# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfbf920d-1278-44d7-a86a-ae4b68af7c8d/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 LiCaGaN2 / P2_1/c (14) / materials id 570948](https://mdr.nims.go.jp/datasets/32a8bd30-ec99-436f-91cc-ebeceb0ac022) ## 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: - [ 5.741002630000000, 0.000000000000000, 0.002340790000000 ] # a - [ 0.000000000000000, 6.878615850000000, 0.000000000000000 ] # b - [ -0.004977470000000, 0.000000000000000, 5.857125470000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.366938750000000, 0.894199120000000, 0.411101270000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.633061250000000, 0.105800880000000, 0.588898730000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.366938750000000, 0.605800880000000, 0.911101270000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.633061250000000, 0.394199120000000, 0.088898730000000 ] mass: 6.941000 - symbol: Ca # 5 coordinates: [ 0.978343070000000, 0.373383420000000, 0.757126360000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.021656930000000, 0.626616580000000, 0.242873640000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.978343070000000, 0.126616580000000, 0.257126360000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.021656930000000, 0.873383420000000, 0.742873640000000 ] mass: 40.078000 - symbol: Ga # 9 coordinates: [ 0.624745930000000, 0.640184870000000, 0.579420020000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.624745930000000, 0.859815130000000, 0.079420020000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.375254070000000, 0.359815130000000, 0.420579980000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.375254070000000, 0.140184870000000, 0.920579980000000 ] mass: 69.723000 - symbol: N # 13 coordinates: [ 0.741284050000000, 0.862766150000000, 0.402886330000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.258715950000000, 0.362766150000000, 0.097113670000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.277549440000000, 0.887941410000000, 0.070049410000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.258715950000000, 0.137233850000000, 0.597113670000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.277549440000000, 0.612058590000000, 0.570049410000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.722450560000000, 0.112058590000000, 0.929950590000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.722450560000000, 0.387941410000000, 0.429950590000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.741284050000000, 0.637233850000000, 0.902886330000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.174185541786389, 0.000000000000000, 0.000148025394559 ] # a* - [ 0.000000000000000, 0.145378085040176, 0.000000000000000 ] # b* - [ -0.000069612948612, 0.000000000000000, 0.170732154983806 ] # c*unit_cell: lattice: - [ 5.741002630000000, 0.000000000000000, 0.002340790000000 ] # a - [ 0.000000000000000, 6.878615850000000, 0.000000000000000 ] # b - [ -0.004977470000000, 0.000000000000000, 5.857125470000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.366938750000000, 0.894199120000000, 0.411101270000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.633061250000000, 0.105800880000000, 0.588898730000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.366938750000000, 0.605800880000000, 0.911101270000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.633061250000000, 0.394199120000000, 0.088898730000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.978343070000000, 0.373383420000000, 0.757126360000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.021656930000000, 0.626616580000000, 0.242873640000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.978343070000000, 0.126616580000000, 0.257126360000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.021656930000000, 0.873383420000000, 0.742873640000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.624745930000000, 0.640184870000000, 0.579420020000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.624745930000000, 0.859815130000000, 0.079420020000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.375254070000000, 0.359815130000000, 0.420579980000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.375254070000000, 0.140184870000000, 0.920579980000000 ] mass: 69.723000 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.741284050000000, 0.862766150000000, 0.402886330000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.258715950000000, 0.362766150000000, 0.097113670000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.277549440000000, 0.887941410000000, 0.070049410000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.258715950000000, 0.137233850000000, 0.597113670000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.277549440000000, 0.612058590000000, 0.570049410000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.722450560000000, 0.112058590000000, 0.929950590000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.722450560000000, 0.387941410000000, 0.429950590000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.741284050000000, 0.637233850000000, 0.902886330000000 ] mass: 14.006700 reduced_to: 20supercell: lattice: - [ 11.482005259999999, 0.000000000000000, 0.004681580000000 ] # a - [ 0.000000000000000, 6.878615850000000, 0.000000000000000 ] # b - [ -0.009954940000000, 0.000000000000000, 11.714250939999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.183469375000000, 0.894199120000000, 0.205550635000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.683469375000000, 0.894199120000000, 0.205550635000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.183469375000000, 0.894199120000000, 