# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae46fa14-3e30-4cac-b3f7-30b3590bbbc2/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 Na5InTe4 / Pbcn (60) / materials id 28597](https://mdr.nims.go.jp/datasets/13dda994-5777-4c12-8b6d-64a4725a9226) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.205571200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.327872840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.596254309999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.125792730000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.374207270000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.874207270000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.625792730000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.819132150000000, 0.380546350000000, 0.589068400000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.319132150000000, 0.119453650000000, 0.410931600000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.680867850000000, 0.119453650000000, 0.089068400000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.180867850000000, 0.380546350000000, 0.910931600000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.180867850000000, 0.619453650000000, 0.410931600000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.680867850000000, 0.880546350000000, 0.589068400000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.319132150000000, 0.880546350000000, 0.910931600000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.819132150000000, 0.619453650000000, 0.089068400000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.019400640000000, 0.237576870000000, 0.507039690000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.519400640000000, 0.262423130000000, 0.492960310000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.480599360000000, 0.262423130000000, 0.007039690000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.980599360000000, 0.237576870000000, 0.992960310000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.980599360000000, 0.762423130000000, 0.492960310000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.480599360000000, 0.737576870000000, 0.507039690000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.519400640000000, 0.737576870000000, 0.992960310000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.019400640000000, 0.762423130000000, 0.007039690000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.676241090000000, 0.004218990000000, 0.331613990000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.176241090000000, 0.495781010000000, 0.668386010000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.823758910000000, 0.495781010000000, 0.831613990000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.323758910000000, 0.004218990000000, 0.168386010000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.323758910000000, 0.995781010000000, 0.668386010000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.823758910000000, 0.504218990000000, 0.331613990000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.176241090000000, 0.504218990000000, 0.168386010000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.676241090000000, 0.995781010000000, 0.831613990000000 ] mass: 22.989769 - symbol: Na # 33 coordinates: [ 0.684376820000000, 0.254049120000000, 0.823700740000000 ] mass: 22.989769 - symbol: Na # 34 coordinates: [ 0.184376820000000, 0.245950880000000, 0.176299260000000 ] mass: 22.989769 - symbol: Na # 35 coordinates: [ 0.815623180000000, 0.245950880000000, 0.323700740000000 ] mass: 22.989769 - symbol: Na # 36 coordinates: [ 0.315623180000000, 0.254049120000000, 0.676299260000000 ] mass: 22.989769 - symbol: Na # 37 coordinates: [ 0.315623180000000, 0.745950880000000, 0.176299260000000 ] mass: 22.989769 - symbol: Na # 38 coordinates: [ 0.815623180000000, 0.754049120000000, 0.823700740000000 ] mass: 22.989769 - symbol: Na # 39 coordinates: [ 0.184376820000000, 0.754049120000000, 0.676299260000000 ] mass: 22.989769 - symbol: Na # 40 coordinates: [ 0.684376820000000, 0.745950880000000, 0.323700740000000 ] mass: 22.989769 - symbol: In # 41 coordinates: [ 0.636563490000000, 0.120043820000000, 0.586449710000000 ] mass: 114.818000 - symbol: In # 42 coordinates: [ 0.136563490000000, 0.379956180000000, 0.413550290000000 ] mass: 114.818000 - symbol: In # 43 coordinates: [ 0.863436510000000, 0.379956180000000, 0.086449710000000 ] mass: 114.818000 - symbol: In # 44 coordinates: [ 0.363436510000000, 0.120043820000000, 0.913550290000000 ] mass: 114.818000 - symbol: In # 45 coordinates: [ 0.363436510000000, 0.879956180000000, 0.413550290000000 ] mass: 114.818000 - symbol: In # 46 coordinates: [ 0.863436510000000, 0.620043820000000, 0.586449710000000 ] mass: 114.818000 - symbol: In # 47 coordinates: [ 0.136563490000000, 0.620043820000000, 0.913550290000000 ] mass: 114.818000 - symbol: In # 48 coordinates: [ 0.636563490000000, 0.879956180000000, 0.086449710000000 ] mass: 114.818000 - symbol: Te # 49 coordinates: [ 0.779103920000000, 0.011522830000000, 0.661309000000000 ] mass: 127.600000 - symbol: Te # 50 coordinates: [ 0.279103920000000, 0.488477170000000, 0.338691000000000 ] mass: 127.600000 - symbol: Te # 51 coordinates: [ 0.720896080000000, 0.488477170000000, 0.161309000000000 ] mass: 127.600000 - symbol: Te # 52 coordinates: [ 0.220896080000000, 0.011522830000000, 0.838691000000000 ] mass: 127.600000 - symbol: Te # 53 coordinates: [ 0.220896080000000, 0.988477170000000, 