# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1330fa84-ad10-44f3-a86d-d58d094d7eae/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 Ga2Te3 / Cc (9) / materials id 38970](https://mdr.nims.go.jp/datasets/56477351-e3b7-4aa8-8568-f8575340e027) ## 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: - [ 3.584484070000000, -6.271274175000000, -0.010856740000000 ] # a - [ 3.584484070000000, 6.271274175000000, -0.010856740000000 ] # b - [ -2.286320260000000, 0.000000000000000, 6.795290280000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.471380150000000, 0.646754990000000, 0.877905150000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.780103280000000, 0.283110640000000, 0.873252040000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.646754990000000, 0.471380150000000, 0.377905150000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.283110640000000, 0.780103280000000, 0.373252040000000 ] mass: 69.723000 - symbol: Te # 5 coordinates: [ 0.853029890000000, 0.017661310000000, 0.025281470000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.459406670000000, 0.307054350000000, 0.989365270000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.307054350000000, 0.459406670000000, 0.489365270000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.155724490000000, 0.692438150000000, 0.984196100000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.017661310000000, 0.853029890000000, 0.525281470000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.692438150000000, 0.155724490000000, 0.484196100000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.139632382915103, -0.079728614321028, 0.046980236731091 ] # a* - [ 0.139632382915103, 0.079728614321028, 0.046980236731091 ] # b* - [ 0.000446177400648, 0.000000000000000, 0.147310867260060 ] # c*unit_cell: lattice: - [ 7.168968140000000, 0.000000000000000, -0.021713480000000 ] # a - [ 0.000000000000000, 12.542548350000001, 0.000000000000000 ] # b - [ -2.286320260000000, 0.000000000000000, 6.795290280000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.559067570000000, 0.087687420000000, 0.877905150000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.031606960000000, 0.251503680000000, 0.873252040000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.059067570000000, 0.412312580000000, 0.377905150000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.531606960000000, 0.248496320000000, 0.373252040000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.059067570000000, 0.587687420000000, 0.877905150000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.531606960000000, 0.751503680000000, 0.873252040000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.559067570000000, 0.912312580000000, 0.377905150000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.031606960000000, 0.748496320000000, 0.373252040000000 ] mass: 69.723000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.435345600000000, 0.582315710000000, 0.025281470000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.883230510000000, 0.423823840000000, 0.989365270000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.883230510000000, 0.576176160000000, 0.489365270000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.424081320000000, 0.268356830000000, 0.984196100000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.435345600000000, 0.417684290000000, 0.525281470000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.924081320000000, 0.231643170000000, 0.484196100000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.935345600000000, 0.082315710000000, 0.025281470000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 16 coordinates: [ 0.383230510000000, 0.923823840000000, 0.989365270000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 17 coordinates: [ 0.383230510000000, 0.076176160000000, 0.489365270000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 18 coordinates: [ 0.924081320000000, 0.768356830000000, 0.984196100000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 19 coordinates: [ 0.935345600000000, 0.917684290000000, 0.525281470000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 20 coordinates: [ 0.424081320000000, 0.731643170000000, 0.484196100000000 ] mass: 127.600000 reduced_to: 14supercell: lattice: - [ 14.337936279999999, 0.000000000000000, -0.043426960000000 ] # a - [ 0.000000000000000, 12.542548350000001, 0.000000000000000 ] # b - [ -4.572640520000000, 0.000000000000000, 13.590580559999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.279533785000000, 0.087687420000000, 0.438952575000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.779533785000000, 0.087687420000000, 0.438952575000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.279533785000000, 0.087687420000000, 0.938952575000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.779533785000000, 0.087687420000000, 0.938952575000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.015803480000000, 0.251503680000000, 0.436626020000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.515803480000000, 0.251503680000000, 0.436626020000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.015803480000000, 0.251503680000000, 0.936626020000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.515803480000000, 0.251503680000000, 0.936626020000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.029533785000000, 0.412312580000000, 0.188952575000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.529533785000000, 0.412312580000000, 0.188952575000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.029533785000000, 0.412312580000000, 0.688952575000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.529533785000000, 0.412312580000000, 0.688952575000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.265803480000000, 0.248496320000000, 