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{
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"structure_string": "Sr2 Ni6 P8 O28\n1.0\n7.767315 0.000000 0.000000\n0.000000 7.506336 0.000000\n0.000000 3.617847 8.838167\nSr Ni P O\n2 6 8 28\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.126070 0.815682 0.524780 Ni\n0.626070 0.184318 0.975220 Ni\n0.873930 0.184318 0.475220 Ni\n0.373930 0.815682 0.024780 Ni\n0.941737 0.396307 0.701284 P\n0.441737 0.603693 0.798716 P\n0.058263 0.603693 0.298716 P\n0.558263 0.396307 0.201284 P\n0.202975 0.110753 0.693071 P\n0.702975 0.889247 0.806929 P\n0.797025 0.889247 0.306929 P\n0.297025 0.110753 0.193071 P\n0.375024 0.155547 0.610693 O\n0.875024 0.844453 0.889307 O\n0.624976 0.844453 0.389307 O\n0.124976 0.155547 0.110693 O\n0.383545 0.731334 0.634422 O\n0.883545 0.268666 0.865578 O\n0.616455 0.268666 0.365578 O\n0.116455 0.731334 0.134422 O\n0.819356 0.375231 0.583944 O\n0.319356 0.624769 0.916056 O\n0.180644 0.624769 0.416056 O\n0.680644 0.375231 0.083944 O\n0.128358 0.317854 0.677007 O\n0.628358 0.682146 0.822993 O\n0.871642 0.682146 0.322993 O\n0.371642 0.317854 0.177007 O\n0.518920 0.599610 0.192781 O\n0.018920 0.400390 0.307219 O\n0.481080 0.400390 0.807219 O\n0.981080 0.599610 0.692781 O\n0.790419 0.999071 0.134846 O\n0.290419 0.000929 0.365154 O\n0.209581 0.000929 0.865154 O\n0.709581 0.999071 0.634846 O\n0.425118 0.025871 0.112349 O\n0.925118 0.974129 0.387651 O\n0.574882 0.974129 0.887651 O\n0.074882 0.025871 0.612349 O\n",
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{
"id": "mp-19119",
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"structure_string": "Sr2 Ni1 Os1 O6\n1.0\n-2.656584 2.656584 4.483803\n2.656584 -2.656584 4.483803\n2.656584 2.656584 -4.483803\nSr Ni Os O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Os\n0.693446 0.807677 0.501123 O\n0.807677 0.306554 0.114231 O\n0.192323 0.693446 0.885769 O\n0.306554 0.192323 0.498877 O\n0.280783 0.280783 0.000000 O\n0.719217 0.719217 0.000000 O\n",
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"elements": [
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"density": 6.823893854427743,
"density_atomic": 0.07900350880030363,
"volume": 126.57665655429177,
"volume_molar": 7.622624427001216,
"formula_full": "Sr2 Ni1 Os1 O6",
"formula_reduced": "Sr2NiOsO6",
"formula_anonymous": "ABC2D6",
"energy": -70.88171616999999,
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"updated_at": "2021-11-28T01:37:55.981000Z",
"spacegroup": 87
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{
"id": "mp-1218709",
"created_at": "2022-09-04T14:42:15.254612Z",
"structure_string": "Sr2 Ni1 O3 F1\n1.0\n-1.917190 1.917190 6.574884\n1.917190 -1.917190 6.574884\n1.917190 1.917190 -6.574884\nSr Ni O F\n2 1 3 1\ndirect\n0.635914 0.635914 0.000000 Sr\n0.361240 0.361240 0.000000 Sr\n0.980715 0.980715 0.000000 Ni\n0.502342 0.002342 0.500000 O\n0.002342 0.502342 0.500000 O\n0.827450 0.827450 0.000000 O\n0.172497 0.172497 0.000000 F\n",
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"elements": [
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],
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"density": 5.169353010346594,
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"volume": 96.6670346609118,
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"formula_full": "Sr2 Ni1 O3 F1",
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"spacegroup": 107
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{
"id": "mp-21150",
"created_at": "2022-09-04T14:46:22.040599Z",
