# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/caaf3127-1bf1-43f2-ae47-1920d62e8598/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 Ga2S3 / Cc (9) / materials id 32616](https://mdr.nims.go.jp/datasets/ded93f6d-80e7-443f-9690-378d80aa330f) ## 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: "Cc" number: 9 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: - [ 3.169614245000000, -5.561852655000000, -0.010632070000000 ] # a - [ 3.169614245000000, 5.561852655000000, -0.010632070000000 ] # b - [ -2.011861160000000, 0.000000000000000, 5.987848360000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.851786720000000, 0.020296580000000, 0.003044290000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.157911320000000, 0.651251160000000, 0.999485340000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.020296580000000, 0.851786720000000, 0.503044290000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.651251160000000, 0.157911320000000, 0.499485340000000 ] mass: 69.723000 - symbol: S # 5 coordinates: [ 0.218345370000000, 0.386299370000000, 0.141546380000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.853677060000000, 0.694976360000000, 0.117787440000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.694976360000000, 0.853677060000000, 0.617787440000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.534988950000000, 0.047138190000000, 0.113136550000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.386299370000000, 0.218345370000000, 0.641546380000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.047138190000000, 0.534988950000000, 0.613136550000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.157925891362280, -0.089898102487578, 0.053061625460093 ] # a* - [ 0.157925891362280, 0.089898102487578, 0.053061625460093 ] # b* - [ 0.000560828875692, 0.000000000000000, 0.167193330499173 ] # c*unit_cell: lattice: - [ 6.339228490000000, 0.000000000000000, -0.021264140000000 ] # a - [ 0.000000000000000, 11.123705310000000, 0.000000000000000 ] # b - [ -2.011861160000000, 0.000000000000000, 5.987848360000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.936041650000000, 0.084254930000000, 0.003044290000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.404581240000000, 0.246669920000000, 0.999485340000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.436041650000000, 0.415745070000000, 0.503044290000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.904581240000000, 0.253330080000000, 0.499485340000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.436041650000000, 0.584254930000000, 0.003044290000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.904581240000000, 0.746669920000000, 0.999485340000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.936041650000000, 0.915745070000000, 0.503044290000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.404581240000000, 0.753330080000000, 0.499485340000000 ] mass: 69.723000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.302322370000000, 0.083977000000000, 0.141546380000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.274326710000000, 0.420649650000000, 0.117787440000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.274326710000000, 0.579350350000000, 0.617787440000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.791063570000000, 0.256074620000000, 0.113136550000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.802322370000000, 0.416023000000000, 0.641546380000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.291063570000000, 0.243925380000000, 0.613136550000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.802322370000000, 0.583977000000000, 0.141546380000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.774326710000000, 0.920649650000000, 0.117787440000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 17 coordinates: [ 0.774326710000000, 0.079350350000000, 0.617787440000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 18 coordinates: [ 0.291063570000000, 0.756074620000000, 0.113136550000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 19 coordinates: [ 0.302322370000000, 0.916023000000000, 0.641546380000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 20 coordinates: [ 0.791063570000000, 0.743925380000000, 0.613136550000000 ] mass: 32.065000 reduced_to: 14supercell: lattice: - [ 12.678456980000000, 0.000000000000000, -0.042528280000000 ] # a - [ 0.000000000000000, 11.123705310000000, 0.000000000000000 ] # b - [ -4.023722320000000, 0.000000000000000, 11.975696720000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.468020825000000, 0.084254930000000, 0.001522145000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.968020825000000, 0.084254930000000, 0.001522145000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.468020825000000, 0.084254930000000, 0.501522145000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.968020825000000, 0.084254930000000, 0.501522145000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.202290620000000, 0.246669920000000, 0.499742670000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.702290620000000, 0.246669920000000, 0.499742670000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.202290620000000, 0.246669920000000, 0.999742670000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.702290620000000, 0.246669920000000, 0.999742670000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.218020825000000, 0.415745070000000, 0.251522145000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.718020825000000, 0.415745070000000, 0.251522145000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.218020825000000, 0.415745070000000, 0.751522145000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.718020825000000, 0.415745070000000, 0.751522145000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.452290620000000, 