# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ec7b9dd-b425-421f-b980-a4ba1040d7cf/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 Cd2PCl2 / P2_1/c (14) / materials id 31276](https://mdr.nims.go.jp/datasets/fd53e6c8-db6e-40e2-8de4-b37f6b843789) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.700083220000000, 0.000000000000000, 0.016483810000000 ] # a - [ 0.000000000000000, 8.889022570000000, 0.000000000000000 ] # b - [ -3.932906580000000, 0.000000000000000, 6.877461430000000 ] # c points: - symbol: P # 1 coordinates: [ 0.067199750000000, 0.109485710000000, 0.057818220000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.932800250000000, 0.890514290000000, 0.942181780000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.067199750000000, 0.390514290000000, 0.557818220000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.932800250000000, 0.609485710000000, 0.442181780000000 ] mass: 30.973762 - symbol: Cl # 5 coordinates: [ 0.758084950000000, 0.966924050000000, 0.305320900000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.758084950000000, 0.533075950000000, 0.805320900000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.241915050000000, 0.466924050000000, 0.194679100000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.241915050000000, 0.033075950000000, 0.694679100000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.419200690000000, 0.802693720000000, 0.419804800000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.580799310000000, 0.302693720000000, 0.080195200000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.580799310000000, 0.197306280000000, 0.580195200000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.419200690000000, 0.697306280000000, 0.919804800000000 ] mass: 35.453000 - symbol: Cd # 13 coordinates: [ 0.566929050000000, 0.581408710000000, 0.269782920000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.433070950000000, 0.081408710000000, 0.230217080000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.433070950000000, 0.418591290000000, 0.730217080000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.566929050000000, 0.918591290000000, 0.769782920000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.030066090000000, 0.700560790000000, 0.204357180000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.969933910000000, 0.200560790000000, 0.295642820000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.969933910000000, 0.299439210000000, 0.795642820000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.030066090000000, 0.799439210000000, 0.704357180000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.129709937099243, 0.000000000000000, 0.074175198261926 ] # a* - [ 0.000000000000000, 0.112498308123882, 0.000000000000000 ] # b* - [ -0.000310887088211, 0.000000000000000, 0.145224705407783 ] # c*unit_cell: lattice: - [ 7.700083220000000, 0.000000000000000, 0.016483810000000 ] # a - [ 0.000000000000000, 8.889022570000000, 0.000000000000000 ] # b - [ -3.932906580000000, 0.000000000000000, 6.877461430000000 ] # c points: - symbol: P # 1 coordinates: [ 0.067199750000000, 0.109485710000000, 0.057818220000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.932800250000000, 0.890514290000000, 0.942181780000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.067199750000000, 0.390514290000000, 0.557818220000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.932800250000000, 0.609485710000000, 0.442181780000000 ] mass: 30.973762 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.758084950000000, 0.966924050000000, 0.305320900000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.758084950000000, 0.533075950000000, 0.805320900000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.241915050000000, 0.466924050000000, 0.194679100000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.241915050000000, 0.033075950000000, 0.694679100000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.419200690000000, 0.802693720000000, 0.419804800000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.580799310000000, 0.302693720000000, 0.080195200000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.580799310000000, 0.197306280000000, 0.580195200000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.419200690000000, 0.697306280000000, 0.919804800000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.566929050000000, 0.581408710000000, 0.269782920000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.433070950000000, 0.081408710000000, 0.230217080000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.433070950000000, 0.418591290000000, 0.730217080000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.566929050000000, 0.918591290000000, 0.769782920000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.030066090000000, 0.700560790000000, 0.204357180000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.969933910000000, 0.200560790000000, 0.295642820000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.969933910000000, 0.299439210000000, 0.795642820000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.030066090000000, 0.799439210000000, 0.704357180000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 15.400166440000000, 0.000000000000000, 0.032967620000000 ] # a - [ 0.000000000000000, 8.889022570000000, 0.000000000000000 ] # b - [ -7.865813160000000, 0.000000000000000, 13.754922860000001 ] # c points: - symbol: P # 1 coordinates: [ 0.033599875000000, 0.109485710000000, 0.028909110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.533599875000000, 0.109485710000000, 0.028909110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.033599875000000, 0.109485710000000, 