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{
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{
"id": "mp-1408232",
"created_at": "2022-09-04T14:43:23.444343Z",
"structure_string": "Sr2 Fe2 B2 P4 H4 O20\n1.0\n6.680548 0.000000 0.000000\n-1.584466 6.551026 0.000000\n-1.935179 -3.748514 8.392262\nSr Fe B P H O\n2 2 2 4 4 20\ndirect\n0.389110 0.622878 0.265631 Sr\n0.610890 0.377122 0.734369 Sr\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.217636 0.972092 0.753409 B\n0.782364 0.027908 0.246591 B\n0.475719 0.207791 0.167149 P\n0.524281 0.792209 0.832851 P\n0.115608 0.359090 0.676216 P\n0.884392 0.640910 0.323784 P\n0.877575 0.831353 0.916990 H\n0.122425 0.168647 0.083010 H\n0.255017 0.804070 0.588669 H\n0.744983 0.195930 0.411331 H\n0.273331 0.214310 0.307702 O\n0.726669 0.785690 0.692298 O\n0.667562 0.426165 0.114192 O\n0.332438 0.573835 0.885808 O\n0.403666 0.168111 0.036748 O\n0.596334 0.831889 0.963252 O\n0.563924 0.025587 0.235216 O\n0.436076 0.974413 0.764784 O\n0.304831 0.567095 0.564116 O\n0.695169 0.432905 0.435884 O\n0.981223 0.248291 0.590781 O\n0.018777 0.751709 0.409219 O\n0.946233 0.400753 0.816621 O\n0.053767 0.599247 0.183379 O\n0.218819 0.194318 0.747581 O\n0.781181 0.805682 0.252419 O\n0.028067 0.811312 0.895828 O\n0.971933 0.188688 0.104172 O\n0.214766 0.934704 0.604502 O\n0.785234 0.065296 0.395498 O\n",
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"elements": [
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"density": 3.4200978287403383,
"density_atomic": 0.09257174949596987,
"volume": 367.28267732997955,
"volume_molar": 6.505376416443523,
"formula_full": "Sr2 Fe2 B2 P4 H4 O20",
"formula_reduced": "SrFeBP2(HO5)2",
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"energy": -130.9421725,
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"updated_at": "2021-11-28T01:36:18.223000Z",
"spacegroup": 2
},
{
"id": "mp-1202358",
"created_at": "2022-09-04T14:46:24.051337Z",
"structure_string": "Sr2 Fe2 B2 P4 H4 O20\n1.0\n6.535212 -0.028531 -1.385605\n-2.076866 5.993032 -2.279619\n0.013239 -0.008462 9.392874\nSr Fe B P H O\n2 2 2 4 4 20\ndirect\n0.654741 0.888509 0.265631 Sr\n0.345259 0.111491 0.734369 Sr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.971045 0.725501 0.753409 B\n0.028955 0.274499 0.246591 B\n0.642867 0.374940 0.167149 P\n0.357133 0.625060 0.832851 P\n0.791824 0.035306 0.676216 P\n0.208176 0.964694 0.323784 P\n0.794565 0.748343 0.916990 H\n0.205435 0.251657 0.083010 H\n0.843686 0.392739 0.588669 H\n0.156314 0.607261 0.411331 H\n0.581032 0.522011 0.307702 O\n0.418968 0.477989 0.692298 O\n0.781753 0.540357 0.114192 O\n0.218247 0.459643 0.885808 O\n0.440414 0.204859 0.036748 O\n0.559586 0.795141 0.963252 O\n0.799140 0.260803 0.235216 O\n0.200860 0.739197 0.764784 O\n0.868947 0.131211 0.564116 O\n0.131053 0.868789 0.435884 O\n0.572005 0.839072 0.590781 O\n0.427995 0.160928 0.409219 O\n0.762854 0.217374 0.816621 O\n0.237146 0.782626 0.183379 O\n0.966400 0.941898 0.747581 O\n0.033600 0.058102 0.252419 O\n0.923894 0.707140 0.895828 O\n0.076106 0.292860 0.104172 O\n0.819268 0.539207 0.604502 O\n0.180732 0.460793 0.395498 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
