# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/762d71c6-232f-4e77-842e-d1c3c175952e/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 RbGeBr3 / Pna2_1 (33) / materials id 28558](https://mdr.nims.go.jp/datasets/537635a5-2e17-4607-8a91-ebf504e2652b) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.866174960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.564317110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.053353670000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.480508550000000, 0.490478130000000, 0.515426470000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.519491450000000, 0.509521870000000, 0.015426470000000 ] mass: 72.640000 - symbol: Ge # 3 coordinates: [ 0.980508550000000, 0.009521870000000, 0.515426470000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.019491450000000, 0.990478130000000, 0.015426470000000 ] mass: 72.640000 - symbol: Br # 5 coordinates: [ 0.785156810000000, 0.303697680000000, 0.031643800000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.285156810000000, 0.196302320000000, 0.031643800000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.714843190000000, 0.803697680000000, 0.531643800000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.800996350000000, 0.290187490000000, 0.472640520000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.300996350000000, 0.209812510000000, 0.472640520000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.699003650000000, 0.790187490000000, 0.972640520000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.496757520000000, 0.438280590000000, 0.744546330000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.199003650000000, 0.709812510000000, 0.972640520000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.003242480000000, 0.938280590000000, 0.244546330000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.503242480000000, 0.561719410000000, 0.244546330000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.996757520000000, 0.061719410000000, 0.744546330000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.214843190000000, 0.696302320000000, 0.531643800000000 ] mass: 79.904000 - symbol: Rb # 17 coordinates: [ 0.437863630000000, 0.978126950000000, 0.750942880000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.062136370000000, 0.478126950000000, 0.250942880000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.937863630000000, 0.521873050000000, 0.750942880000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.562136370000000, 0.021873050000000, 0.250942880000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.127126590126086, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.132199640160247, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090470279867558 ] # c*unit_cell: lattice: - [ 7.866174960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.564317110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.053353670000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.480508550000000, 0.490478130000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.519491450000000, 0.509521870000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.980508550000000, 0.009521870000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.019491450000000, 0.990478130000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.785156810000000, 0.303697680000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.285156810000000, 0.196302320000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.714843190000000, 0.803697680000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.800996350000000, 0.290187490000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.300996350000000, 0.209812510000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.699003650000000, 0.790187490000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.496757520000000, 0.438280590000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.199003650000000, 0.709812510000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.003242480000000, 0.938280590000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.503242480000000, 0.561719410000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.996757520000000, 0.061719410000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.214843190000000, 0.696302320000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.437863630000000, 0.978126950000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.062136370000000, 0.478126950000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.937863630000000, 0.521873050000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.562136370000000, 0.021873050000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 20supercell: lattice: - [ 15.732349920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.128634220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.053353670000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.240254275000000, 0.245239065000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.740254275000000, 0.245239065000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.240254275000000, 0.745239065000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.740254275000000, 0.745239065000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.259745725000000, 0.254760935000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.759745725000000, 0.254760935000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 7 coordinates: [ 0.259745725000000, 0.754760935000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 8 coordinates: [ 0.759745725000000, 0.754760935000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 9 coordinates: [ 0.490254275000000, 0.004760935000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.990254275000000, 0.004760935000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.490254275000000, 0.504760935000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 12 coordinates: [ 0.990254275000000, 0.504760935000000, 0.515426470000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 13 coordinates: [ 0.009745725000000, 0.495239065000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.509745725000000, 0.495239065000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 15 coordinates: [ 0.009745725000000, 0.995239065000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 16 coordinates: [ 0.509745725000000, 0.995239065000000, 0.015426470000000 ] mass: 72.640000 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.392578405000000, 0.151848840000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.892578405000000, 0.151848840000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.392578405000000, 0.651848840000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.892578405000000, 0.651848840000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.142578405000000, 0.098151160000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.642578405000000, 0.098151160000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.142578405000000, 0.598151160000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 24 coordinates: [ 0.642578405000000, 0.598151160000000, 0.031643800000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.357421595000000, 0.401848840000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.857421595000000, 0.401848840000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.357421595000000, 0.901848840000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.857421595000000, 0.901848840000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.400498175000000, 0.145093745000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.900498175000000, 0.145093745000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.400498175000000, 