310000000, 0.242135690000000, 0.750000000000000 ] mass: 6.941000 - symbol: Hf # 5 coordinates: [ 0.591124810000000, 0.408875190000000, 0.250000000000000 ] mass: 178.490000 - symbol: Hf # 6 coordinates: [ 0.408875190000000, 0.591124810000000, 0.750000000000000 ] mass: 178.490000 - symbol: O # 7 coordinates: [ 0.654287790000000, 0.805730950000000, 0.511451540000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.805730950000000, 0.654287790000000, 0.011451540000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.345712210000000, 0.194269050000000, 0.488548460000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.194269050000000, 0.345712210000000, 0.988548460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.187681802251063, -0.111971495604476, 0.076948574380711 ] # a* - [ 0.187681802251063, 0.111971495604476, 0.076948574380711 ] # b* - [ -0.001287048079967, 0.000000000000000, 0.202795685343156 ] # c*unit_cell: lattice: - [ 5.314338940000000, 0.000000000000000, 0.033727590000000 ] # a - [ 0.000000000000000, 8.930844360000000, 0.000000000000000 ] # b - [ -2.016466990000000, 0.000000000000000, 4.918273820000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.076122860000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.757864310000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.923877140000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.242135690000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.576122860000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.257864310000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.423877140000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.742135690000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Hf # 9 coordinates: [ 0.000000000000000, 0.408875190000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.000000000000000, 0.591124810000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 11 coordinates: [ 0.500000000000000, 0.908875190000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 12 coordinates: [ 0.500000000000000, 0.091124810000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.730009370000000, 0.075721580000000, 0.511451540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.730009370000000, 0.924278420000000, 0.011451540000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.269990630000000, 0.924278420000000, 0.488548460000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.269990630000000, 0.075721580000000, 0.988548460000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.230009370000000, 0.575721580000000, 0.511451540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.230009370000000, 0.424278420000000, 0.011451540000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.769990630000000, 0.424278420000000, 0.488548460000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.769990630000000, 0.575721580000000, 0.988548460000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.628677880000000, 0.000000000000000, 0.067455180000000 ] # a - [ 0.000000000000000, 8.930844360000000, 0.000000000000000 ] # b - [ -4.032933980000000, 0.000000000000000, 9.836547639999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.076122860000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.076122860000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.076122860000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.076122860000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.757864310000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.757864310000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.757864310000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.757864310000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.923877140000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.923877140000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.923877140000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.923877140000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.242135690000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.242135690000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.242135690000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.242135690000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.576122860000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.576122860000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.576122860000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.576122860000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.257864310000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.257864310000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.257864310000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.257864310000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.423877140000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.423877140000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.423877140000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.423877140000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.742135690000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.742135690000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.742135690000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.742135690000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Hf # 33 coordinates: [ 0.000000000000000, 0.408875190000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.500000000000000, 0.408875190000000, 0.125000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.000000000000000, 0.408875190000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.500000000000000, 0.408875190000000, 0.625000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 37 coordinates: [ 0.000000000000000, 0.591124810000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 38 coordinates: [ 0.500000000000000, 0.591124810000000, 0.375000000000000 ] mass: 178.490000 reduced_to: 37 - 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symbol: Hf # 48 coordinates: [ 0.750000000000000, 0.091124810000000, 0.875000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.365004685000000, 0.075721580000000, 0.255725770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.865004685000000, 0.075721580000000, 0.255725770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.365004685000000, 0.075721580000000, 