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{
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"results": [
{
"id": "mp-1196858",
"created_at": "2022-09-04T14:41:26.944743Z",
"structure_string": "Rb2 Cu1 P4 H8 O16\n1.0\n6.699266 0.013441 2.120008\n0.399252 7.561113 0.750917\n-0.070478 -0.087289 7.920191\nRb Cu P H O\n2 1 4 8 16\ndirect\n0.390403 0.278336 0.221721 Rb\n0.609597 0.721664 0.778279 Rb\n0.000000 0.500000 0.000000 Cu\n0.753195 0.806628 0.239130 P\n0.246805 0.193372 0.760870 P\n0.167223 0.736406 0.236470 P\n0.832777 0.263594 0.763530 P\n0.445632 0.735749 0.390155 H\n0.554368 0.264251 0.609845 H\n0.239089 0.958872 0.031949 H\n0.760911 0.041128 0.968051 H\n0.873744 0.305869 0.378373 H\n0.126256 0.694131 0.621627 H\n0.888991 0.182451 0.224823 H\n0.111009 0.817549 0.775177 H\n0.768400 0.662776 0.112976 O\n0.231600 0.337224 0.887024 O\n0.572143 0.782656 0.409547 O\n0.427857 0.217344 0.590453 O\n0.757582 0.995079 0.156870 O\n0.242418 0.004921 0.843130 O\n0.932055 0.774690 0.332032 O\n0.067945 0.225310 0.667968 O\n0.192982 0.614261 0.087641 O\n0.807018 0.385739 0.912359 O\n0.256511 0.666247 0.382716 O\n0.743489 0.333753 0.617284 O\n0.254293 0.919949 0.156995 O\n0.745707 0.080051 0.843005 O\n0.948474 0.283730 0.254934 O\n0.051526 0.716270 0.745066 O\n",
"nsites": 31,
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"elements": [
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"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P-Rb",
"density": 2.5669812068893583,
"density_atomic": 0.0769917821591697,
"volume": 402.6403744741465,
"volume_molar": 7.8217968088465195,
"formula_full": "Rb2 Cu1 P4 H8 O16",
"formula_reduced": "Rb2CuP4(HO2)8",
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"energy": -197.2025501,
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"updated_at": "2021-11-28T01:35:29.121000Z",
"spacegroup": 2
},
{
"id": "mp-999490",
"created_at": "2022-09-04T14:41:27.310460Z",
"structure_string": "Na1 Dy1 S2\n1.0\n6.743991 -1.994425 0.000000\n6.743991 1.994425 0.000000\n6.154173 0.000000 3.403719\nNa Dy S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Dy\n0.742743 0.742743 0.742743 S\n0.257257 0.257257 0.257257 S\n",
"nsites": 4,
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"elements": [
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"Dy",
"S"
],
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"density": 4.526991602289622,
"density_atomic": 0.0436859319858871,
"volume": 91.56265685924281,
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"formula_full": "Na1 Dy1 S2",
"formula_reduced": "NaDyS2",
"formula_anonymous": "ABC2",
"energy": -22.58313338,
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"energy_uncorrected": -21.57713338,
"band_gap": 2.3212999999999995,
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"total_magnetization": 1.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.020000Z",
"spacegroup": 166
},
{
"id": "mp-560966",
"created_at": "2022-09-04T14:41:26.952700Z",