0.253330080000000, 0.249742670000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.952290620000000, 0.253330080000000, 0.249742670000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.452290620000000, 0.253330080000000, 0.749742670000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.952290620000000, 0.253330080000000, 0.749742670000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.218020825000000, 0.584254930000000, 0.001522145000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.718020825000000, 0.584254930000000, 0.001522145000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.218020825000000, 0.584254930000000, 0.501522145000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.718020825000000, 0.584254930000000, 0.501522145000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.452290620000000, 0.746669920000000, 0.499742670000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 22 coordinates: [ 0.952290620000000, 0.746669920000000, 0.499742670000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 23 coordinates: [ 0.452290620000000, 0.746669920000000, 0.999742670000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 24 coordinates: [ 0.952290620000000, 0.746669920000000, 0.999742670000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 25 coordinates: [ 0.468020825000000, 0.915745070000000, 0.251522145000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.968020825000000, 0.915745070000000, 0.251522145000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.468020825000000, 0.915745070000000, 0.751522145000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.968020825000000, 0.915745070000000, 0.751522145000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.202290620000000, 0.753330080000000, 0.249742670000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 30 coordinates: [ 0.702290620000000, 0.753330080000000, 0.249742670000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 31 coordinates: [ 0.202290620000000, 0.753330080000000, 0.749742670000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 32 coordinates: [ 0.702290620000000, 0.753330080000000, 0.749742670000000 ] mass: 69.723000 reduced_to: 13 - symbol: S # 33 coordinates: [ 0.151161185000000, 0.083977000000000, 0.070773190000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.651161185000000, 0.083977000000000, 0.070773190000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.151161185000000, 0.083977000000000, 0.570773190000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.651161185000000, 0.083977000000000, 0.570773190000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.137163355000000, 0.420649650000000, 0.058893720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.637163355000000, 0.420649650000000, 0.058893720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.137163355000000, 0.420649650000000, 0.558893720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.637163355000000, 0.420649650000000, 0.558893720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.137163355000000, 0.579350350000000, 0.308893720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.637163355000000, 0.579350350000000, 0.308893720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.137163355000000, 0.579350350000000, 0.808893720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.637163355000000, 0.579350350000000, 0.808893720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.395531785000000, 0.256074620000000, 0.056568275000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.895531785000000, 0.256074620000000, 0.056568275000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.395531785000000, 0.256074620000000, 0.556568275000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.895531785000000, 0.256074620000000, 0.556568275000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.401161185000000, 0.416023000000000, 0.320773190000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.901161185000000, 0.416023000000000, 0.320773190000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.401161185000000, 0.416023000000000, 0.820773190000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.901161185000000, 0.416023000000000, 0.820773190000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.145531785000000, 0.243925380000000, 0.306568275000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.645531785000000, 0.243925380000000, 0.306568275000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.145531785000000, 0.243925380000000, 0.806568275000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.645531785000000, 0.243925380000000, 0.806568275000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.401161185000000, 0.583977000000000, 0.070773190000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.901161185000000, 0.583977000000000, 0.070773190000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.401161185000000, 0.583977000000000, 0.570773190000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.901161185000000, 0.583977000000000, 0.570773190000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.387163355000000, 0.920649650000000, 0.058893720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.887163355000000, 0.920649650000000, 0.058893720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.387163355000000, 0.920649650000000, 0.558893720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.887163355000000, 0.920649650000000, 0.558893720000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 65 coordinates: [ 0.387163355000000, 0.079350350000000, 0.308893720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.887163355000000, 0.079350350000000, 0.308893720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 67 coordinates: [ 0.387163355000000, 0.079350350000000, 