0.338691000000000 ] mass: 127.600000 - symbol: Te # 54 coordinates: [ 0.720896080000000, 0.511522830000000, 0.661309000000000 ] mass: 127.600000 - symbol: Te # 55 coordinates: [ 0.279103920000000, 0.511522830000000, 0.838691000000000 ] mass: 127.600000 - symbol: Te # 56 coordinates: [ 0.779103920000000, 0.988477170000000, 0.161309000000000 ] mass: 127.600000 - symbol: Te # 57 coordinates: [ 0.760608140000000, 0.126723300000000, 0.434407340000000 ] mass: 127.600000 - symbol: Te # 58 coordinates: [ 0.260608140000000, 0.373276700000000, 0.565592660000000 ] mass: 127.600000 - symbol: Te # 59 coordinates: [ 0.739391860000000, 0.373276700000000, 0.934407340000000 ] mass: 127.600000 - symbol: Te # 60 coordinates: [ 0.239391860000000, 0.126723300000000, 0.065592660000000 ] mass: 127.600000 - symbol: Te # 61 coordinates: [ 0.239391860000000, 0.873276700000000, 0.565592660000000 ] mass: 127.600000 - symbol: Te # 62 coordinates: [ 0.739391860000000, 0.626723300000000, 0.434407340000000 ] mass: 127.600000 - symbol: Te # 63 coordinates: [ 0.260608140000000, 0.626723300000000, 0.065592660000000 ] mass: 127.600000 - symbol: Te # 64 coordinates: [ 0.760608140000000, 0.873276700000000, 0.934407340000000 ] mass: 127.600000 - symbol: Te # 65 coordinates: [ 0.762186950000000, 0.238483740000000, 0.653315150000000 ] mass: 127.600000 - symbol: Te # 66 coordinates: [ 0.262186950000000, 0.261516260000000, 0.346684850000000 ] mass: 127.600000 - symbol: Te # 67 coordinates: [ 0.737813050000000, 0.261516260000000, 0.153315150000000 ] mass: 127.600000 - symbol: Te # 68 coordinates: [ 0.237813050000000, 0.238483740000000, 0.846684850000000 ] mass: 127.600000 - symbol: Te # 69 coordinates: [ 0.237813050000000, 0.761516260000000, 0.346684850000000 ] mass: 127.600000 - symbol: Te # 70 coordinates: [ 0.737813050000000, 0.738483740000000, 0.653315150000000 ] mass: 127.600000 - symbol: Te # 71 coordinates: [ 0.262186950000000, 0.738483740000000, 0.846684850000000 ] mass: 127.600000 - symbol: Te # 72 coordinates: [ 0.762186950000000, 0.761516260000000, 0.153315150000000 ] mass: 127.600000 - symbol: Te # 73 coordinates: [ 0.750489850000000, 0.125721950000000, 0.915512470000000 ] mass: 127.600000 - symbol: Te # 74 coordinates: [ 0.250489850000000, 0.374278050000000, 0.084487530000000 ] mass: 127.600000 - symbol: Te # 75 coordinates: [ 0.749510150000000, 0.374278050000000, 0.415512470000000 ] mass: 127.600000 - symbol: Te # 76 coordinates: [ 0.249510150000000, 0.125721950000000, 0.584487530000000 ] mass: 127.600000 - symbol: Te # 77 coordinates: [ 0.249510150000000, 0.874278050000000, 0.084487530000000 ] mass: 127.600000 - symbol: Te # 78 coordinates: [ 0.749510150000000, 0.625721950000000, 0.915512470000000 ] mass: 127.600000 - symbol: Te # 79 coordinates: [ 0.250489850000000, 0.625721950000000, 0.584487530000000 ] mass: 127.600000 - symbol: Te # 80 coordinates: [ 0.750489850000000, 0.874278050000000, 0.415512470000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.138781502846020, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.049193538737229, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056830276624935 ] # c*unit_cell: lattice: - [ 7.205571200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.327872840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.596254309999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.125792730000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.374207270000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.874207270000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.625792730000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.819132150000000, 0.380546350000000, 0.589068400000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.319132150000000, 0.119453650000000, 0.410931600000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.680867850000000, 0.119453650000000, 0.089068400000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.180867850000000, 0.380546350000000, 0.910931600000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.180867850000000, 0.619453650000000, 0.410931600000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.680867850000000, 0.880546350000000, 0.589068400000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.319132150000000, 0.880546350000000, 0.910931600000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.819132150000000, 0.619453650000000, 0.089068400000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.019400640000000, 0.237576870000000, 0.507039690000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.519400640000000, 0.262423130000000, 0.492960310000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.480599360000000, 0.262423130000000, 0.007039690000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.980599360000000, 0.237576870000000, 0.992960310000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.980599360000000, 0.762423130000000, 0.492960310000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.480599360000000, 0.737576870000000, 0.507039690000000 ] mass: 22.989769 reduced_to: 22 - 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symbol: Na # 32 coordinates: [ 0.676241090000000, 0.995781010000000, 0.831613990000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.684376820000000, 0.254049120000000, 0.823700740000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.184376820000000, 0.245950880000000, 0.176299260000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.815623180000000, 