0.186626020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.765803480000000, 0.248496320000000, 0.186626020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.265803480000000, 0.248496320000000, 0.686626020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.765803480000000, 0.248496320000000, 0.686626020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.029533785000000, 0.587687420000000, 0.438952575000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.529533785000000, 0.587687420000000, 0.438952575000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.029533785000000, 0.587687420000000, 0.938952575000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.529533785000000, 0.587687420000000, 0.938952575000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.265803480000000, 0.751503680000000, 0.436626020000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 22 coordinates: [ 0.765803480000000, 0.751503680000000, 0.436626020000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 23 coordinates: [ 0.265803480000000, 0.751503680000000, 0.936626020000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 24 coordinates: [ 0.765803480000000, 0.751503680000000, 0.936626020000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 25 coordinates: [ 0.279533785000000, 0.912312580000000, 0.188952575000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.779533785000000, 0.912312580000000, 0.188952575000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.279533785000000, 0.912312580000000, 0.688952575000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.779533785000000, 0.912312580000000, 0.688952575000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.015803480000000, 0.748496320000000, 0.186626020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 30 coordinates: [ 0.515803480000000, 0.748496320000000, 0.186626020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 31 coordinates: [ 0.015803480000000, 0.748496320000000, 0.686626020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 32 coordinates: [ 0.515803480000000, 0.748496320000000, 0.686626020000000 ] mass: 69.723000 reduced_to: 13 - symbol: Te # 33 coordinates: [ 0.217672800000000, 0.582315710000000, 0.012640735000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.717672800000000, 0.582315710000000, 0.012640735000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.217672800000000, 0.582315710000000, 0.512640735000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.717672800000000, 0.582315710000000, 0.512640735000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.441615255000000, 0.423823840000000, 0.494682635000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.941615255000000, 0.423823840000000, 0.494682635000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.441615255000000, 0.423823840000000, 0.994682635000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.941615255000000, 0.423823840000000, 0.994682635000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.441615255000000, 0.576176160000000, 0.244682635000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.941615255000000, 0.576176160000000, 0.244682635000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.441615255000000, 0.576176160000000, 0.744682635000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.941615255000000, 0.576176160000000, 0.744682635000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.212040660000000, 0.268356830000000, 0.492098050000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.712040660000000, 0.268356830000000, 0.492098050000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.212040660000000, 0.268356830000000, 0.992098050000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.712040660000000, 0.268356830000000, 0.992098050000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.217672800000000, 0.417684290000000, 0.262640735000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.717672800000000, 0.417684290000000, 0.262640735000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.217672800000000, 0.417684290000000, 0.762640735000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.717672800000000, 0.417684290000000, 0.762640735000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.462040660000000, 0.231643170000000, 0.242098050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.962040660000000, 0.231643170000000, 0.242098050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.462040660000000, 0.231643170000000, 0.742098050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.962040660000000, 0.231643170000000, 0.742098050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.467672800000000, 0.082315710000000, 0.012640735000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 58 coordinates: [ 0.967672800000000, 0.082315710000000, 0.012640735000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 59 coordinates: [ 0.467672800000000, 0.082315710000000, 0.512640735000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 60 coordinates: [ 0.967672800000000, 0.082315710000000, 0.512640735000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 61 coordinates: [ 0.191615255000000, 0.923823840000000, 0.494682635000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 62 coordinates: [ 0.691615255000000, 0.923823840000000, 0.494682635000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 63 coordinates: [ 0.191615255000000, 0.923823840000000, 0.994682635000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 64 coordinates: [ 0.691615255000000, 0.923823840000000, 0.994682635000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 65 coordinates: [ 0.191615255000000, 0.076176160000000, 0.244682635000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 66 coordinates: [ 0.691615255000000, 0.076176160000000, 