0.755725770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.865004685000000, 0.075721580000000, 0.755725770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.365004685000000, 0.924278420000000, 0.005725770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.865004685000000, 0.924278420000000, 0.005725770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.365004685000000, 0.924278420000000, 0.505725770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.865004685000000, 0.924278420000000, 0.505725770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.125000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.625000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.125000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.625000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.134995315000000, 0.924278420000000, 0.244274230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.634995315000000, 0.924278420000000, 0.244274230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.134995315000000, 0.924278420000000, 0.744274230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.634995315000000, 0.924278420000000, 0.744274230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.125000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.625000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.134995315000000, 0.075721580000000, 0.494274230000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.634995315000000, 0.075721580000000, 0.494274230000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.134995315000000, 0.075721580000000, 0.994274230000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.634995315000000, 0.075721580000000, 0.994274230000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.115004685000000, 0.575721580000000, 0.255725770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.615004685000000, 0.575721580000000, 0.255725770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.115004685000000, 0.575721580000000, 0.755725770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.615004685000000, 0.575721580000000, 0.755725770000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.115004685000000, 0.424278420000000, 0.005725770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.615004685000000, 0.424278420000000, 0.005725770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.115004685000000, 0.424278420000000, 0.505725770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.615004685000000, 0.424278420000000, 0.505725770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.375000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.875000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.375000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.875000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.384995315000000, 0.424278420000000, 0.244274230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.884995315000000, 0.424278420000000, 0.244274230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.384995315000000, 0.424278420000000, 0.744274230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.884995315000000, 0.424278420000000, 0.744274230000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.375000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.875000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.384995315000000, 0.575721580000000, 0.494274230000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.884995315000000, 0.575721580000000, 0.494274230000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.384995315000000, 0.575721580000000, 0.994274230000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.884995315000000, 0.575721580000000, 0.994274230000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Li) - [ 1.281927830000000, 0.000000000000000, 0.062829930000000 ] - [ 0.000000000000000, 0.930731930000000, 0.000000000000000 ] - [ 0.008091160000000, 0.000000000000000, 1.002137070000000 ]- # 2 (Li) - [ 1.061822980000000, -0.000000000000000, -0.017533960000000 ] - [ -0.000000000000000, 1.195076240000000, -0.000000000000000 ] - [ -0.009758930000000, -0.000000000000000, 1.011817400000000 ]- # 3 (Li) - [ 1.281927830000000, 0.000000000000000, 0.062829930000000 ] - [ 0.000000000000000, 0.930731930000000, 0.000000000000000 ] - [ 0.008091160000000, 0.000000000000000, 1.002137070000000 ]- # 4 (Li) - [ 1.061822980000000, -0.000000000000000, -0.017533960000000 ] - [ -0.000000000000000, 1.195076240000000, -0.000000000000000 ] - [ -0.009758930000000, -0.000000000000000, 1.011817400000000 ]- # 5 (Hf) - [ 4.150720320000000, -0.000000000000000, -0.137139700000000 ] - [ -0.000000000000000, 5.126168340000000, -0.000000000000000 ] - [ -0.073532430000000, 0.000000000000000, 5.832597490000000 ]- # 6 (Hf) - [ 4.150720320000000, -0.000000000000000, -0.137139700000000 ] - [ -0.000000000000000, 5.126168340000000, -0.000000000000000 ] - [ -0.073532430000000, 0.000000000000000, 5.832597490000000 ]- # 7 (O) - [ -2.287863360000000, -0.105813720000000, 0.370197640000000 ] - [ -0.091281310000000, -2.132423320000000, -0.601435800000000 ] - [ 0.394080890000000, -0.639782070000000, -2.597717150000000 ]- # 8 (O) - [ -2.287863360000000, 0.105813720000000, 0.370197640000000 ] - [ 0.091281310000000, -2.132423320000000, 0.601435800000000 ] - [ 0.394080890000000, 0.639782070000000, -2.597717150000000 ]- # 9 (O) - [ -1.918744410000000, 0.812967700000000, -0.648551550000000 ] - [ 0.817610090000000, -2.987129870000000, 1.205153490000000 ] - [ -0.712961590000000, 1.190326690000000, -2.651117670000000 ]- # 10 (O) - [ -2.287863360000000, -0.105813720000000, 0.370197640000000 ] - [ -0.091281310000000, -2.132423320000000, -0.601435800000000 ] - [ 0.394080890000000, -0.639782070000000, -2.597717150000000 ]- # 11 (O) - [ -1.918744410000000, -0.812967700000000, -0.648551550000000 ] - [ -0.817610090000000, -2.987129870000000, -1.205153490000000 ] - [ -0.712961590000000, -1.190326690000000, -2.651117670000000 ]- # 12 (O) - [ -2.287863360000000, 0.105813720000000, 0.370197640000000 ] - [ 0.091281310000000, -2.132423320000000, 0.601435800000000 ] - [ 0.394080890000000, 0.639782070000000, -2.597717150000000 ]dielectric_constant: - [ 3.737200560000000, 0.000000000000000, -0.090938780000000 ] - [ 0.000000000000000, 3.992182160000000, 0.000000000000000 ] - 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