"structure_string": "K8 Ru4 N4 Cl20 O4\n1.0\n7.059107 0.000000 0.000000\n0.000000 10.584725 0.000000\n0.000000 0.000000 13.641379\nK Ru N Cl O\n8 4 4 20 4\ndirect\n0.645298 0.249746 0.104375 K\n0.854702 0.750254 0.604375 K\n0.646220 0.750189 0.102756 K\n0.145298 0.250254 0.895625 K\n0.353780 0.250189 0.397244 K\n0.853780 0.249811 0.602756 K\n0.354702 0.749746 0.395625 K\n0.146220 0.749811 0.897244 K\n0.328892 0.998270 0.642048 Ru\n0.671108 0.498270 0.857952 Ru\n0.828892 0.501730 0.357952 Ru\n0.171108 0.001730 0.142048 Ru\n0.988799 0.502682 0.260837 N\n0.511201 0.497318 0.760837 N\n0.011201 0.002682 0.239163 N\n0.488799 0.997318 0.739163 N\n0.910464 0.000622 0.027738 Cl\n0.316493 0.224792 0.636544 Cl\n0.376503 0.001160 0.003485 Cl\n0.317670 0.771596 0.635407 Cl\n0.682330 0.271596 0.864593 Cl\n0.589536 0.999378 0.527738 Cl\n0.623498 0.501160 0.496515 Cl\n0.816493 0.275208 0.363456 Cl\n0.551417 0.502061 0.255082 Cl\n0.876502 0.498840 0.996515 Cl\n0.410464 0.499378 0.972262 Cl\n0.182330 0.228404 0.135407 Cl\n0.448583 0.002061 0.244918 Cl\n0.089536 0.500622 0.472262 Cl\n0.683507 0.724792 0.863456 Cl\n0.183507 0.775208 0.136544 Cl\n0.948583 0.497939 0.755082 Cl\n0.051417 0.997939 0.744918 Cl\n0.123497 0.998840 0.503485 Cl\n0.817670 0.728404 0.364593 Cl\n0.895020 0.003969 0.299890 O\n0.604980 0.996031 0.799890 O\n0.104980 0.503969 0.200110 O\n0.395020 0.496031 0.700110 O\n",
"nsites": 40,
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"elements": [
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"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-K-N-O-Ru",
"density": 2.5189139279418398,
"density_atomic": 0.039243919135526564,
"volume": 1019.2661915814869,
"volume_molar": 15.345411194032101,
"formula_full": "K8 Ru4 N4 Cl20 O4",
"formula_reduced": "K2RuNCl5O",
"formula_anonymous": "ABCD2E5",
"energy": -196.21337033,
"energy_per_atom": -4.90533425825,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 19
},
{
"id": "mp-1075351",
"created_at": "2022-09-04T14:41:26.955654Z",
"structure_string": "Mg6 Si8\n1.0\n3.610081 0.000000 0.000000\n0.000000 7.073527 0.000000\n0.000000 1.027231 9.682267\nMg Si\n6 8\ndirect\n0.000000 0.316498 0.329191 Mg\n0.500000 0.874073 0.984049 Mg\n0.500000 0.742816 0.702626 Mg\n0.000000 0.202575 0.048821 Mg\n0.500000 0.147915 0.563210 Mg\n0.500000 0.610506 0.424913 Mg\n0.000000 0.909431 0.428872 Si\n0.000000 0.433521 0.635399 Si\n0.500000 0.519356 0.136579 Si\n0.000000 0.565155 0.924045 Si\n0.000000 0.070309 0.785574 Si\n0.500000 0.025126 0.258457 Si\n0.500000 0.337957 0.821215 Si\n0.000000 0.744633 0.203783 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.488420116014157,
"density_atomic": 0.0566236706288132,
"volume": 247.2464226449502,
"volume_molar": 10.63537685410244,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.03630882,
"energy_per_atom": -3.574022058571429,
"energy_above_hull": null,
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"energy_uncorrected": -50.60430882,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.997000Z",
"spacegroup": 6
},
{
"id": "mp-976412",
"created_at": "2022-09-04T14:41:26.957524Z",
"structure_string": "Li3 Zn1\n1.0\n0.000000 3.212210 3.212210\n3.212210 0.000000 3.212210\n3.212210 3.212210 0.000000\nLi Zn\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Zn"
],
"chemical_system": "Li-Zn",
"density": 2.1601095222763997,
"density_atomic": 0.06034179239567811,
"volume": 66.28904845535371,
