# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56831c34-5b8b-413f-a9da-1b8f78c722fb/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 LiP / P2_1/c (14) / materials id 9588](https://mdr.nims.go.jp/datasets/8e2cfdfc-f8b8-448e-ae0a-af6d5b53d718) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.533081520000000, 0.000000000000000, 0.002261690000000 ] # a - [ 0.000000000000000, 4.923941760000000, 0.000000000000000 ] # b - [ -4.780757320000000, 0.000000000000000, 8.899425660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.283463980000000, 0.388194230000000, 0.672142560000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.716536020000000, 0.888194230000000, 0.827857440000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.716536020000000, 0.611805770000000, 0.327857440000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.283463980000000, 0.111805770000000, 0.172142560000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.274898070000000, 0.657200510000000, 0.970482700000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.725101930000000, 0.157200510000000, 0.529517300000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.725101930000000, 0.342799490000000, 0.029517300000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.274898070000000, 0.842799490000000, 0.470482700000000 ] mass: 6.941000 - symbol: P # 9 coordinates: [ 0.183678690000000, 0.893152860000000, 0.706389580000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.816321310000000, 0.393152860000000, 0.793610420000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.816321310000000, 0.106847140000000, 0.293610420000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.183678690000000, 0.606847140000000, 0.206389580000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.200150590000000, 0.154748390000000, 0.889960070000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.799849410000000, 0.654748390000000, 0.610039930000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.799849410000000, 0.845251610000000, 0.110039930000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.200150590000000, 0.345251610000000, 0.389960070000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.180691439403975, 0.000000000000000, 0.097067154060804 ] # a* - [ 0.000000000000000, 0.203089323298576, 0.000000000000000 ] # b* - [ -0.000045920718617, 0.000000000000000, 0.112342133344854 ] # c*unit_cell: lattice: - [ 5.533081520000000, 0.000000000000000, 0.002261690000000 ] # a - [ 0.000000000000000, 4.923941760000000, 0.000000000000000 ] # b - [ -4.780757320000000, 0.000000000000000, 8.899425660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.283463980000000, 0.388194230000000, 0.672142560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.716536020000000, 0.888194230000000, 0.827857440000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.716536020000000, 0.611805770000000, 0.327857440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.283463980000000, 0.111805770000000, 0.172142560000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.274898070000000, 0.657200510000000, 0.970482700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.725101930000000, 0.157200510000000, 0.529517300000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.725101930000000, 0.342799490000000, 0.029517300000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.274898070000000, 0.842799490000000, 0.470482700000000 ] mass: 6.941000 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.183678690000000, 0.893152860000000, 0.706389580000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.816321310000000, 0.393152860000000, 0.793610420000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.816321310000000, 0.106847140000000, 0.293610420000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.183678690000000, 0.606847140000000, 0.206389580000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.200150590000000, 0.154748390000000, 0.889960070000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.799849410000000, 0.654748390000000, 0.610039930000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.799849410000000, 0.845251610000000, 0.110039930000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.200150590000000, 0.345251610000000, 0.389960070000000 ] mass: 30.973762 reduced_to: 16supercell: lattice: - [ 11.066163039999999, 0.000000000000000, 0.004523380000000 ] # a - [ 0.000000000000000, 14.771825280000000, 0.000000000000000 ] # b - [ -4.780757320000000, 0.000000000000000, 8.899425660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.141731990000000, 0.129398076666667, 0.672142560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.641731990000000, 0.129398076666667, 0.672142560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.141731990000000, 0.462731410000000, 0.672142560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.641731990000000, 0.462731410000000, 0.672142560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.141731990000000, 0.796064743333333, 0.672142560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.641731990000000, 0.796064743333333, 0.672142560000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.358268010000000, 0.296064743333333, 0.827857440000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.858268010000000, 0.296064743333333, 0.827857440000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.358268010000000, 0.629398076666667, 0.827857440000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.858268010000000, 0.629398076666667, 0.827857440000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.358268010000000, 0.962731410000000, 0.827857440000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.858268010000000, 0.962731410000000, 