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],
"chemical_system": "B-Fe-H-O-P-Sr",
"density": 3.4200983970750456,
"density_atomic": 0.092571764879079,
"volume": 367.2826162967961,
"volume_molar": 6.505375335412871,
"formula_full": "Sr2 Fe2 B2 P4 H4 O20",
"formula_reduced": "SrFeBP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.52802922,
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"updated_at": "2021-11-28T01:37:31.712000Z",
"spacegroup": 2
},
{
"id": "mp-27338",
"created_at": "2022-09-04T14:46:22.211587Z",
"structure_string": "Sr8 Fe8 F40\n1.0\n7.410207 0.000000 0.000000\n0.000000 7.158395 0.000000\n0.000000 1.406124 14.865247\nSr Fe F\n8 8 40\ndirect\n0.157925 0.999134 0.637533 Sr\n0.657925 0.000866 0.862467 Sr\n0.842075 0.000866 0.362467 Sr\n0.342075 0.999134 0.137533 Sr\n0.654346 0.314125 0.587084 Sr\n0.154346 0.685875 0.912916 Sr\n0.345654 0.685875 0.412916 Sr\n0.845654 0.314125 0.087084 Sr\n0.184239 0.188562 0.875258 Fe\n0.684239 0.811438 0.624742 Fe\n0.815761 0.811438 0.124742 Fe\n0.315761 0.188562 0.375258 Fe\n0.116635 0.493001 0.661333 Fe\n0.616635 0.506999 0.838667 Fe\n0.883365 0.506999 0.338667 Fe\n0.383365 0.493001 0.161333 Fe\n0.321873 0.043202 0.967189 F\n0.821873 0.956798 0.532811 F\n0.678127 0.956798 0.032811 F\n0.178127 0.043202 0.467189 F\n0.075520 0.346448 0.958770 F\n0.575520 0.653552 0.541230 F\n0.924480 0.653552 0.041230 F\n0.424480 0.346448 0.458770 F\n0.363739 0.394629 0.856077 F\n0.863739 0.605371 0.643923 F\n0.636261 0.605371 0.143923 F\n0.136261 0.394629 0.356077 F\n0.309558 0.033046 0.793755 F\n0.809558 0.966954 0.706245 F\n0.690442 0.966954 0.206245 F\n0.190442 0.033046 0.293755 F\n0.504592 0.299571 0.098576 F\n0.004592 0.700429 0.401424 F\n0.495408 0.700429 0.901424 F\n0.995408 0.299571 0.598576 F\n0.305951 0.680757 0.067570 F\n0.805951 0.319243 0.432430 F\n0.694049 0.319243 0.932430 F\n0.194049 0.680757 0.567570 F\n0.340568 0.687358 0.241694 F\n0.840568 0.312642 0.258306 F\n0.659432 0.312642 0.758306 F\n0.159432 0.687358 0.741694 F\n0.445642 0.319787 0.272058 F\n0.945642 0.680213 0.227942 F\n0.554358 0.680213 0.727942 F\n0.054358 0.319787 0.772058 F\n0.170847 0.345805 0.149009 F\n0.670847 0.654195 0.350991 F\n0.829153 0.654195 0.850991 F\n0.329153 0.345805 0.649009 F\n0.507692 0.001538 0.390014 F\n0.007692 0.998462 0.109986 F\n0.492308 0.998462 0.609986 F\n0.992308 0.001538 0.890014 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Sr",
"density": 4.0172703614033765,
"density_atomic": 0.07101823884685089,
"volume": 788.5298327484949,
"volume_molar": 8.479710082626239,
"formula_full": "Sr8 Fe8 F40",
"formula_reduced": "SrFeF5",
"formula_anonymous": "ABC5",
"energy": -344.56426218,
"energy_per_atom": -6.152933253214286,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.984000Z",
"spacegroup": 14
},
{
"id": "mp-690817",
"created_at": "2022-09-04T14:44:25.444612Z",
"structure_string": "Sr1 Fe1 Mo1 O5\n1.0\n4.857846 0.000000 0.000000\n-0.298179 4.976731 0.000000\n-2.036499 -2.353037 5.223466\nSr Fe Mo O\n1 1 1 5\ndirect\n0.282351 0.272493 0.488884 Sr\n0.922740 0.925458 0.861995 Fe\n0.555510 0.556537 0.112369 Mo\n0.854106 0.874299 0.176145 O\n0.669865 0.277291 0.884820 O\n0.683610 0.686682 0.482587 O\n0.256469 0.646598 0.888753 O\n0.272448 0.257742 0.098646 O\n",