0.808893720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 68 coordinates: [ 0.887163355000000, 0.079350350000000, 0.808893720000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 69 coordinates: [ 0.145531785000000, 0.756074620000000, 0.056568275000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.645531785000000, 0.756074620000000, 0.056568275000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 71 coordinates: [ 0.145531785000000, 0.756074620000000, 0.556568275000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 72 coordinates: [ 0.645531785000000, 0.756074620000000, 0.556568275000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 73 coordinates: [ 0.151161185000000, 0.916023000000000, 0.320773190000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.651161185000000, 0.916023000000000, 0.320773190000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 75 coordinates: [ 0.151161185000000, 0.916023000000000, 0.820773190000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 76 coordinates: [ 0.651161185000000, 0.916023000000000, 0.820773190000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 77 coordinates: [ 0.395531785000000, 0.743925380000000, 0.306568275000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 78 coordinates: [ 0.895531785000000, 0.743925380000000, 0.306568275000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 79 coordinates: [ 0.395531785000000, 0.743925380000000, 0.806568275000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 80 coordinates: [ 0.895531785000000, 0.743925380000000, 0.806568275000000 ] mass: 32.065000 reduced_to: 53born_effective_charge:- # 1 (Ga) - [ 2.757955880000000, -0.478320950000000, -0.187065370000000 ] - [ 0.669467790000000, 2.594054110000000, 0.050944630000000 ] - [ -0.307873690000000, 0.040089470000000, 2.693535390000000 ]- # 2 (Ga) - [ 2.612633060000000, 0.544845480000000, 0.096207650000000 ] - [ -0.506432820000000, 2.639318250000000, -0.331898920000000 ] - [ 0.207681100000000, 0.335583110000000, 2.724391340000000 ]- # 3 (Ga) - [ 2.757955880000000, 0.478320950000000, -0.187065370000000 ] - [ -0.669467790000000, 2.594054110000000, -0.050944630000000 ] - [ -0.307873690000000, -0.040089470000000, 2.693535390000000 ]- # 4 (Ga) - [ 2.612633060000000, -0.544845480000000, 0.096207650000000 ] - [ 0.506432820000000, 2.639318250000000, 0.331898920000000 ] - [ 0.207681100000000, -0.335583110000000, 2.724391340000000 ]- # 5 (S) - [ -2.152808320000000, -0.485056710000000, -0.042334490000000 ] - [ -0.506034410000000, -1.594070240000000, 0.041691880000000 ] - [ -0.092561730000000, -0.076395000000000, -1.177817480000000 ]- # 6 (S) - [ -1.060402590000000, -0.159106450000000, 0.373356490000000 ] - [ -0.038311560000000, -2.318541520000000, 0.123197940000000 ] - [ 0.459025930000000, -0.069306480000000, -2.226727720000000 ]- # 7 (S) - [ -1.060402590000000, 0.159106450000000, 0.373356490000000 ] - [ 0.038311560000000, -2.318541520000000, -0.123197940000000 ] - [ 0.459025930000000, 0.069306480000000, -2.226727720000000 ]- # 8 (S) - [ -2.157378020000000, 0.610458930000000, -0.240164290000000 ] - [ 0.478333180000000, -1.320760610000000, -0.423413520000000 ] - [ -0.266271600000000, -0.450466010000000, -2.013381520000000 ]- # 9 (S) - [ -2.152808320000000, 0.485056710000000, -0.042334490000000 ] - [ 0.506034410000000, -1.594070240000000, -0.041691880000000 ] - [ -0.092561730000000, 0.076395000000000, -1.177817480000000 ]- # 10 (S) - [ -2.157378020000000, -0.610458930000000, -0.240164290000000 ] - [ -0.478333180000000, -1.320760610000000, 0.423413520000000 ] - [ -0.266271600000000, 0.450466010000000, -2.013381520000000 ]dielectric_constant: - [ 6.602556940000000, 0.000000000000000, -0.097835310000000 ] - [ 0.000000000000000, 6.553559600000000, 0.000000000000000 ] - [ -0.097781620000000, 0.000000000000000, 6.955457660000000 ]displacements:- atom: 1 displacement: [ 0.0099999437413672, 0.0000000000000000, -0.0000335435461971 ] forces: - [ -0.1404881900000000, -0.0045693800000000, -0.0243381900000000 ] - [ 0.0006187400000000, -0.0016319700000000, -0.0003474500000000 ] - [ -0.0037169100000000, -0.0006377500000000, -0.0021149900000000 ] - [ -0.0029702000000000, -0.0004605200000000, 0.0010225000000000 ] - [ -0.0005107400000000, 0.0006996500000000, 0.0000383000000000 ] - [ -0.0003440200000000, -0.0005346200000000, 0.0002119900000000 ] - [ 0.0061553200000000, -0.0023069600000000, 0.0011036800000000 ] - [ 0.0090716500000000, 0.0143097500000000, -0.0059101900000000 ] - [ -0.0009616000000000, 0.0007038700000000, -0.0004982400000000 ] - [ -0.0029775200000000, 0.0007920200000000, 0.0015048100000000 ] - [ -0.0029812300000000, 0.0000806900000000, 0.0000644900000000 ] - [ -0.0009585500000000, 0.0022486500000000, -0.0004986800000000 ] - [ -0.0028616400000000, 0.0002154700000000, -0.0084086800000000 ] - [ 0.0004083100000000, 0.0004429800000000, 0.0019027200000000 ] - [ -0.0033543100000000, -0.0002914400000000, -0.0028797800000000 ] - [ 0.0005710800000000, -0.0003365000000000, 0.0001262500000000 ] - [ -0.0008564300000000, -0.0009086100000000, 0.0002344300000000 ] - [ -0.0008547600000000, 0.0011131800000000, -0.0010151600000000 ] - [ -0.0021301900000000, -0.0004041900000000, -0.0005173600000000 ] - [ -0.0021310500000000, -0.0000757800000000, -0.0002759400000000 ] - [ -0.0020402400000000, 0.0000972800000000, -0.0012516200000000 ] - [ -0.0004615300000000, 0.0002320600000000, 0.0002000500000000 ] - [ -0.0072452100000000, 0.0039976800000000, 0.0039833600000000 ] - [ 0.0001097600000000, -0.0003976000000000, -0.0001947800000000 ] - [ -0.0044525100000000, -0.0003745800000000, -0.0070132800000000 ] - [ -0.0014424100000000, -0.0003914200000000, 0.0001042100000000 ] - [ -0.0044471700000000, 0.0004937200000000, -0.0035545100000000 ] - 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