"structure_string": "Sr2 Ni1 N6 O12\n1.0\n0.000000 5.049384 5.049384\n5.049384 0.000000 5.049384\n5.049384 5.049384 0.000000\nSr Ni N O\n2 1 6 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ni\n0.188907 0.188907 0.811093 N\n0.811093 0.188907 0.188907 N\n0.188907 0.811093 0.188907 N\n0.188907 0.811093 0.811093 N\n0.811093 0.188907 0.811093 N\n0.811093 0.811093 0.188907 N\n0.341405 0.000000 0.000000 O\n0.341405 0.000000 0.658595 O\n0.000000 0.341405 0.000000 O\n0.341405 0.658595 0.000000 O\n0.658595 0.000000 0.341405 O\n0.000000 0.000000 0.658595 O\n0.000000 0.658595 0.341405 O\n0.658595 0.341405 0.000000 O\n0.658595 0.000000 0.000000 O\n0.000000 0.341405 0.658595 O\n0.000000 0.000000 0.341405 O\n0.000000 0.658595 0.000000 O\n",
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"formula_full": "Sr2 Ni1 N6 O12",
"formula_reduced": "Sr2Ni(NO2)6",
"formula_anonymous": "AB2C6D12",
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"energy_per_atom": -5.18218009047619,
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"updated_at": "2021-11-28T01:37:34.344000Z",
"spacegroup": 225
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{
"id": "mp-25053",
"created_at": "2022-09-04T14:39:37.122759Z",
"structure_string": "Sr2 Ni1 Mo1 O6\n1.0\n0.000000 3.989730 3.989730\n3.989730 0.000000 3.989730\n3.989730 3.989730 0.000000\nSr Ni Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Mo\n0.257144 0.742856 0.257144 O\n0.742856 0.742856 0.257144 O\n0.257144 0.257144 0.742856 O\n0.257144 0.742856 0.742856 O\n0.742856 0.257144 0.742856 O\n0.742856 0.257144 0.257144 O\n",
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"elements": [
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"density": 5.567566672837445,
"density_atomic": 0.07872986111271275,
"volume": 127.01660918318665,
"volume_molar": 7.6491189935905854,
"formula_full": "Sr2 Ni1 Mo1 O6",
"formula_reduced": "Sr2NiMoO6",
"formula_anonymous": "ABC2D6",
"energy": -74.39444802,
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"updated_at": "2021-11-28T01:34:28.210000Z",
"spacegroup": 225
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{
"id": "mp-18940",
"created_at": "2022-09-04T14:47:39.341400Z",
"structure_string": "Sr4 Ni2 Mo2 O12\n1.0\n4.861218 0.000010 -2.805046\n-1.594873 4.617346 2.850861\n6.503516 -4.550387 5.655937\nSr Ni Mo O\n4 2 2 12\ndirect\n0.624999 0.375000 0.125000 Sr\n0.124999 0.875000 0.625000 Sr\n0.375001 0.625000 0.875000 Sr\n0.875001 0.125000 0.375000 Sr\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.000001 0.000001 0.000004 Mo\n0.499999 0.499999 0.499996 Mo\n0.120884 0.362644 0.120881 O\n0.620885 0.862649 0.620883 O\n0.879115 0.637351 0.879117 O\n0.379116 0.137356 0.379119 O\n0.157964 0.358802 0.641202 O\n0.657969 0.858801 0.141201 O\n0.681977 0.399579 0.600421 O\n0.181982 0.899582 0.100417 O\n0.818023 0.100421 0.899579 O\n0.318018 0.600418 0.399583 O\n0.342036 0.141198 0.858798 O\n0.842031 0.641199 0.358799 O\n",
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"elements": [
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],
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"density": 5.570687181240576,
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"volume": 253.890917647127,
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"formula_full": "Sr4 Ni2 Mo2 O12",
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"energy": -149.00425450999998,
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"updated_at": "2021-11-28T01:38:12.923000Z",
"spacegroup": 87
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{
"id": "mp-18982",
"created_at": "2022-09-04T14:48:28.027545Z",
"structure_string": "Sr6 Ni2 Ir2 O12\n1.0\n6.734991 0.014705 -0.216964\n-0.224539 6.731264 -0.216964\n0.014192 0.014705 6.738470\nSr Ni Ir O\n6 2 2 12\ndirect\n0.749999 0.386374 0.113626 Sr\n0.613625 0.886374 0.250000 Sr\n0.113626 0.750000 0.386374 Sr\n0.250000 0.613626 0.886373 Sr\n0.886374 0.250001 0.613627 Sr\n0.386374 0.113626 0.750000 Sr\n0.750001 0.750000 0.750000 Ni\n0.250000 0.249999 0.250000 Ni\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.787694 0.591144 0.464241 O\n0.591143 0.464240 0.787694 O\n0.464241 0.787693 0.591144 O\n0.035759 0.908857 0.712306 O\n0.908857 0.712307 0.035758 O\n0.712307 0.035759 0.908857 O\n0.212307 0.408857 0.535759 O\n0.408856 0.535759 0.212307 O\n0.535758 0.212306 0.408856 O\n0.964241 0.091143 0.287693 O\n0.287693 0.964241 0.091143 O\n0.091144 0.287694 0.964241 O\n",
