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{
"id": "mp-1198128",
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"structure_string": "Sm20 Sn16\n1.0\n-8.189220 0.000000 0.000000\n0.000000 0.000000 -8.364556\n0.000000 -15.883322 0.000000\nSm Sn\n20 16\ndirect\n0.367255 0.834276 0.879124 Sm\n0.867255 0.665724 0.620876 Sm\n0.632745 0.165724 0.379124 Sm\n0.132745 0.334276 0.120876 Sm\n0.632745 0.165724 0.120876 Sm\n0.132745 0.334276 0.379124 Sm\n0.367255 0.834276 0.620876 Sm\n0.867255 0.665724 0.879124 Sm\n0.520383 0.319464 0.900491 Sm\n0.020383 0.180536 0.599509 Sm\n0.479617 0.680536 0.400491 Sm\n0.979617 0.819464 0.099509 Sm\n0.479617 0.680536 0.099509 Sm\n0.979617 0.819464 0.400491 Sm\n0.520383 0.319464 0.599509 Sm\n0.020383 0.180536 0.900491 Sm\n0.197215 0.502046 0.750000 Sm\n0.697215 0.997954 0.750000 Sm\n0.802785 0.497954 0.250000 Sm\n0.302785 0.002046 0.250000 Sm\n0.293296 0.033350 0.041394 Sn\n0.793296 0.466650 0.458606 Sn\n0.706704 0.966650 0.541394 Sn\n0.206704 0.533350 0.958606 Sn\n0.706704 0.966650 0.958606 Sn\n0.206704 0.533350 0.541394 Sn\n0.293296 0.033350 0.458606 Sn\n0.793296 0.466650 0.041394 Sn\n0.566031 0.618916 0.750000 Sn\n0.066031 0.881084 0.750000 Sn\n0.433969 0.381084 0.250000 Sn\n0.933969 0.118916 0.250000 Sn\n0.325707 0.144309 0.750000 Sn\n0.825707 0.355691 0.750000 Sn\n0.674293 0.855691 0.250000 Sn\n0.174293 0.644309 0.250000 Sn\n",
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{
"id": "mp-1102490",
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"structure_string": "Li3 Ni2 Sb1 O6\n1.0\n0.021221 0.000000 -5.231392\n-2.467245 -4.524627 0.895556\n-2.467245 4.524627 0.895556\nLi Ni Sb O\n3 2 1 6\ndirect\n0.500000 0.828656 0.171344 Li\n0.500000 0.171344 0.828656 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.666572 0.333428 Ni\n0.000000 0.333428 0.666572 Ni\n0.000000 0.000000 0.000000 Sb\n0.229010 0.759036 0.759036 O\n0.770990 0.240964 0.240964 O\n0.232787 0.078968 0.398696 O\n0.232787 0.398696 0.078968 O\n0.767213 0.921032 0.601304 O\n0.767213 0.601304 0.921032 O\n",
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],
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"density": 5.068220150310588,
"density_atomic": 0.10289134808322692,
"volume": 116.62788197014797,
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"formula_full": "Li3 Ni2 Sb1 O6",
"formula_reduced": "Li3Ni2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -74.07624361,
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"spacegroup": 12
},
{
"id": "mp-1079720",
"created_at": "2022-09-04T14:42:53.319193Z",
"structure_string": "Ag4 O4\n1.0\n3.639342 0.000000 0.000000\n0.000000 5.637373 0.000000\n0.000000 1.827867 5.569183\nAg O\n4 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.833554 0.283423 0.290376 O\n0.333554 0.216577 0.709624 O\n0.166446 0.716577 0.709624 O\n0.666446 0.783423 0.290376 O\n",
"nsites": 8,
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"elements": [
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"density": 7.2007159993612895,
"density_atomic": 0.07001625176547109,
"volume": 114.25918694986818,
"volume_molar": 8.601061336690766,
"formula_full": "Ag4 O4",
"formula_reduced": "AgO",
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"energy": -34.36538392,
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"updated_at": "2021-11-28T01:36:02.644000Z",
"spacegroup": 14
},
{
"id": "mp-582227",
"created_at": "2022-09-04T14:42:53.596869Z",
"structure_string": "Eu1 Mn2 Sb2\n1.0\n2.244045 -3.886801 0.000000\n2.244045 3.886801 0.000000\n0.000000 0.000000 7.742922\nEu Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.382353 Mn\n0.333333 0.666667 0.617647 Mn\n0.666667 0.333333 0.740172 Sb\n0.333333 0.666667 0.259828 Sb\n",
"nsites": 5,
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"elements": [
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"Mn",
"Sb"
],
"chemical_system": "Eu-Mn-Sb",
"density": 6.21285605061525,
"density_atomic": 0.037017855596147724,
"volume": 135.06995258040627,
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"formula_full": "Eu1 Mn2 Sb2",