0.528909110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.533599875000000, 0.109485710000000, 0.528909110000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.466400125000000, 0.890514290000000, 0.471090890000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.966400125000000, 0.890514290000000, 0.471090890000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.466400125000000, 0.890514290000000, 0.971090890000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.966400125000000, 0.890514290000000, 0.971090890000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.033599875000000, 0.390514290000000, 0.278909110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.533599875000000, 0.390514290000000, 0.278909110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.033599875000000, 0.390514290000000, 0.778909110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.533599875000000, 0.390514290000000, 0.778909110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.466400125000000, 0.609485710000000, 0.221090890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.966400125000000, 0.609485710000000, 0.221090890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.466400125000000, 0.609485710000000, 0.721090890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.966400125000000, 0.609485710000000, 0.721090890000000 ] mass: 30.973762 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.379042475000000, 0.966924050000000, 0.152660450000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.879042475000000, 0.966924050000000, 0.152660450000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.379042475000000, 0.966924050000000, 0.652660450000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.879042475000000, 0.966924050000000, 0.652660450000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.379042475000000, 0.533075950000000, 0.402660450000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.879042475000000, 0.533075950000000, 0.402660450000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.379042475000000, 0.533075950000000, 0.902660450000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.879042475000000, 0.533075950000000, 0.902660450000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.120957525000000, 0.466924050000000, 0.097339550000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.620957525000000, 0.466924050000000, 0.097339550000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.120957525000000, 0.466924050000000, 0.597339550000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.620957525000000, 0.466924050000000, 0.597339550000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.120957525000000, 0.033075950000000, 0.347339550000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.620957525000000, 0.033075950000000, 0.347339550000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.120957525000000, 0.033075950000000, 0.847339550000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.620957525000000, 0.033075950000000, 0.847339550000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.209600345000000, 0.802693720000000, 0.209902400000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.709600345000000, 0.802693720000000, 0.209902400000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.209600345000000, 0.802693720000000, 0.709902400000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.709600345000000, 0.802693720000000, 0.709902400000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.290399655000000, 0.302693720000000, 0.040097600000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.790399655000000, 0.302693720000000, 0.040097600000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.290399655000000, 0.302693720000000, 0.540097600000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.790399655000000, 0.302693720000000, 0.540097600000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.290399655000000, 0.197306280000000, 0.290097600000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.790399655000000, 0.197306280000000, 0.290097600000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.290399655000000, 0.197306280000000, 0.790097600000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.790399655000000, 0.197306280000000, 0.790097600000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.209600345000000, 0.697306280000000, 0.459902400000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.709600345000000, 0.697306280000000, 0.459902400000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.209600345000000, 0.697306280000000, 0.959902400000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.709600345000000, 0.697306280000000, 0.959902400000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cd # 49 coordinates: [ 0.283464525000000, 0.581408710000000, 0.134891460000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.783464525000000, 0.581408710000000, 0.134891460000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.283464525000000, 0.581408710000000, 0.634891460000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.783464525000000, 0.581408710000000, 0.634891460000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 53 coordinates: [ 0.216535475000000, 0.081408710000000, 0.115108540000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 54 coordinates: [ 0.716535475000000, 0.081408710000000, 0.115108540000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 55 coordinates: [ 0.216535475000000, 0.081408710000000, 0.615108540000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 56 coordinates: [ 0.716535475000000, 0.081408710000000, 0.615108540000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 