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"elements": [
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],
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"density": 6.627585462423742,
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"formula_full": "Sr6 Ni2 Ir2 O12",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 167
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{
"id": "mp-1095155",
"created_at": "2022-09-04T14:45:00.259680Z",
"structure_string": "Sr8 Ni4 Ir4 O24\n1.0\n3.983207 -3.983214 0.000000\n-3.983208 -3.983215 0.000000\n0.000001 -0.000001 -15.915808\nSr Ni Ir O\n8 4 4 24\ndirect\n0.000000 0.500000 0.625000 Sr\n0.500000 0.000000 0.874999 Sr\n0.000000 0.500000 0.125000 Sr\n0.500000 0.000000 0.375002 Sr\n0.000000 0.500000 0.874999 Sr\n0.500000 0.000000 0.125000 Sr\n0.000000 0.500000 0.375002 Sr\n0.500000 0.000000 0.625001 Sr\n0.000001 0.000000 0.501193 Ni\n0.500000 0.500000 0.748803 Ni\n0.000000 0.000000 0.001174 Ni\n0.500000 0.500001 0.248826 Ni\n0.000000 0.000000 0.750889 Ir\n0.500000 0.500000 0.999113 Ir\n0.000000 0.000000 0.250887 Ir\n0.500000 0.500000 0.499112 Ir\n0.000000 0.000000 0.628372 O\n0.500000 0.500000 0.877421 O\n0.000000 0.000000 0.128364 O\n0.500000 0.500000 0.377444 O\n0.244011 0.244011 0.750370 O\n0.744009 0.744009 0.999613 O\n0.244009 0.244009 0.250387 O\n0.744012 0.744012 0.499630 O\n0.755989 0.244011 0.750370 O\n0.255991 0.744009 0.999613 O\n0.755991 0.244009 0.250387 O\n0.255988 0.744012 0.499630 O\n0.000000 0.000000 0.872556 O\n0.500000 0.500000 0.121636 O\n0.000000 0.000000 0.372579 O\n0.500000 0.500000 0.621628 O\n0.755989 0.755989 0.750370 O\n0.255991 0.255991 0.999613 O\n0.755991 0.755991 0.250387 O\n0.255988 0.255988 0.499630 O\n0.244011 0.755989 0.750370 O\n0.744009 0.255991 0.999613 O\n0.244009 0.755991 0.250387 O\n0.744012 0.255988 0.499630 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ir-Ni-O-Sr",
"density": 6.8671478401960115,
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"volume": 505.0394603855963,
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"formula_full": "Sr8 Ni4 Ir4 O24",
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"formula_anonymous": "ABC2D6",
"energy": -273.81887673,
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"updated_at": "2021-11-28T01:36:49.184000Z",
"spacegroup": 225
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{
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"created_at": "2022-09-04T14:41:24.168119Z",
"structure_string": "Sr2 Ni1 Ir1 O6\n1.0\n-2.804041 2.804041 4.015351\n2.804041 -2.804041 4.015351\n2.804041 2.804041 -4.015351\nSr Ni Ir O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ir\n0.256466 0.256466 0.000000 O\n0.743534 0.743534 0.000000 O\n0.222780 0.289611 0.512392 O\n0.777220 0.710389 0.487608 O\n0.289611 0.777220 0.066831 O\n0.710389 0.222780 0.933169 O\n",
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"volume": 126.2851327855621,
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"formula_full": "Sr2 Ni1 Ir1 O6",
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{
"id": "mp-1104703",
"created_at": "2022-09-04T14:45:07.048570Z",