"nsites": 8,
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"elements": [
"Sr",
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"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Sr",
"density": 4.199910603827969,
"density_atomic": 0.06334951652001966,
"volume": 126.28352100322417,
"volume_molar": 9.506214239372904,
"formula_full": "Sr1 Fe1 Mo1 O5",
"formula_reduced": "SrFeMoO5",
"formula_anonymous": "ABCD5",
"energy": -62.90229076,
"energy_per_atom": -7.862786345,
"energy_above_hull": null,
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"energy_uncorrected": -54.00929076,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.329000Z",
"spacegroup": 1
},
{
"id": "mp-1245611",
"created_at": "2022-09-04T14:44:05.476857Z",
"structure_string": "Sr1 Fe2 N2\n1.0\n3.424928 0.000135 0.000300\n-1.712347 2.966172 -0.000077\n0.000552 0.000157 6.205202\nSr Fe N\n1 2 2\ndirect\n0.000003 0.000001 0.500018 Sr\n0.666574 0.333326 0.110622 Fe\n0.333425 0.666672 0.889356 Fe\n0.666642 0.333339 0.798404 N\n0.333356 0.666662 0.201600 N\n",
"nsites": 5,
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-N-Sr",
"density": 5.9879706237436965,
"density_atomic": 0.0793152002288177,
"volume": 63.03961895797298,
"volume_molar": 7.5926691764335565,
"formula_full": "Sr1 Fe2 N2",
"formula_reduced": "Sr(FeN)2",
"formula_anonymous": "AB2C2",
"energy": -36.83578076,
"energy_per_atom": -7.367156152,
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"updated_at": "2021-11-28T01:36:39.034000Z",
"spacegroup": 164
},
{
"id": "mp-1195488",
"created_at": "2022-09-04T14:46:07.591860Z",
"structure_string": "Sr2 Fe2 Ni4 P6 O24\n1.0\n-3.290288 5.247829 6.648609\n3.290288 -5.247829 6.648609\n3.290288 5.247829 -6.648609\nSr Fe Ni P O\n2 2 4 6 24\ndirect\n0.250000 0.343318 0.093318 Sr\n0.750000 0.656682 0.906682 Sr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.116450 0.116450 0.500000 Ni\n0.383550 0.883550 0.000000 Ni\n0.616450 0.116450 0.000000 Ni\n0.883550 0.883550 0.500000 Ni\n0.250000 0.837941 0.587941 P\n0.750000 0.162059 0.412059 P\n0.321807 0.321807 0.500000 P\n0.178193 0.678193 0.000000 P\n0.821807 0.321807 0.000000 P\n0.678193 0.678193 0.500000 P\n0.344040 0.795143 0.451104 O\n0.655960 0.204857 0.548896 O\n0.844040 0.392936 0.548896 O\n0.155960 0.607064 0.451104 O\n0.132133 0.983304 0.615436 O\n0.632133 0.016696 0.148829 O\n0.867867 0.016696 0.384564 O\n0.367867 0.983304 0.851171 O\n0.347299 0.202490 0.277667 O\n0.075177 0.797510 0.144809 O\n0.847299 0.569632 0.144809 O\n0.575177 0.430368 0.277667 O\n0.652701 0.797510 0.722333 O\n0.924823 0.202490 0.855191 O\n0.152701 0.430368 0.855191 O\n0.424823 0.569632 0.722333 O\n0.132354 0.287032 0.431056 O\n0.144025 0.712968 0.845323 O\n0.632354 0.201298 0.845323 O\n0.644025 0.798702 0.431056 O\n0.867646 0.712968 0.568944 O\n0.855975 0.287032 0.154677 O\n0.367646 0.798702 0.154677 O\n0.355975 0.201298 0.568944 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 3.9471270513751024,