0.827857440000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.358268010000000, 0.203935256666667, 0.327857440000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.858268010000000, 0.203935256666667, 0.327857440000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.358268010000000, 0.537268590000000, 0.327857440000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.858268010000000, 0.537268590000000, 0.327857440000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.358268010000000, 0.870601923333333, 0.327857440000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.858268010000000, 0.870601923333333, 0.327857440000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.141731990000000, 0.037268590000000, 0.172142560000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.641731990000000, 0.037268590000000, 0.172142560000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.141731990000000, 0.370601923333333, 0.172142560000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.641731990000000, 0.370601923333333, 0.172142560000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.141731990000000, 0.703935256666667, 0.172142560000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.641731990000000, 0.703935256666667, 0.172142560000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.137449035000000, 0.219066836666667, 0.970482700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.637449035000000, 0.219066836666667, 0.970482700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.137449035000000, 0.552400170000000, 0.970482700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.637449035000000, 0.552400170000000, 0.970482700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.137449035000000, 0.885733503333333, 0.970482700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.637449035000000, 0.885733503333333, 0.970482700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.362550965000000, 0.052400170000000, 0.529517300000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.862550965000000, 0.052400170000000, 0.529517300000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.362550965000000, 0.385733503333333, 0.529517300000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.862550965000000, 0.385733503333333, 0.529517300000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.362550965000000, 0.719066836666667, 0.529517300000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.862550965000000, 0.719066836666667, 0.529517300000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.362550965000000, 0.114266496666667, 0.029517300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.862550965000000, 0.114266496666667, 0.029517300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.362550965000000, 0.447599830000000, 0.029517300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.862550965000000, 0.447599830000000, 0.029517300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.362550965000000, 0.780933163333333, 0.029517300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.862550965000000, 0.780933163333333, 0.029517300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.137449035000000, 0.280933163333333, 0.470482700000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.637449035000000, 0.280933163333333, 0.470482700000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.137449035000000, 0.614266496666667, 0.470482700000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.637449035000000, 0.614266496666667, 0.470482700000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.137449035000000, 0.947599830000000, 0.470482700000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.637449035000000, 0.947599830000000, 0.470482700000000 ] mass: 6.941000 reduced_to: 43 - symbol: P # 49 coordinates: [ 0.091839345000000, 0.297717620000000, 0.706389580000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.591839345000000, 0.297717620000000, 0.706389580000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.091839345000000, 0.631050953333333, 0.706389580000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.591839345000000, 0.631050953333333, 0.706389580000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.091839345000000, 0.964384286666667, 0.706389580000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 54 coordinates: [ 0.591839345000000, 0.964384286666667, 0.706389580000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 55 coordinates: [ 0.408160655000000, 0.131050953333333, 0.793610420000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.908160655000000, 0.131050953333333, 0.793610420000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 57 coordinates: [ 0.408160655000000, 0.464384286666667, 0.793610420000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 58 coordinates: [ 0.908160655000000, 0.464384286666667, 0.793610420000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 59 coordinates: [ 0.408160655000000, 0.797717620000000, 0.793610420000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 60 coordinates: [ 0.908160655000000, 0.797717620000000, 0.793610420000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 61 coordinates: [ 0.408160655000000, 0.035615713333333, 0.293610420000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.908160655000000, 0.035615713333333, 0.293610420000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.408160655000000, 0.368949046666667, 0.293610420000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.908160655000000, 0.368949046666667, 0.293610420000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.408160655000000, 0.702282380000000, 0.293610420000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 66 coordinates: [ 0.908160655000000, 0.702282380000000, 0.293610420000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 67 