# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c31d5e98-de50-4624-8bc9-3a9157d72fa6/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 SiH / P-3m1 (164) / materials id 29803](https://mdr.nims.go.jp/datasets/e3141311-cd1f-48ef-9771-f8efa1dd78c1) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.861517660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.930758830000000, 3.344172390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.804078310000000 ] # c points: - symbol: H # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612227180000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.387772820000000 ] mass: 1.007940 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.925634550000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074365450000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.258965538435476, 0.149513823358849, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.299027646717698, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.208156473619182 ] # c*unit_cell: lattice: - [ 3.861517660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.930758830000000, 3.344172390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.804078310000000 ] # c points: - symbol: H # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612227180000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.387772820000000 ] mass: 1.007940 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.925634550000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074365450000000 ] mass: 28.085500 reduced_to: 4supercell: lattice: - [ 11.584552980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.792276490000000, 10.032517170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.412234930000000 ] # c points: - symbol: H # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.204075726666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.537409060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.870742393333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.129257606666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.462590940000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.795924273333333 ] mass: 1.007940 reduced_to: 28 - symbol: Si # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.308544850000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.641878183333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.975211516666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.024788483333333 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.358121816666667 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.691455150000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.691455150000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.691455150000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.691455150000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.691455150000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.691455150000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.691455150000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.691455150000000 ] mass: 28.085500 reduced_to: 82 - symbol: Si # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.691455150000000 ] mass: 28.085500 reduced_to: 82born_effective_charge:- # 1 (H) - [ -0.194283280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.194283280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.349096820000000 ]- # 2 (H) - [ -0.194283280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.194283280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.349096820000000 ]- # 3 (Si) - [ 0.194283280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.194283280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.349096820000000 ]- # 4 (Si) - [ 0.194283280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.194283280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.349096820000000 ]dielectric_constant: - [ 10.356233280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.356233280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.901682460000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0132699800000000, 0.0000031300000000, -0.0029923900000000 ] - [ 0.0001693300000000, 0.0000885300000000, -0.0034831800000000 ] - [ 0.0001689300000000, -0.0000880900000000, -0.0033508300000000 ] - [ -0.0000357600000000, -0.0000298500000000, -0.0034204600000000 ] - [ -0.0000352200000000, 0.0000296200000000, -0.0034123800000000 ] - [ 0.0000318900000000, -0.0000005000000000, -0.0034167000000000 ] - [ -0.0000342500000000, -0.0002071500000000, -0.0034863500000000 ] - [ 0.0000316600000000, 0.0000003900000000, -0.0034164200000000 ] - [ -0.0000364800000000, 0.0002059000000000, -0.0033459400000000 ] - [ 0.0000477800000000, 0.0000011700000000, -0.0034172600000000 ] - [ 0.0000272300000000, 0.0000150900000000, -0.0033088900000000 ] - [ 0.0000261500000000, -0.0000146100000000, -0.0035247200000000 ] - [ -0.0000085600000000, -0.0000035200000000, -0.0034067200000000 ] - [ -0.0000079800000000, 0.0000033300000000, -0.0034263600000000 ] - [ 0.0000096700000000, -0.0000005400000000, -0.0034167500000000 ] - [ -0.0000054900000000, -0.0000366300000000, -0.0032983400000000 ] - [ 0.0000092800000000, 0.0000004000000000, -0.0034165500000000 ] - [ -0.0000076900000000, 0.0000353400000000, -0.0035337400000000 ] - [ 0.0000477800000000, 0.0000006600000000, -0.0034159800000000 ] - [ 0.0000271400000000, 0.0000168700000000, -0.0034143700000000 ] - [ 0.0000262600000000, -0.0000163700000000, -0.0034188100000000 ] - [ -0.0000075000000000, -0.0000042000000000, -0.0034140700000000 ] - [ -0.0000059600000000, 0.0000044300000000, -0.0034190500000000 ] - [ 0.0000095400000000, -0.0000005200000000, -0.0034166300000000 ] - [ -0.0000071100000000, -0.0000356400000000, -0.0034112200000000 ] - [ 0.0000094300000000, 0.0000004300000000, -0.0034164400000000 ] - [ -0.0000091600000000, 0.0000345600000000, -0.0034206100000000 ] - [ 0.0003069100000000, -0.0001915500000000, 0.0030518700000000 ] - [ 0.0000103500000000, -0.0000003400000000, 0.0034165600000000 ] - [ 0.0003033700000000, 0.0001916800000000, 0.0037828300000000 ] - [ -0.0000267600000000, 0.0000001900000000, 0.0034161700000000 ] - [ 0.0000023100000000, 0.0000091600000000, 0.0034043900000000 ] - [ 0.0000029300000000, -0.0000090900000000, 0.0034286500000000 ] - [ 0.0000055300000000, -0.0000033000000000, 0.0034090500000000 ] - [ 0.0000044600000000, 0.0000029100000000, 0.0034244200000000 ] - [ -0.0000132100000000, -0.0000012500000000, 0.0034160600000000 ] - 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