"density_atomic": 0.08275213806140723,
"volume": 459.20263681648487,
"volume_molar": 7.277323463873764,
"formula_full": "Sr2 Fe2 Ni4 P6 O24",
"formula_reduced": "SrFeNi2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -289.31776537,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.456000Z",
"spacegroup": 74
},
{
"id": "mp-21145",
"created_at": "2022-09-04T14:45:40.069644Z",
"structure_string": "Sr2 Fe2 O4\n1.0\n0.000000 4.057366 3.490994\n4.057377 0.000000 -3.490993\n-0.000001 4.057366 -3.490994\nSr Fe O\n2 2 4\ndirect\n0.750000 0.500000 0.750000 Sr\n0.250000 0.500000 0.250000 Sr\n0.500001 0.000000 0.500001 Fe\n0.000000 0.000001 0.000000 Fe\n0.249997 0.000000 0.249997 O\n0.750003 0.000000 0.750003 O\n0.249996 0.499993 0.750004 O\n0.750004 0.500006 0.249996 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.069882842912433,
"density_atomic": 0.06960193071682864,
"volume": 114.93934029714677,
"volume_molar": 8.652261076636975,
"formula_full": "Sr2 Fe2 O4",
"formula_reduced": "SrFeO2",
"formula_anonymous": "ABC2",
"energy": -58.44928458,
"energy_per_atom": -7.3061605725,
"energy_above_hull": null,
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"energy_uncorrected": -51.18928458,
"band_gap": 0.2082000000000001,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.604000Z",
"spacegroup": 123
},
{
"id": "mp-21926",
"created_at": "2022-09-04T14:41:34.108195Z",
"structure_string": "Sr8 Fe16 O32\n1.0\n11.030961 0.000000 0.000000\n0.000000 8.246906 0.000000\n0.000000 7.912649 9.342483\nSr Fe O\n8 16 32\ndirect\n0.390192 0.721074 0.273207 Sr\n0.890192 0.278926 0.226793 Sr\n0.609808 0.278926 0.726793 Sr\n0.109808 0.721074 0.773207 Sr\n0.846562 0.702937 0.298431 Sr\n0.346562 0.297063 0.201569 Sr\n0.153438 0.297063 0.701569 Sr\n0.653438 0.702937 0.798431 Sr\n0.612079 0.663319 0.094380 Fe\n0.112079 0.336681 0.405620 Fe\n0.387921 0.336681 0.905620 Fe\n0.887921 0.663319 0.594380 Fe\n0.387104 0.757970 0.568892 Fe\n0.887104 0.242030 0.931108 Fe\n0.612896 0.242030 0.431108 Fe\n0.112896 0.757970 0.068892 Fe\n0.636047 0.103482 0.092313 Fe\n0.136047 0.896518 0.407687 Fe\n0.363953 0.896518 0.907687 Fe\n0.863953 0.103482 0.592313 Fe\n0.639120 0.844946 0.432218 Fe\n0.139120 0.155054 0.067782 Fe\n0.360880 0.155054 0.567782 Fe\n0.860880 0.844946 0.932218 Fe\n0.480210 0.746513 0.442489 O\n0.980210 0.253487 0.057511 O\n0.519790 0.253487 0.557511 O\n0.019790 0.746513 0.942489 O\n0.523786 0.799838 0.920499 O\n0.023786 0.200162 0.579501 O\n0.476214 0.200162 0.079501 O\n0.976214 0.799838 0.420499 O\n0.216576 0.680298 0.587888 O\n0.716576 0.319702 0.912112 O\n0.783424 0.319702 0.412112 O\n0.283424 0.680298 0.087888 O\n0.759092 0.597203 0.046391 O\n0.259092 0.402797 0.453609 O\n0.240908 0.402797 0.953609 O\n0.740908 0.597203 0.546391 O\n0.530383 0.417008 0.252004 O\n0.030383 0.582992 0.247996 O\n0.469617 0.582992 0.747996 O\n0.969617 0.417008 0.752004 O\n0.724064 0.034138 0.252831 O\n0.224064 0.965862 0.247169 O\n0.275936 0.965862 0.747169 O\n0.775936 0.034138 0.752831 O\n0.864248 0.949073 0.030520 O\n0.364248 0.050927 0.469480 O\n0.135752 0.050927 0.969480 O\n0.635752 0.949073 0.530520 O\n0.889465 0.824178 0.655982 O\n0.389465 0.175822 0.844018 O\n0.110535 0.175822 0.344018 O\n0.610535 0.824178 0.155982 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Fe-O-Sr",