"structure_string": "Sr8 Ni4 Cl4 O12\n1.0\n3.908469 0.000902 0.000000\n0.000902 3.908428 0.000000\n0.000000 0.000002 29.264714\nSr Ni Cl O\n8 4 4 12\ndirect\n0.250000 0.250000 0.452416 Sr\n0.250000 0.250000 0.952406 Sr\n0.750000 0.750000 0.047578 Sr\n0.750000 0.750000 0.547590 Sr\n0.250000 0.250000 0.329569 Sr\n0.250000 0.250000 0.829592 Sr\n0.750000 0.750000 0.170412 Sr\n0.750000 0.750000 0.670455 Sr\n0.750000 0.750001 0.896396 Ni\n0.250000 0.249999 0.103591 Ni\n0.750000 0.750000 0.396428 Ni\n0.250001 0.249999 0.603551 Ni\n0.750000 0.750000 0.289107 Cl\n0.750001 0.750000 0.789124 Cl\n0.250000 0.250001 0.210901 Cl\n0.250000 0.250000 0.710880 Cl\n0.750000 0.750000 0.463274 O\n0.750000 0.750000 0.963282 O\n0.249999 0.249999 0.036687 O\n0.250000 0.250000 0.536741 O\n0.250000 0.750001 0.386298 O\n0.250000 0.750000 0.886313 O\n0.750000 0.250000 0.386294 O\n0.750000 0.250000 0.886315 O\n0.750000 0.250001 0.113711 O\n0.750000 0.250000 0.613689 O\n0.250000 0.749999 0.113708 O\n0.250000 0.750000 0.613693 O\n",
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"elements": [
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"volume": 447.0468598523461,
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"formula_full": "Sr8 Ni4 Cl4 O12",
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},
{
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"structure_string": "Sr8 Ni4 Cl4 O12\n1.0\n-3.900728 3.899642 0.001090\n-3.891644 -3.890609 0.000035\n-3.898177 0.006598 14.717665\nSr Ni Cl O\n8 4 4 12\ndirect\n0.047275 0.797467 0.905150 Sr\n0.547022 0.297215 0.905869 Sr\n0.452967 0.702836 0.094116 Sr\n0.952701 0.202512 0.094885 Sr\n0.170227 0.920271 0.659441 Sr\n0.669942 0.420034 0.660131 Sr\n0.330015 0.579956 0.339904 Sr\n0.829768 0.079707 0.340551 Sr\n0.101263 0.351515 0.797276 Ni\n0.395969 0.145419 0.208459 Ni\n0.604048 0.854537 0.791523 Ni\n0.898822 0.648381 0.202772 Ni\n0.209427 0.459279 0.581283 Cl\n0.711944 0.961825 0.576248 Cl\n0.288051 0.038155 0.423696 Cl\n0.790637 0.540765 0.418508 Cl\n0.035491 0.285523 0.929107 O\n0.537089 0.787418 0.925566 O\n0.462887 0.212600 0.074472 O\n0.964459 0.714400 0.070949 O\n0.371608 0.621891 0.772489 O\n0.855588 0.106148 0.772487 O\n0.855798 0.621693 0.772490 O\n0.371412 0.106302 0.772400 O\n0.144438 0.893897 0.227520 O\n0.628410 0.378155 0.227551 O\n0.628578 0.893744 0.227616 O\n0.144163 0.378358 0.227538 O\n",
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],
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"formula_full": "Sr8 Ni4 Cl4 O12",
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},
{
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"structure_string": "Sr8 Ni4 Cl4 O12\n1.0\n3.887479 3.885824 0.000001\n-3.885579 3.883941 -0.000003\n0.000011 -0.000002 14.723084\nSr Ni Cl O\n8 4 4 12\ndirect\n0.250002 0.999999 0.905804 Sr\n0.750000 0.499998 0.905174 Sr\n0.750000 0.000003 0.094787 Sr\n0.250001 0.500002 0.094435 Sr\n0.250001 0.999998 0.659285 Sr\n0.750001 0.499998 0.659575 Sr\n0.750001 0.000002 0.340299 Sr\n0.250001 0.500002 0.340618 Sr\n0.250000 0.499998 0.791673 Ni\n0.749999 0.499992 0.202720 Ni\n0.749986 0.000001 0.797259 Ni\n0.250000 0.000003 0.208391 Ni\n0.750000 0.999998 0.580543 Cl\n0.250000 0.499999 0.576436 Cl\n0.250000 0.000000 0.423640 Cl\n0.750001 0.500001 0.419676 Cl\n0.749998 0.999998 0.929247 O\n0.250000 0.499998 0.925445 O\n0.250001 0.000001 0.074336 O\n0.750000 0.500000 0.070709 O\n0.492357 0.257569 0.772373 O\n0.007645 0.742427 0.772372 O\n0.492366 0.742411 0.772277 O\n0.007635 0.257585 0.772277 O\n0.492314 0.757561 0.227630 O\n0.007687 0.242446 0.227630 O\n0.492370 0.242494 0.227695 O\n0.007631 0.757513 0.227695 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-Ni-O-Sr",
"density": 4.741615989304604,
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"volume": 444.5990806729225,
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"formula_full": "Sr8 Ni4 Cl4 O12",
"formula_reduced": "Sr2NiClO3",
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"updated_at": "2021-11-28T01:38:18.062000Z",
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}
]
}