0.705550635000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.683469375000000, 0.894199120000000, 0.705550635000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.316530625000000, 0.105800880000000, 0.294449365000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.816530625000000, 0.105800880000000, 0.294449365000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.316530625000000, 0.105800880000000, 0.794449365000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.816530625000000, 0.105800880000000, 0.794449365000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.183469375000000, 0.605800880000000, 0.455550635000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.683469375000000, 0.605800880000000, 0.455550635000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.183469375000000, 0.605800880000000, 0.955550635000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.683469375000000, 0.605800880000000, 0.955550635000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.316530625000000, 0.394199120000000, 0.044449365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.816530625000000, 0.394199120000000, 0.044449365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.316530625000000, 0.394199120000000, 0.544449365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.816530625000000, 0.394199120000000, 0.544449365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.489171535000000, 0.373383420000000, 0.378563180000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.989171535000000, 0.373383420000000, 0.378563180000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.489171535000000, 0.373383420000000, 0.878563180000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.989171535000000, 0.373383420000000, 0.878563180000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.010828465000000, 0.626616580000000, 0.121436820000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.510828465000000, 0.626616580000000, 0.121436820000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.010828465000000, 0.626616580000000, 0.621436820000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.510828465000000, 0.626616580000000, 0.621436820000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.489171535000000, 0.126616580000000, 0.128563180000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.989171535000000, 0.126616580000000, 0.128563180000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.489171535000000, 0.126616580000000, 0.628563180000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.989171535000000, 0.126616580000000, 0.628563180000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.010828465000000, 0.873383420000000, 0.371436820000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.510828465000000, 0.873383420000000, 0.371436820000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.010828465000000, 0.873383420000000, 0.871436820000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.510828465000000, 0.873383420000000, 0.871436820000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ga # 33 coordinates: [ 0.312372965000000, 0.640184870000000, 0.289710010000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.812372965000000, 0.640184870000000, 0.289710010000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.312372965000000, 0.640184870000000, 0.789710010000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 36 coordinates: [ 0.812372965000000, 0.640184870000000, 0.789710010000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 37 coordinates: [ 0.312372965000000, 0.859815130000000, 0.039710010000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.812372965000000, 0.859815130000000, 0.039710010000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.312372965000000, 0.859815130000000, 0.539710010000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 40 coordinates: [ 0.812372965000000, 0.859815130000000, 0.539710010000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 41 coordinates: [ 0.187627035000000, 0.359815130000000, 0.210289990000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.687627035000000, 0.359815130000000, 0.210289990000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 43 coordinates: [ 0.187627035000000, 0.359815130000000, 0.710289990000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 44 coordinates: [ 0.687627035000000, 0.359815130000000, 0.710289990000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 45 coordinates: [ 0.187627035000000, 0.140184870000000, 0.460289990000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 46 coordinates: [ 0.687627035000000, 0.140184870000000, 0.460289990000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 47 coordinates: [ 0.187627035000000, 0.140184870000000, 0.960289990000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 48 coordinates: [ 0.687627035000000, 0.140184870000000, 0.960289990000000 ] mass: 69.723000 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.370642025000000, 0.862766150000000, 0.201443165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.870642025000000, 0.862766150000000, 0.201443165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.370642025000000, 0.862766150000000, 0.701443165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.870642025000000, 0.862766150000000, 0.701443165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.129357975000000, 0.362766150000000, 0.048556835000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.629357975000000, 0.362766150000000, 0.048556835000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.129357975000000, 0.362766150000000, 0.548556835000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.629357975000000, 0.362766150000000, 