"density": 4.115624740182445,
"density_atomic": 0.06589027455530172,
"volume": 849.8978093193282,
"volume_molar": 9.139650427386846,
"formula_full": "Sr8 Fe16 O32",
"formula_reduced": "Sr(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -427.68570805,
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"band_gap": 1.6125,
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"updated_at": "2021-11-28T01:35:25.856000Z",
"spacegroup": 14
},
{
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"elements": [
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],
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{
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"formula_full": "Sr1 Fe1 O3",
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{
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"density": 5.229499395024167,
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"volume": 82.95790711018567,
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"formula_full": "Sr1 Fe2 P2",
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"updated_at": "2021-11-28T01:36:30.329000Z",
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},
{
"id": "mp-17881",
"created_at": "2022-09-04T14:40:29.583413Z",
"structure_string": "Sr4 Fe4 P8 O28\n1.0\n5.425071 0.000000 -0.027762\n0.000000 8.391305 0.000000\n0.017877 0.000000 12.916707\nSr Fe P O\n4 4 8 28\ndirect\n0.713373 0.836846 0.777756 Sr\n0.786627 0.336846 0.722244 Sr\n0.286626 0.163155 0.222245 Sr\n0.213373 0.663155 0.277756 Sr\n0.681318 0.849157 0.105195 Fe\n0.318682 0.150843 0.894804 Fe\n0.818681 0.349157 0.394805 Fe\n0.181318 0.650843 0.605195 Fe\n0.688807 0.700068 0.480255 P\n0.811193 0.200068 0.019745 P\n0.311194 0.299931 0.519746 P\n0.188806 0.799931 0.980254 P\n0.249368 0.537248 0.833985 P\n0.749367 0.962751 0.333985 P\n0.750632 0.462751 0.166015 P\n0.250632 0.037249 0.666015 P\n0.051632 0.619731 0.766635 O\n0.448369 0.119732 0.733365 O\n0.948370 0.380269 0.233365 O\n0.551631 0.880269 0.266635 O\n0.410390 0.670162 0.470563 O\n0.089609 0.170162 0.029437 O\n0.589610 0.329838 0.529437 O\n0.910391 0.829838 0.970563 O\n0.740210 0.884295 0.448484 O\n0.759791 0.384295 0.051516 O\n0.259790 0.115705 0.551515 O\n0.240210 0.615705 0.948485 O\n0.793277 0.687792 0.590502 O\n0.706721 0.187792 0.909498 O\n0.206722 0.312207 0.409498 O\n0.293278 0.812208 0.090503 O\n0.824166 0.637438 0.151573 O\n0.675833 0.137439 0.348427 O\n0.175833 0.362561 0.848427 O\n0.324167 0.862561 0.651573 O\n0.664230 0.096589 0.097231 O\n0.835771 0.596590 0.402770 O\n0.509683 0.559648 0.792296 O\n0.164231 0.403411 0.597230 O\n0.009684 0.940351 0.292296 O\n0.490316 0.440351 0.207703 O\n0.990317 0.059648 0.707704 O\n0.335769 0.903410 0.902770 O\n",
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"formula_full": "Sr4 Fe4 P8 O28",
"formula_reduced": "SrFeP2O7",
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"updated_at": "2021-11-28T01:34:59.011000Z",
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}