"volume_molar": 9.980049516115015,
"formula_full": "Li3 Zn1",
"formula_reduced": "Li3Zn",
"formula_anonymous": "AB3",
"energy": -7.40074581,
"energy_per_atom": -1.8501864525,
"energy_above_hull": null,
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"energy_uncorrected": -7.40074581,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:14.039000Z",
"spacegroup": 225
},
{
"id": "mp-1197886",
"created_at": "2022-09-04T14:41:26.958780Z",
"structure_string": "Rb16 Be16 N48\n1.0\n8.430366 0.000000 0.000000\n0.000000 14.111112 0.000000\n0.000000 0.000000 15.125707\nRb Be N\n16 16 48\ndirect\n0.922844 0.252444 0.478054 Rb\n0.577156 0.752444 0.521946 Rb\n0.422844 0.747556 0.021946 Rb\n0.077156 0.247556 0.978054 Rb\n0.077156 0.747556 0.521946 Rb\n0.422844 0.247556 0.478054 Rb\n0.577156 0.252444 0.978054 Rb\n0.922844 0.752444 0.021946 Rb\n0.274670 0.493981 0.692446 Rb\n0.225330 0.993981 0.307554 Rb\n0.774670 0.506019 0.807554 Rb\n0.725330 0.006019 0.192446 Rb\n0.725330 0.506019 0.307554 Rb\n0.774670 0.006019 0.692446 Rb\n0.225330 0.493981 0.192446 Rb\n0.274670 0.993981 0.807554 Rb\n0.647545 0.030689 0.472697 Be\n0.852455 0.530689 0.527303 Be\n0.147545 0.969311 0.027303 Be\n0.352455 0.469311 0.972697 Be\n0.352455 0.969311 0.527303 Be\n0.147545 0.469311 0.472697 Be\n0.852455 0.030689 0.972697 Be\n0.647545 0.530689 0.027303 Be\n0.973309 0.228525 0.250667 Be\n0.526691 0.728525 0.749333 Be\n0.473309 0.771475 0.249333 Be\n0.026691 0.271475 0.750667 Be\n0.026691 0.771475 0.749333 Be\n0.473309 0.271475 0.250667 Be\n0.526691 0.228525 0.750667 Be\n0.973309 0.728525 0.249333 Be\n0.747686 0.931377 0.484645 N\n0.752314 0.431377 0.515355 N\n0.247686 0.068623 0.015355 N\n0.252314 0.568623 0.984645 N\n0.252314 0.068623 0.515355 N\n0.247686 0.568623 0.484645 N\n0.752314 0.931377 0.984645 N\n0.747686 0.431377 0.015355 N\n0.675225 0.119739 0.539586 N\n0.824775 0.619739 0.460414 N\n0.175225 0.880261 0.960414 N\n0.324775 0.380261 0.039586 N\n0.324775 0.880261 0.460414 N\n0.175225 0.380261 0.539586 N\n0.824775 0.119739 0.039586 N\n0.675225 0.619739 0.960414 N\n0.548959 0.053704 0.382517 N\n0.951041 0.553704 0.617483 N\n0.048959 0.946296 0.117483 N\n0.451041 0.446296 0.882517 N\n0.451041 0.946296 0.617483 N\n0.048959 0.446296 0.382517 N\n0.951041 0.053704 0.882517 N\n0.548959 0.553704 0.117483 N\n0.996319 0.145127 0.308645 N\n0.503681 0.645127 0.691355 N\n0.496319 0.854873 0.191355 N\n0.003681 0.354873 0.808645 N\n0.003681 0.854873 0.691355 N\n0.496319 0.354873 0.308645 N\n0.503681 0.145127 0.808645 N\n0.996319 0.645127 0.191355 N\n0.891782 0.337259 0.223822 N\n0.608218 0.837259 0.776178 N\n0.391782 0.662741 0.276178 N\n0.108218 0.162741 0.723822 N\n0.108218 0.662741 0.776178 N\n0.391782 0.162741 0.223822 N\n0.608218 0.337259 0.723822 N\n0.891782 0.837259 0.276178 N\n0.979562 0.313988 0.168020 N\n0.520438 0.813988 0.831980 N\n0.479562 0.686012 0.331980 N\n0.020438 0.186012 0.668020 N\n0.020438 0.686012 0.831980 N\n0.479562 0.186012 0.168020 N\n0.520438 0.313988 0.668020 N\n0.979562 0.813988 0.331980 N\n",
"nsites": 80,
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"elements": [
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"Be",
"N"
],
"chemical_system": "Be-N-Rb",