0.548556835000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.138774720000000, 0.887941410000000, 0.035024705000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.638774720000000, 0.887941410000000, 0.035024705000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.138774720000000, 0.887941410000000, 0.535024705000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.638774720000000, 0.887941410000000, 0.535024705000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.129357975000000, 0.137233850000000, 0.298556835000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.629357975000000, 0.137233850000000, 0.298556835000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.129357975000000, 0.137233850000000, 0.798556835000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.629357975000000, 0.137233850000000, 0.798556835000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.138774720000000, 0.612058590000000, 0.285024705000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.638774720000000, 0.612058590000000, 0.285024705000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.138774720000000, 0.612058590000000, 0.785024705000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.638774720000000, 0.612058590000000, 0.785024705000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.361225280000000, 0.112058590000000, 0.464975295000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.861225280000000, 0.112058590000000, 0.464975295000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.361225280000000, 0.112058590000000, 0.964975295000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.861225280000000, 0.112058590000000, 0.964975295000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.361225280000000, 0.387941410000000, 0.214975295000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.861225280000000, 0.387941410000000, 0.214975295000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.361225280000000, 0.387941410000000, 0.714975295000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.861225280000000, 0.387941410000000, 0.714975295000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.370642025000000, 0.637233850000000, 0.451443165000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.870642025000000, 0.637233850000000, 0.451443165000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.370642025000000, 0.637233850000000, 0.951443165000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.870642025000000, 0.637233850000000, 0.951443165000000 ] mass: 14.006700 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 0.817422490000000, -0.060320210000000, -0.037241140000000 ] - [ -0.066990800000000, 0.885572050000000, -0.070233720000000 ] - [ -0.048451940000000, 0.087776290000000, 0.811907330000000 ]- # 2 (Li) - [ 0.817422490000000, -0.060320210000000, -0.037241140000000 ] - [ -0.066990800000000, 0.885572050000000, -0.070233720000000 ] - [ -0.048451940000000, 0.087776290000000, 0.811907330000000 ]- # 3 (Li) - [ 0.817422490000000, 0.060320210000000, -0.037241140000000 ] - [ 0.066990800000000, 0.885572050000000, 0.070233720000000 ] - [ -0.048451940000000, -0.087776290000000, 0.811907330000000 ]- # 4 (Li) - [ 0.817422490000000, 0.060320210000000, -0.037241140000000 ] - [ 0.066990800000000, 0.885572050000000, 0.070233720000000 ] - [ -0.048451940000000, -0.087776290000000, 0.811907330000000 ]- # 5 (Ca) - [ 2.727774600000000, 0.000058410000000, 0.057615370000000 ] - [ -0.157169960000000, 2.306291400000000, -0.200383630000000 ] - [ 0.062016190000000, -0.243991830000000, 2.238162070000000 ]- # 6 (Ca) - [ 2.727774600000000, 0.000058410000000, 0.057615370000000 ] - [ -0.157169960000000, 2.306291400000000, -0.200383630000000 ] - [ 0.062016190000000, -0.243991830000000, 2.238162070000000 ]- # 7 (Ca) - [ 2.727774600000000, -0.000058410000000, 0.057615370000000 ] - [ 0.157169960000000, 2.306291400000000, 0.200383630000000 ] - [ 0.062016190000000, 0.243991830000000, 2.238162070000000 ]- # 8 (Ca) - [ 2.727774600000000, -0.000058410000000, 0.057615370000000 ] - [ 0.157169960000000, 2.306291400000000, 0.200383630000000 ] - [ 0.062016190000000, 0.243991830000000, 2.238162070000000 ]- # 9 (Ga) - [ 2.337489640000000, 0.274685610000000, 0.129595830000000 ] - [ 0.377391380000000, 2.349892130000000, 0.240405180000000 ] - [ 0.109848320000000, -0.320073500000000, 2.537974320000000 ]- # 10 (Ga) - [ 2.337489640000000, -0.274685610000000, 0.129595830000000 ] - [ -0.377391380000000, 2.349892130000000, -0.240405180000000 ] - [ 0.109848320000000, 0.320073500000000, 2.537974320000000 ]- # 11 (Ga) - [ 2.337489640000000, 0.274685610000000, 0.129595830000000 ] - [ 0.377391380000000, 2.349892130000000, 0.240405180000000 ] - [ 0.109848320000000, -0.320073500000000, 2.537974320000000 ]- # 12 (Ga) - [ 2.337489640000000, -0.274685610000000, 0.129595830000000 ] - [ -0.377391380000000, 2.349892130000000, -0.240405180000000 ] - [ 0.109848320000000, 0.320073500000000, 2.537974320000000 ]- # 13 (N) - [ -2.624148270000000, -0.222861410000000, -0.150862640000000 ] - [ -0.187684860000000, -2.767277000000000, 0.426528730000000 ] - [ -0.144801510000000, 0.251127600000000, -3.183332310000000 ]- # 14 (N) - [ -2.624148270000000, 0.222861410000000, -0.150862640000000 ] - [ 0.187684860000000, -2.767277000000000, -0.426528730000000 ] - [ -0.144801510000000, -0.251127600000000, -3.183332310000000 ]- # 15 (N) - [ -3.258538450000000, -0.074611540000000, 0.000892590000000 ] - [ -0.092846770000000, -2.774478580000000, 0.314913590000000 ] - [ 0.021388940000000, 0.074678540000000, -2.404711410000000 ]- # 16 (N) - [ -2.624148270000000, -0.222861410000000, -0.150862640000000 ] - [ -0.187684860000000, -2.767277000000000, 0.426528730000000 ] - 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