0.244682635000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 67 coordinates: [ 0.191615255000000, 0.076176160000000, 0.744682635000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 68 coordinates: [ 0.691615255000000, 0.076176160000000, 0.744682635000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 69 coordinates: [ 0.462040660000000, 0.768356830000000, 0.492098050000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 70 coordinates: [ 0.962040660000000, 0.768356830000000, 0.492098050000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 71 coordinates: [ 0.462040660000000, 0.768356830000000, 0.992098050000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 72 coordinates: [ 0.962040660000000, 0.768356830000000, 0.992098050000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 73 coordinates: [ 0.467672800000000, 0.917684290000000, 0.262640735000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 74 coordinates: [ 0.967672800000000, 0.917684290000000, 0.262640735000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 75 coordinates: [ 0.467672800000000, 0.917684290000000, 0.762640735000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 76 coordinates: [ 0.967672800000000, 0.917684290000000, 0.762640735000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 77 coordinates: [ 0.212040660000000, 0.731643170000000, 0.242098050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 78 coordinates: [ 0.712040660000000, 0.731643170000000, 0.242098050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 79 coordinates: [ 0.212040660000000, 0.731643170000000, 0.742098050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 80 coordinates: [ 0.712040660000000, 0.731643170000000, 0.742098050000000 ] mass: 127.600000 reduced_to: 53born_effective_charge:- # 1 (Ga) - [ 2.766232980000000, -0.520318640000000, -0.005878690000000 ] - [ 0.801262970000000, 2.640570480000000, -0.039721230000000 ] - [ -0.108085600000000, 0.111923540000000, 2.840257830000000 ]- # 2 (Ga) - [ 2.672920950000000, 0.520196690000000, 0.027588770000000 ] - [ -0.608944700000000, 2.619018550000000, -0.449237350000000 ] - [ 0.037515670000000, 0.432593250000000, 2.907033050000000 ]- # 3 (Ga) - [ 2.766232980000000, 0.520318640000000, -0.005878690000000 ] - [ -0.801262970000000, 2.640570480000000, 0.039721230000000 ] - [ -0.108085600000000, -0.111923540000000, 2.840257830000000 ]- # 4 (Ga) - [ 2.672920950000000, -0.520196690000000, 0.027588770000000 ] - [ 0.608944700000000, 2.619018550000000, 0.449237350000000 ] - [ 0.037515670000000, -0.432593250000000, 2.907033050000000 ]- # 5 (Te) - [ -2.427481830000000, -0.194869680000000, -0.142319610000000 ] - [ -0.333975370000000, -1.726424570000000, 0.105636970000000 ] - [ -0.124225900000000, -0.354631090000000, -1.652359410000000 ]- # 6 (Te) - [ -0.885572200000000, -0.082972640000000, 0.510760340000000 ] - [ 0.129137560000000, -2.425722020000000, 0.191925130000000 ] - [ 0.654243870000000, -0.237150280000000, -2.709468260000000 ]- # 7 (Te) - [ -0.885572200000000, 0.082972640000000, 0.510760340000000 ] - [ -0.129137560000000, -2.425722020000000, -0.191925130000000 ] - [ 0.654243870000000, 0.237150280000000, -2.709468260000000 ]- # 8 (Te) - [ -2.126099900000000, 0.654971940000000, -0.390150810000000 ] - [ 0.477245630000000, -1.107442440000000, -0.736664020000000 ] - [ -0.459448040000000, -0.752365720000000, -1.385463210000000 ]- # 9 (Te) - [ -2.427481830000000, 0.194869680000000, -0.142319610000000 ] - [ 0.333975370000000, -1.726424570000000, -0.105636970000000 ] - [ -0.124225900000000, 0.354631090000000, -1.652359410000000 ]- # 10 (Te) - [ -2.126099900000000, -0.654971940000000, -0.390150810000000 ] - [ -0.477245630000000, -1.107442440000000, 0.736664020000000 ] - [ -0.459448040000000, 0.752365720000000, -1.385463210000000 ]dielectric_constant: - [ 15.080173840000000, 0.000000000000000, -1.061055420000000 ] - [ 0.000000000000000, 15.906110660000000, 0.000000000000000 ] - [ -1.060499230000000, 0.000000000000000, 20.043529199999998 ]displacements:- atom: 1 displacement: [ 0.0099999541317066, 0.0000000000000000, -0.0000302880135327 ] forces: - [ -0.0761634800000000, -0.0302154500000000, -0.0314686300000000 ] - [ 0.0151981100000000, -0.0285076100000000, -0.0133808200000000 ] - [ 0.0130240600000000, -0.0280427300000000, -0.0142953700000000 ] - [ 0.0135368200000000, -0.0278482900000000, -0.0126036600000000 ] - [ 0.0270306000000000, -0.0182702000000000, -0.0215136000000000 ] - [ 0.0283505000000000, -0.0098635000000000, -0.0252181200000000 ] - [ 0.0242860400000000, -0.0167218200000000, -0.0218336100000000 ] - [ 0.0243623100000000, -0.0174985000000000, -0.0216647300000000 ] - [ 0.0140261900000000, 0.0277706100000000, -0.0133698700000000 ] - [ 0.0147268400000000, 0.0287424200000000, -0.0131529700000000 ] - [ 0.0147248100000000, 0.0280194200000000, -0.0132982300000000 ] - [ 0.0140296000000000, 0.0279411400000000, -0.0127630300000000 ] - [ 0.0225875700000000, 0.0164299800000000, -0.0234215500000000 ] - [ 0.0245266600000000, 0.0168960600000000, -0.0218074900000000 ] - [ 0.0232704800000000, 0.0174031400000000, -0.0259849100000000 ] - [ 0.0245232800000000, 0.0173290900000000, -0.0211076300000000 ] - [ 0.0151551000000000, -0.0279385100000000, -0.0132649400000000 ] - [ 0.0151570400000000, -0.0273928600000000, -0.0137489200000000 ] - [ 0.0143906100000000, -0.0279080600000000, -0.0135165100000000 ] - [ 0.0143968800000000, -0.0275698900000000, -0.0135208900000000 ] - [ 0.0200207900000000, -0.0150843800000000, -0.0196900800000000 ] - [ 0.0241559500000000, -0.0174015900000000, -0.0220695400000000 ] - [ 0.0232427800000000, -0.0170141700000000, -0.0226774700000000 ] - [ 0.0241551900000000, -0.0170577900000000, -0.0219118200000000 ] - [ 0.0126916700000000, 0.0285735800000000, -0.0151500100000000 ] - 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