"density": 2.015480684362828,
"density_atomic": 0.044459710963721415,
"volume": 1799.3819182783045,
"volume_molar": 13.54516399108846,
"formula_full": "Rb16 Be16 N48",
"formula_reduced": "RbBeN3",
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"energy": -407.36243001,
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"updated_at": "2021-11-28T01:35:19.851000Z",
"spacegroup": 61
},
{
"id": "mp-757170",
"created_at": "2022-09-04T14:41:26.962047Z",
"structure_string": "Li8 Mn6 Sn2 P8 O32\n1.0\n4.841280 -0.011378 6.293671\n-0.025865 10.850103 -0.000062\n-4.841202 0.011306 6.293611\nLi Mn Sn P O\n8 6 2 8 32\ndirect\n0.501880 0.990139 0.503023 Li\n0.001879 0.990153 0.003069 Li\n0.746929 0.990153 0.748122 Li\n0.246977 0.990141 0.248117 Li\n0.499298 0.511631 0.994967 Li\n0.999293 0.511628 0.494985 Li\n0.255016 0.511627 0.750703 Li\n0.755030 0.511634 0.250701 Li\n0.111513 0.214036 0.638481 Mn\n0.393472 0.785160 0.856535 Mn\n0.893464 0.785176 0.356527 Mn\n0.389469 0.723848 0.360521 Mn\n0.889463 0.723889 0.860548 Mn\n0.611512 0.214122 0.138495 Mn\n0.615106 0.283668 0.634892 Sn\n0.115106 0.283664 0.134894 Sn\n0.173171 0.604217 0.076828 P\n0.673171 0.604215 0.576816 P\n0.336327 0.074721 0.913738 P\n0.836266 0.074728 0.413690 P\n0.670978 0.906980 0.079020 P\n0.170988 0.906966 0.579013 P\n0.817289 0.414860 0.932713 P\n0.317285 0.414866 0.432716 P\n0.238310 0.472643 0.011684 O\n0.738345 0.472653 0.511656 O\n0.474098 0.395968 0.275901 O\n0.974098 0.395968 0.775900 O\n0.511946 0.901708 0.238054 O\n0.011955 0.901694 0.738045 O\n0.263996 0.946004 0.986182 O\n0.763817 0.946008 0.486005 O\n0.731993 0.040214 0.018006 O\n0.232002 0.040202 0.517996 O\n0.494390 0.064428 0.755616 O\n0.994381 0.064428 0.255617 O\n0.514021 0.603846 0.735973 O\n0.014025 0.603853 0.235975 O\n0.770150 0.552043 0.979849 O\n0.270196 0.552061 0.479802 O\n0.137360 0.670628 0.913575 O\n0.637354 0.670628 0.413576 O\n0.336421 0.670625 0.112639 O\n0.836381 0.670670 0.612668 O\n0.179398 0.145448 0.870353 O\n0.679386 0.145521 0.370279 O\n0.379724 0.145521 0.070619 O\n0.879658 0.145448 0.570635 O\n0.637805 0.838353 0.915541 O\n0.137818 0.838348 0.415534 O\n0.834458 0.838355 0.112194 O\n0.334465 0.838347 0.612181 O\n0.645736 0.351541 0.910147 O\n0.145736 0.351542 0.410151 O\n0.839851 0.351542 0.104262 O\n0.339848 0.351542 0.604263 O\n",
"nsites": 56,
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"elements": [
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"Mn",
"Sn",
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],
"chemical_system": "Li-Mn-O-P-Sn",
"density": 3.471731451223811,
"density_atomic": 0.08469698033114656,
"volume": 661.1805967704199,
"volume_molar": 7.110218967021911,
"formula_full": "Li8 Mn6 Sn2 P8 O32",
"formula_reduced": "Li4Mn3Sn(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -423.29090215,
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"updated_at": "2021-11-28T01:35:13.482000Z",
"spacegroup": 6
},
{
"id": "mp-1046312",
"created_at": "2022-09-04T14:41:26.965378Z",