0.645093745000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.900498175000000, 0.645093745000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.150498175000000, 0.104906255000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.650498175000000, 0.104906255000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.150498175000000, 0.604906255000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.650498175000000, 0.604906255000000, 0.472640520000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.349501825000000, 0.395093745000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.849501825000000, 0.395093745000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.349501825000000, 0.895093745000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.849501825000000, 0.895093745000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.248378760000000, 0.219140295000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.748378760000000, 0.219140295000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.248378760000000, 0.719140295000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.748378760000000, 0.719140295000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.099501825000000, 0.354906255000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.599501825000000, 0.354906255000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.099501825000000, 0.854906255000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.599501825000000, 0.854906255000000, 0.972640520000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.001621240000000, 0.469140295000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.501621240000000, 0.469140295000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.001621240000000, 0.969140295000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.501621240000000, 0.969140295000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.251621240000000, 0.280859705000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.751621240000000, 0.280859705000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.251621240000000, 0.780859705000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.751621240000000, 0.780859705000000, 0.244546330000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.498378760000000, 0.030859705000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.998378760000000, 0.030859705000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.498378760000000, 0.530859705000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.998378760000000, 0.530859705000000, 0.744546330000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.107421595000000, 0.348151160000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.607421595000000, 0.348151160000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.107421595000000, 0.848151160000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.607421595000000, 0.848151160000000, 0.531643800000000 ] mass: 79.904000 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.218931815000000, 0.489063475000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.718931815000000, 0.489063475000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.218931815000000, 0.989063475000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.718931815000000, 0.989063475000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.031068185000000, 0.239063475000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.531068185000000, 0.239063475000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.031068185000000, 0.739063475000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.531068185000000, 0.739063475000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 73 coordinates: [ 0.468931815000000, 0.260936525000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.968931815000000, 0.260936525000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.468931815000000, 0.760936525000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.968931815000000, 0.760936525000000, 0.750942880000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.281068185000000, 0.010936525000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 78 coordinates: [ 0.781068185000000, 0.010936525000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 79 coordinates: [ 0.281068185000000, 0.510936525000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 80 coordinates: [ 0.781068185000000, 0.510936525000000, 0.250942880000000 ] mass: 85.467800 reduced_to: 77born_effective_charge:- # 1 (Ge) - [ 3.987775900000000, 0.335373440000000, 0.065084380000000 ] - [ -0.579425870000000, 3.843736750000000, 0.507484770000000 ] - [ 0.123577720000000, -0.296215550000000, 3.702128080000000 ]- # 2 (Ge) - [ 3.987775900000000, 0.335373440000000, -0.065084380000000 ] - [ -0.579425870000000, 3.843736750000000, -0.507484770000000 ] - [ -0.123577720000000, 0.296215550000000, 3.702128080000000 ]- # 3 (Ge) - [ 3.987775900000000, -0.335373440000000, 0.065084380000000 ] - [ 0.579425870000000, 3.843736750000000, -0.507484770000000 ] - [ 0.123577720000000, 0.296215550000000, 3.702128080000000 ]- # 4 (Ge) - [ 3.987775900000000, -0.335373440000000, -0.065084380000000 ] - [ 0.579425870000000, 3.843736750000000, 0.507484770000000 ] - [ -0.123577720000000, -0.296215550000000, 3.702128080000000 ]- # 5 (Br) - [ -2.638663330000000, 1.873476720000000, -0.210381200000000 ] - [ 2.143116380000000, -2.196406090000000, 0.242514460000000 ] - [ 0.012617880000000, 0.106814710000000, -0.254650870000000 ]- # 6 (Br) - [ -2.638663330000000, -1.873476720000000, -0.210381200000000 ] - [ -2.143116380000000, -2.196406090000000, -0.242514460000000 ] - [ 0.012617880000000, -0.106814710000000, -0.254650870000000 ]- # 7 (Br) - [ -2.638663330000000, -1.873476720000000, 0.210381200000000 ] - [ -2.143116380000000, -2.196406090000000, 0.242514460000000 ] - [ -0.012617880000000, 0.106814710000000, -0.254650870000000 ]- # 8 (Br) - [ -2.188816300000000, 1.920977880000000, -0.168578510000000 ] - [ 1.849344720000000, -2.472261810000000, 0.193614070000000 ] - [ -0.091164760000000, 0.124917300000000, -0.320198410000000 ]- # 9 (Br) - [ -2.188816300000000, -1.920977880000000, -0.168578510000000 ] - [ -1.849344720000000, -2.472261810000000, -0.193614070000000 ] - [ -0.091164760000000, -0.124917300000000, -0.320198410000000 ]- # 10 (Br) - [ -2.188816300000000, -1.920977880000000, 0.168578510000000 ] - [ -1.849344720000000, -2.472261810000000, 0.193614070000000 ] - [ 0.091164760000000, 0.124917300000000, -0.320198410000000 ]- # 11 (Br) - [ -0.439027920000000, 0.020564200000000, -0.215218600000000 ] - [ -0.016085720000000, -0.468553910000000, 0.097957420000000 ] - [ -0.340152920000000, 0.311422150000000, -4.579780900000000 ]- # 12 (Br) - [ -2.188816300000000, 1.920977880000000, 0.168578510000000 ] - [ 1.849344720000000, -2.472261810000000, -0.193614070000000 ] - [ 0.091164760000000, -0.124917300000000, -0.320198410000000 ]- # 13 (Br) - [ -0.439027920000000, -0.020564200000000, 0.215218600000000 ] - [ 0.016085720000000, -0.468553910000000, 0.097957420000000 ] - [ 0.340152920000000, 0.311422150000000, -4.579780900000000 ]- # 14 (Br) - [ -0.439027920000000, 0.020564200000000, 0.215218600000000 ] - [ -0.016085720000000, -0.468553910000000, -0.097957420000000 ] - [ 0.340152920000000, -0.311422150000000, -4.579780900000000 ]- # 15 (Br) - [ -0.439027920000000, -0.020564200000000, -0.215218600000000 ] - [ 0.016085720000000, -0.468553910000000, -0.097957420000000 ] - [ -0.340152920000000, -0.311422150000000, -4.579780900000000 ]- # 16 (Br) - [ -2.638663330000000, 1.873476720000000, 0.210381200000000 ] - 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