# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e03e8c41-b46c-4791-b9b0-b953972dd2c2/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 P2Pt / Pa-3 (205) / materials id 730](https://mdr.nims.go.jp/datasets/bebb0f5f-1efc-46b6-8632-5b00bb71f18d) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.690234070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690234070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690234070000000 ] # c points: - symbol: P # 1 coordinates: [ 0.389144120000000, 0.389144120000000, 0.389144120000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.110855880000000, 0.610855880000000, 0.889144120000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.889144120000000, 0.110855880000000, 0.610855880000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.610855880000000, 0.889144120000000, 0.110855880000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.610855880000000, 0.610855880000000, 0.610855880000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.889144120000000, 0.389144120000000, 0.110855880000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.110855880000000, 0.889144120000000, 0.389144120000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.389144120000000, 0.110855880000000, 0.889144120000000 ] mass: 30.973762 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.175739695010473, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.175739695010473, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175739695010473 ] # c*unit_cell: lattice: - [ 5.690234070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690234070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690234070000000 ] # c points: - symbol: P # 1 coordinates: [ 0.389144120000000, 0.389144120000000, 0.389144120000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.110855880000000, 0.610855880000000, 0.889144120000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.889144120000000, 0.110855880000000, 0.610855880000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.610855880000000, 0.889144120000000, 0.110855880000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.610855880000000, 0.610855880000000, 0.610855880000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.889144120000000, 0.389144120000000, 0.110855880000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.110855880000000, 0.889144120000000, 0.389144120000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.389144120000000, 0.110855880000000, 0.889144120000000 ] mass: 30.973762 reduced_to: 8 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 10 - symbol: Pt # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 11 - symbol: Pt # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 12supercell: lattice: - [ 11.380468140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.380468140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.380468140000000 ] # c points: - symbol: P # 1 coordinates: [ 0.194572060000000, 0.194572060000000, 0.194572060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.694572060000000, 0.194572060000000, 0.194572060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.194572060000000, 0.694572060000000, 0.194572060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.694572060000000, 0.694572060000000, 0.194572060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.194572060000000, 0.194572060000000, 0.694572060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.694572060000000, 0.194572060000000, 0.694572060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.194572060000000, 0.694572060000000, 0.694572060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.694572060000000, 0.694572060000000, 0.694572060000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.055427940000000, 0.305427940000000, 0.444572060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.555427940000000, 0.305427940000000, 0.444572060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.055427940000000, 0.805427940000000, 0.444572060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.555427940000000, 0.805427940000000, 0.444572060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.055427940000000, 0.305427940000000, 0.944572060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.555427940000000, 0.305427940000000, 0.944572060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 15 coordinates: [ 0.055427940000000, 0.805427940000000, 0.944572060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.555427940000000, 0.805427940000000, 0.944572060000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 17 coordinates: [ 0.444572060000000, 0.055427940000000, 0.305427940000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.944572060000000, 0.055427940000000, 0.305427940000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.444572060000000, 0.555427940000000, 0.305427940000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.944572060000000, 0.555427940000000, 0.305427940000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.444572060000000, 0.055427940000000, 0.805427940000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 22 coordinates: [ 0.944572060000000, 0.055427940000000, 0.805427940000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 23 coordinates: [ 0.444572060000000, 0.555427940000000, 0.805427940000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 24 coordinates: [ 0.944572060000000, 0.555427940000000, 0.805427940000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 25 coordinates: [ 0.305427940000000, 0.444572060000000, 0.055427940000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.805427940000000, 0.444572060000000, 0.055427940000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.305427940000000, 0.944572060000000, 0.055427940000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.805427940000000, 0.944572060000000, 0.055427940000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.305427940000000, 0.444572060000000, 0.555427940000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.805427940000000, 0.444572060000000, 0.555427940000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 31 coordinates: [ 0.305427940000000, 0.944572060000000, 0.555427940000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.805427940000000, 0.944572060000000, 0.555427940000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 33 coordinates: [ 0.305427940000000, 0.305427940000000, 0.305427940000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.805427940000000, 0.305427940000000, 0.305427940000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.305427940000000, 