"structure_string": "Ba2 Ti3 Tl2 O10\n1.0\n3.993730 0.000000 0.000000\n-0.000031 3.997463 0.000000\n-0.051086 -0.291676 16.456806\nBa Ti Tl O\n2 3 2 10\ndirect\n0.765535 0.777182 0.261053 Ba\n0.291620 0.293399 0.738192 Ba\n0.815676 0.802177 0.859652 Ti\n0.261502 0.246660 0.135605 Ti\n0.718749 0.317519 0.995708 Ti\n0.279146 0.277453 0.438960 Tl\n0.830647 0.785524 0.585964 Tl\n0.767786 0.301361 0.869163 O\n0.766864 0.792949 0.724055 O\n0.260389 0.799946 0.845231 O\n0.113949 0.285784 0.584907 O\n0.274921 0.308024 0.009260 O\n0.764195 0.297298 0.114174 O\n0.273412 0.308362 0.248235 O\n0.260839 0.802800 0.141542 O\n0.635643 0.778271 0.467366 O\n0.768661 0.806586 0.973987 O\n",
"nsites": 17,
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"elements": [
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"Tl",
"O"
],
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"density": 6.23827350306007,
"density_atomic": 0.06470535415168786,
"volume": 262.7294174164805,
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"formula_full": "Ba2 Ti3 Tl2 O10",
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"energy": -128.77407969,
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},
{
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},
{
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"structure_string": "Cs2 Sc6 F20\n1.0\n6.948206 0.000000 0.000000\n0.000000 7.667398 0.000000\n0.000000 0.000000 8.214624\nCs Sc F\n2 6 20\ndirect\n0.991154 0.500000 0.000000 Cs\n0.008846 0.500000 0.500000 Cs\n0.000000 0.004110 0.250000 Sc\n0.000000 0.995891 0.750000 Sc\n0.500000 0.737618 0.250000 Sc\n0.500000 0.262382 0.750000 Sc\n0.500000 0.274314 0.250000 Sc\n0.500000 0.725686 0.750000 Sc\n0.329727 0.504719 0.242003 F\n0.670273 0.495281 0.742003 F\n0.670273 0.504719 0.257997 F\n0.329727 0.495281 0.757997 F\n0.500000 0.005808 0.250000 F\n0.500000 0.994192 0.750000 F\n0.201807 0.188186 0.739225 F\n0.798193 0.811814 0.239225 F\n0.798193 0.188186 0.760775 F\n0.201807 0.811814 0.260775 F\n0.499010 0.273586 0.999881 F\n0.500990 0.726414 0.499881 F\n0.500990 0.273586 0.500119 F\n0.499010 0.726414 0.000119 F\n0.013160 0.000000 0.000000 F\n0.986840 0.000000 0.500000 F\n0.199507 0.198531 0.258570 F\n0.800493 0.801469 0.758570 F\n0.800493 0.198531 0.241430 F\n0.199507 0.801469 0.741430 F\n",
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},
{
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"structure_string": "Gd8 Br12 N4\n1.0\n8.399896 0.000000 0.000000\n-1.246075 8.366688 0.000000\n-2.576520 -3.417144 9.460956\nGd Br N\n8 12 4\ndirect\n0.099607 0.842292 0.270949 Gd\n0.900393 0.157708 0.729051 Gd\n0.574131 0.920008 0.359229 Gd\n0.425869 0.079992 0.640771 Gd\n0.300348 0.239665 0.322541 Gd\n0.699652 0.760335 0.677459 Gd\n0.152937 0.921460 0.939814 Gd\n0.847063 0.078540 0.060186 Gd\n0.734428 0.763769 0.119902 Br\n0.265572 0.236231 0.880098 Br\n0.532071 0.139620 0.172747 Br\n0.467929 0.860380 0.827253 Br\n0.282277 0.688386 0.092495 Br\n0.717723 0.311614 0.907505 Br\n0.426951 0.425187 0.631186 Br\n0.573049 0.574813 0.368814 Br\n0.045501 0.437060 0.251838 Br\n0.954499 0.562940 0.748162 Br\n0.079229 0.843718 0.560584 Br\n0.920771 0.156282 0.439416 Br\n0.348427 0.022708 0.405316 N\n0.651573 0.977292 0.594684 N\n0.098555 0.027195 0.147324 N\n0.901445 0.972805 0.852676 N\n",
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{
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]
}