0.245950880000000, 0.323700740000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.315623180000000, 0.254049120000000, 0.676299260000000 ] mass: 22.989769 reduced_to: 36 - symbol: Na # 37 coordinates: [ 0.315623180000000, 0.745950880000000, 0.176299260000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.815623180000000, 0.754049120000000, 0.823700740000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.184376820000000, 0.754049120000000, 0.676299260000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.684376820000000, 0.745950880000000, 0.323700740000000 ] mass: 22.989769 reduced_to: 40 - symbol: In # 41 coordinates: [ 0.636563490000000, 0.120043820000000, 0.586449710000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.136563490000000, 0.379956180000000, 0.413550290000000 ] mass: 114.818000 reduced_to: 42 - symbol: In # 43 coordinates: [ 0.863436510000000, 0.379956180000000, 0.086449710000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 44 coordinates: [ 0.363436510000000, 0.120043820000000, 0.913550290000000 ] mass: 114.818000 reduced_to: 44 - symbol: In # 45 coordinates: [ 0.363436510000000, 0.879956180000000, 0.413550290000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.863436510000000, 0.620043820000000, 0.586449710000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 47 coordinates: [ 0.136563490000000, 0.620043820000000, 0.913550290000000 ] mass: 114.818000 reduced_to: 47 - symbol: In # 48 coordinates: [ 0.636563490000000, 0.879956180000000, 0.086449710000000 ] mass: 114.818000 reduced_to: 48 - symbol: Te # 49 coordinates: [ 0.779103920000000, 0.011522830000000, 0.661309000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.279103920000000, 0.488477170000000, 0.338691000000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.720896080000000, 0.488477170000000, 0.161309000000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.220896080000000, 0.011522830000000, 0.838691000000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.220896080000000, 0.988477170000000, 0.338691000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.720896080000000, 0.511522830000000, 0.661309000000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.279103920000000, 0.511522830000000, 0.838691000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.779103920000000, 0.988477170000000, 0.161309000000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.760608140000000, 0.126723300000000, 0.434407340000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.260608140000000, 0.373276700000000, 0.565592660000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.739391860000000, 0.373276700000000, 0.934407340000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 60 coordinates: [ 0.239391860000000, 0.126723300000000, 0.065592660000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 61 coordinates: [ 0.239391860000000, 0.873276700000000, 0.565592660000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.739391860000000, 0.626723300000000, 0.434407340000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 63 coordinates: [ 0.260608140000000, 0.626723300000000, 0.065592660000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 64 coordinates: [ 0.760608140000000, 0.873276700000000, 0.934407340000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.762186950000000, 0.238483740000000, 0.653315150000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.262186950000000, 0.261516260000000, 0.346684850000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 67 coordinates: [ 0.737813050000000, 0.261516260000000, 0.153315150000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.237813050000000, 0.238483740000000, 0.846684850000000 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 69 coordinates: [ 0.237813050000000, 0.761516260000000, 0.346684850000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.737813050000000, 0.738483740000000, 0.653315150000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 71 coordinates: [ 0.262186950000000, 0.738483740000000, 0.846684850000000 ] mass: 127.600000 reduced_to: 71 - symbol: Te # 72 coordinates: [ 0.762186950000000, 0.761516260000000, 0.153315150000000 ] mass: 127.600000 reduced_to: 72 - symbol: Te # 73 coordinates: [ 0.750489850000000, 0.125721950000000, 0.915512470000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.250489850000000, 0.374278050000000, 0.084487530000000 ] mass: 127.600000 reduced_to: 74 - symbol: Te # 75 coordinates: [ 0.749510150000000, 0.374278050000000, 0.415512470000000 ] mass: 127.600000 reduced_to: 75 - symbol: Te # 76 coordinates: [ 0.249510150000000, 0.125721950000000, 0.584487530000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 77 coordinates: [ 0.249510150000000, 0.874278050000000, 0.084487530000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.749510150000000, 0.625721950000000, 0.915512470000000 ] mass: 127.600000 reduced_to: 78 - symbol: Te # 79 coordinates: [ 0.250489850000000, 0.625721950000000, 0.584487530000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.750489850000000, 0.874278050000000, 0.415512470000000 ] mass: 127.600000 reduced_to: 80supercell: lattice: - [ 7.205571200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.327872840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.596254309999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - 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