0.805427940000000, 0.305427940000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.805427940000000, 0.805427940000000, 0.305427940000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.305427940000000, 0.305427940000000, 0.805427940000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 38 coordinates: [ 0.805427940000000, 0.305427940000000, 0.805427940000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 39 coordinates: [ 0.305427940000000, 0.805427940000000, 0.805427940000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 40 coordinates: [ 0.805427940000000, 0.805427940000000, 0.805427940000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 41 coordinates: [ 0.444572060000000, 0.194572060000000, 0.055427940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.944572060000000, 0.194572060000000, 0.055427940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.444572060000000, 0.694572060000000, 0.055427940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.944572060000000, 0.694572060000000, 0.055427940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.444572060000000, 0.194572060000000, 0.555427940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 46 coordinates: [ 0.944572060000000, 0.194572060000000, 0.555427940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 47 coordinates: [ 0.444572060000000, 0.694572060000000, 0.555427940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 48 coordinates: [ 0.944572060000000, 0.694572060000000, 0.555427940000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 49 coordinates: [ 0.055427940000000, 0.444572060000000, 0.194572060000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.555427940000000, 0.444572060000000, 0.194572060000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.055427940000000, 0.944572060000000, 0.194572060000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.555427940000000, 0.944572060000000, 0.194572060000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.055427940000000, 0.444572060000000, 0.694572060000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 54 coordinates: [ 0.555427940000000, 0.444572060000000, 0.694572060000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 55 coordinates: [ 0.055427940000000, 0.944572060000000, 0.694572060000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 56 coordinates: [ 0.555427940000000, 0.944572060000000, 0.694572060000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 57 coordinates: [ 0.194572060000000, 0.055427940000000, 0.444572060000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.694572060000000, 0.055427940000000, 0.444572060000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.194572060000000, 0.555427940000000, 0.444572060000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.694572060000000, 0.555427940000000, 0.444572060000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.194572060000000, 0.055427940000000, 0.944572060000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 62 coordinates: [ 0.694572060000000, 0.055427940000000, 0.944572060000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 63 coordinates: [ 0.194572060000000, 0.555427940000000, 0.944572060000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 64 coordinates: [ 0.694572060000000, 0.555427940000000, 0.944572060000000 ] mass: 30.973762 reduced_to: 57 - symbol: Pt # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 73 - symbol: Pt # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 89born_effective_charge:- # 1 (P) - [ 1.896904970000000, 0.289007850000000, 0.154268630000000 ] - [ 0.154268630000000, 1.896904970000000, 0.289007850000000 ] - [ 0.289007850000000, 0.154268630000000, 1.896904970000000 ]- # 2 (P) - [ 1.896904970000000, 0.289007850000000, -0.154268630000000 ] - [ 0.154268630000000, 1.896904970000000, -0.289007850000000 ] - [ -0.289007850000000, -0.154268630000000, 1.896904970000000 ]- # 3 (P) - [ 1.896904970000000, -0.289007850000000, -0.154268630000000 ] - [ -0.154268630000000, 1.896904970000000, 0.289007850000000 ] - [ -0.289007850000000, 0.154268630000000, 1.896904970000000 ]- # 4 (P) - [ 1.896904970000000, -0.289007850000000, 0.154268630000000 ] - [ -0.154268630000000, 1.896904970000000, -0.289007850000000 ] - [ 0.289007850000000, -0.154268630000000, 1.896904970000000 ]- # 5 (P) - [ 1.896904970000000, 0.289007850000000, 0.154268630000000 ] - [ 0.154268630000000, 1.896904970000000, 0.289007850000000 ] - [ 0.289007850000000, 0.154268630000000, 1.896904970000000 ]- # 6 (P) - [ 1.896904970000000, 0.289007850000000, -0.154268630000000 ] - [ 0.154268630000000, 1.896904970000000, -0.289007850000000 ] - [ -0.289007850000000, -0.154268630000000, 1.896904970000000 ]- # 7 (P) - [ 1.896904970000000, -0.289007850000000, -0.154268630000000 ] - [ -0.154268630000000, 1.896904970000000, 0.289007850000000 ] - [ -0.289007850000000, 0.154268630000000, 1.896904970000000 ]- # 8 (P) - [ 1.896904970000000, -0.289007850000000, 0.154268630000000 ] - [ -0.154268630000000, 1.896904970000000, -0.289007850000000 ] - [ 0.289007850000000, -0.154268630000000, 1.896904970000000 ]- # 9 (Pt) - [ -3.793809940000000, -0.533642700000000, -0.453964900000000 ] - [ -0.453964900000000, -3.793809940000000, -0.533642700000000 ] - [ -0.533642700000000, -0.453964900000000, -3.793809940000000 ]- # 10 (Pt) - [ -3.793809940000000, -0.533642700000000, 0.453964900000000 ] - [ -0.453964900000000, -3.793809940000000, 0.533642700000000 ] - [ 0.533642700000000, 0.453964900000000, -3.793809940000000 ]- # 11 (Pt) - [ -3.793809940000000, 0.533642700000000, 0.453964900000000 ] - [ 0.453964900000000, -3.793809940000000, -0.533642700000000 ] - [ 0.533642700000000, -0.453964900000000, -3.793809940000000 ]- # 12 (Pt) - [ -3.793809940000000, 0.533642700000000, -0.453964900000000 ] - [ 0.453964900000000, -3.793809940000000, 0.533642700000000 ] - [ -0.533642700000000, 0.453964900000000, -3.793809940000000 ]dielectric_constant: - [ 17.690444209999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 17.690444209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 17.690444209999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1644633400000000, -0.0073317200000000, -0.0073170900000000 ] - [ 0.0010327700000000, -0.0005489200000000, -0.0006249400000000 ] - [ 0.0002603100000000, -0.0006286100000000, 0.0009807300000000 ] - [ -0.0000408500000000, -0.0001914600000000, 0.0000487600000000 ] - [ 0.0005475100000000, 0.0009791700000000, -0.0005507500000000 ] - [ -0.0000631700000000, -0.0000933200000000, -0.0001914300000000 ] - 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