coordinates: [ 0.091839345000000, 0.202282380000000, 0.206389580000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 68 coordinates: [ 0.591839345000000, 0.202282380000000, 0.206389580000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 69 coordinates: [ 0.091839345000000, 0.535615713333333, 0.206389580000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 70 coordinates: [ 0.591839345000000, 0.535615713333333, 0.206389580000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 71 coordinates: [ 0.091839345000000, 0.868949046666667, 0.206389580000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 72 coordinates: [ 0.591839345000000, 0.868949046666667, 0.206389580000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 73 coordinates: [ 0.100075295000000, 0.051582796666667, 0.889960070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.600075295000000, 0.051582796666667, 0.889960070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.100075295000000, 0.384916130000000, 0.889960070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.600075295000000, 0.384916130000000, 0.889960070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.100075295000000, 0.718249463333333, 0.889960070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 78 coordinates: [ 0.600075295000000, 0.718249463333333, 0.889960070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 79 coordinates: [ 0.399924705000000, 0.218249463333333, 0.610039930000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.899924705000000, 0.218249463333333, 0.610039930000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 81 coordinates: [ 0.399924705000000, 0.551582796666667, 0.610039930000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 82 coordinates: [ 0.899924705000000, 0.551582796666667, 0.610039930000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 83 coordinates: [ 0.399924705000000, 0.884916130000000, 0.610039930000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 84 coordinates: [ 0.899924705000000, 0.884916130000000, 0.610039930000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 85 coordinates: [ 0.399924705000000, 0.281750536666667, 0.110039930000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.899924705000000, 0.281750536666667, 0.110039930000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.399924705000000, 0.615083870000000, 0.110039930000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.899924705000000, 0.615083870000000, 0.110039930000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.399924705000000, 0.948417203333333, 0.110039930000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 90 coordinates: [ 0.899924705000000, 0.948417203333333, 0.110039930000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 91 coordinates: [ 0.100075295000000, 0.115083870000000, 0.389960070000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 92 coordinates: [ 0.600075295000000, 0.115083870000000, 0.389960070000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 93 coordinates: [ 0.100075295000000, 0.448417203333333, 0.389960070000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 94 coordinates: [ 0.600075295000000, 0.448417203333333, 0.389960070000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 95 coordinates: [ 0.100075295000000, 0.781750536666667, 0.389960070000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 96 coordinates: [ 0.600075295000000, 0.781750536666667, 0.389960070000000 ] mass: 30.973762 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.441328810000000, 0.015437160000000, -0.074478870000000 ] - [ -0.070425360000000, 1.236987020000000, -0.217392560000000 ] - [ -0.204027970000000, 0.065535460000000, 1.028527530000000 ]- # 2 (Li) - [ 1.441328810000000, -0.015437160000000, -0.074478870000000 ] - [ 0.070425360000000, 1.236987020000000, 0.217392560000000 ] - [ -0.204027970000000, -0.065535460000000, 1.028527530000000 ]- # 3 (Li) - [ 1.441328810000000, 0.015437160000000, -0.074478870000000 ] - [ -0.070425360000000, 1.236987020000000, -0.217392560000000 ] - [ -0.204027970000000, 0.065535460000000, 1.028527530000000 ]- # 4 (Li) - [ 1.441328810000000, -0.015437160000000, -0.074478870000000 ] - [ 0.070425360000000, 1.236987020000000, 0.217392560000000 ] - [ -0.204027970000000, -0.065535460000000, 1.028527530000000 ]- # 5 (Li) - [ 0.988713010000000, 0.137572050000000, -0.044469500000000 ] - [ 0.286786570000000, 1.335819560000000, -0.046488810000000 ] - [ 0.032841630000000, 0.055169940000000, 1.467138230000000 ]- # 6 (Li) - [ 0.988713010000000, -0.137572050000000, -0.044469500000000 ] - [ -0.286786570000000, 1.335819560000000, 0.046488810000000 ] - [ 0.032841630000000, -0.055169940000000, 1.467138230000000 ]- # 7 (Li) - [ 0.988713010000000, 0.137572050000000, -0.044469500000000 ] - [ 0.286786570000000, 1.335819560000000, -0.046488810000000 ] - [ 0.032841630000000, 0.055169940000000, 1.467138230000000 ]- # 8 (Li) - [ 0.988713010000000, -0.137572050000000, -0.044469500000000 ] - [ -0.286786570000000, 1.335819560000000, 0.046488810000000 ] - [ 0.032841630000000, -0.055169940000000, 1.467138230000000 ]- # 9 (P) - [ -1.226642180000000, 0.247270790000000, 0.067430240000000 ] - [ 0.146367540000000, -1.283383850000000, 0.143930800000000 ] - [ -0.016099720000000, 0.308273400000000, -1.423053200000000 ]- # 10 (P) - [ -1.226642180000000, -0.247270790000000, 0.067430240000000 ] - [ -0.146367540000000, -1.283383850000000, -0.143930800000000 ] - [ -0.016099720000000, -0.308273400000000, -1.423053200000000 ]- # 11 (P) - [ -1.226642180000000, 0.247270790000000, 0.067430240000000 ] - [ 0.146367540000000, -1.283383850000000, 0.143930800000000 ] - [ -0.016099720000000, 0.308273400000000, -1.423053200000000 ]- # 12 (P) - 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