57 coordinates: [ 0.216535475000000, 0.418591290000000, 0.365108540000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.716535475000000, 0.418591290000000, 0.365108540000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.216535475000000, 0.418591290000000, 0.865108540000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.716535475000000, 0.418591290000000, 0.865108540000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 61 coordinates: [ 0.283464525000000, 0.918591290000000, 0.384891460000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.783464525000000, 0.918591290000000, 0.384891460000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 63 coordinates: [ 0.283464525000000, 0.918591290000000, 0.884891460000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 64 coordinates: [ 0.783464525000000, 0.918591290000000, 0.884891460000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.015033045000000, 0.700560790000000, 0.102178590000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.515033045000000, 0.700560790000000, 0.102178590000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.015033045000000, 0.700560790000000, 0.602178590000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.515033045000000, 0.700560790000000, 0.602178590000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.484966955000000, 0.200560790000000, 0.147821410000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.984966955000000, 0.200560790000000, 0.147821410000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.484966955000000, 0.200560790000000, 0.647821410000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.984966955000000, 0.200560790000000, 0.647821410000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.484966955000000, 0.299439210000000, 0.397821410000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.984966955000000, 0.299439210000000, 0.397821410000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.484966955000000, 0.299439210000000, 0.897821410000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.984966955000000, 0.299439210000000, 0.897821410000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.015033045000000, 0.799439210000000, 0.352178590000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.515033045000000, 0.799439210000000, 0.352178590000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.015033045000000, 0.799439210000000, 0.852178590000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.515033045000000, 0.799439210000000, 0.852178590000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (P) - [ -0.936898190000000, 0.153981180000000, 0.273702800000000 ] - [ 0.067200540000000, -0.592575330000000, 0.208418580000000 ] - [ 0.204997110000000, 0.204292630000000, -1.079787140000000 ]- # 2 (P) - [ -0.936898190000000, 0.153981180000000, 0.273702800000000 ] - [ 0.067200540000000, -0.592575330000000, 0.208418580000000 ] - [ 0.204997110000000, 0.204292630000000, -1.079787140000000 ]- # 3 (P) - [ -0.936898190000000, -0.153981180000000, 0.273702800000000 ] - [ -0.067200540000000, -0.592575330000000, -0.208418580000000 ] - [ 0.204997110000000, -0.204292630000000, -1.079787140000000 ]- # 4 (P) - [ -0.936898190000000, -0.153981180000000, 0.273702800000000 ] - [ -0.067200540000000, -0.592575330000000, -0.208418580000000 ] - [ 0.204997110000000, -0.204292630000000, -1.079787140000000 ]- # 5 (Cl) - [ -1.958115200000000, -0.001929120000000, -0.193468390000000 ] - [ 0.074907320000000, -1.706139010000000, 0.285026130000000 ] - [ -0.008284030000000, 0.254190950000000, -1.060708430000000 ]- # 6 (Cl) - [ -1.958115200000000, 0.001929120000000, -0.193468390000000 ] - [ -0.074907320000000, -1.706139010000000, -0.285026130000000 ] - [ -0.008284030000000, -0.254190950000000, -1.060708430000000 ]- # 7 (Cl) - [ -1.958115200000000, 0.001929120000000, -0.193468390000000 ] - [ -0.074907320000000, -1.706139010000000, -0.285026130000000 ] - [ -0.008284030000000, -0.254190950000000, -1.060708430000000 ]- # 8 (Cl) - [ -1.958115200000000, -0.001929120000000, -0.193468390000000 ] - [ 0.074907320000000, -1.706139010000000, 0.285026130000000 ] - [ -0.008284030000000, 0.254190950000000, -1.060708430000000 ]- # 9 (Cl) - [ -1.559813310000000, 0.092523120000000, -0.259645710000000 ] - [ 0.029143900000000, -1.587386750000000, -0.351030070000000 ] - [ -0.153950320000000, -0.229916940000000, -1.941066510000000 ]- # 10 (Cl) - [ -1.559813310000000, -0.092523120000000, -0.259645710000000 ] - [ -0.029143900000000, -1.587386750000000, 0.351030070000000 ] - [ -0.153950320000000, 0.229916940000000, -1.941066510000000 ]- # 11 (Cl) - [ -1.559813310000000, 0.092523120000000, -0.259645710000000 ] - [ 0.029143900000000, -1.587386750000000, -0.351030070000000 ] - [ -0.153950320000000, -0.229916940000000, -1.941066510000000 ]- # 12 (Cl) - [ -1.559813310000000, -0.092523120000000, -0.259645710000000 ] - [ -0.029143900000000, -1.587386750000000, 0.351030070000000 ] - [ -0.153950320000000, 0.229916940000000, -1.941066510000000 ]- # 13 (Cd) - [ 2.418874970000000, 0.000914310000000, 0.252987390000000 ] - [ -0.099813140000000, 2.010316750000000, 0.157095950000000 ] - [ 0.112031400000000, 0.154627840000000, 2.154072860000000 ]- # 14 (Cd) - [ 2.418874970000000, -0.000914310000000, 0.252987390000000 ] - [ 0.099813140000000, 2.010316750000000, -0.157095950000000 ] - [ 0.112031400000000, -0.154627840000000, 2.154072860000000 ]- # 15 (Cd) - [ 2.418874970000000, 0.000914310000000, 0.252987390000000 ] - [ -0.099813140000000, 2.010316750000000, 0.157095950000000 ] - [ 0.112031400000000, 0.154627840000000, 2.154072860000000 ]- # 16 (Cd) - 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