"formula_reduced": "Eu(MnSb)2",
"formula_anonymous": "AB2C2",
"energy": -38.34375278,
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"updated_at": "2021-11-28T01:36:00.745000Z",
"spacegroup": 164
},
{
"id": "mp-559426",
"created_at": "2022-09-04T14:42:53.377218Z",
"structure_string": "Pr4 Zr4 O14\n1.0\n0.000000 5.420165 5.420165\n5.420165 0.000000 5.420165\n5.420165 5.420165 0.000000\nPr Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Pr\n0.625000 0.625000 0.125000 Pr\n0.125000 0.625000 0.625000 Pr\n0.625000 0.625000 0.625000 Pr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.125000 0.125000 0.125000 Zr\n0.790672 0.790672 0.209328 O\n0.459328 0.040672 0.459328 O\n0.209328 0.790672 0.790672 O\n0.459328 0.459328 0.040672 O\n0.790672 0.209328 0.790672 O\n0.040672 0.040672 0.459328 O\n0.500000 0.500000 0.500000 O\n0.209328 0.790672 0.209328 O\n0.040672 0.459328 0.040672 O\n0.459328 0.040672 0.040672 O\n0.790672 0.209328 0.209328 O\n0.209328 0.209328 0.790672 O\n0.040672 0.459328 0.459328 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
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"elements": [
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"Zr",
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],
"chemical_system": "O-Pr-Zr",
"density": 6.009375909448226,
"density_atomic": 0.06908045075705031,
"volume": 318.469259521366,
"volume_molar": 8.717575948048346,
"formula_full": "Pr4 Zr4 O14",
"formula_reduced": "Pr2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -206.89117623,
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"total_magnetization": 2.53e-05,
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"updated_at": "2021-11-28T01:35:56.400000Z",
"spacegroup": 227
},
{
"id": "mp-4182",
"created_at": "2022-09-04T14:42:53.469498Z",
"structure_string": "Cr2 Ag2 S4\n1.0\n2.938308 1.771264 0.859948\n-2.938310 1.771265 -0.859944\n-5.836523 0.000017 12.501413\nCr Ag S\n2 2 4\ndirect\n0.499408 0.500587 0.499472 Cr\n0.999406 0.000605 0.999469 Cr\n0.076261 0.923736 0.230222 Ag\n0.576262 0.423736 0.730228 Ag\n0.135067 0.864934 0.408845 S\n0.635063 0.364940 0.908845 S\n0.366665 0.633333 0.097859 S\n0.866668 0.133329 0.597860 S\n",
"nsites": 8,
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"elements": [
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"S"
],
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"density": 5.029493241696318,
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"volume": 147.9080567251228,
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"formula_full": "Cr2 Ag2 S4",
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"formula_anonymous": "ABC2",
"energy": -47.3365861,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.456000Z",
"spacegroup": 160
},
{
"id": "mp-1105569",
"created_at": "2022-09-04T14:42:53.006006Z",
"structure_string": "Y2 Fe17\n1.0\n4.792476 -4.254146 0.000000\n4.792476 4.254146 0.000000\n1.016189 0.000000 6.327159\nY Fe\n2 17\ndirect\n0.659171 0.659171 0.659171 Y\n0.340829 0.340829 0.340829 Y\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.707498 0.292502 0.000000 Fe\n0.000000 0.707498 0.292502 Fe\n0.292502 0.000000 0.707498 Fe\n0.000000 0.292502 0.707498 Fe\n0.707498 0.000000 0.292502 Fe\n0.292502 0.707498 0.000000 Fe\n0.343481 0.343481 0.845625 Fe\n0.845625 0.343481 0.343481 Fe\n0.343481 0.845625 0.343481 Fe\n0.656519 0.656519 0.154375 Fe\n0.154375 0.656519 0.656519 Fe\n0.656519 0.154375 0.656519 Fe\n0.903612 0.903612 0.903612 Fe\n0.096388 0.096388 0.096388 Fe\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Fe-Y",
"density": 7.2548764207080705,
"density_atomic": 0.07364487336574099,
"volume": 257.99487637979496,
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"formula_full": "Y2 Fe17",
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"energy": -157.04950264,
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"updated_at": "2021-11-28T01:36:00.123000Z",
"spacegroup": 166
},
{
"id": "mp-4088",
"created_at": "2022-09-04T14:42:53.508733Z",
"structure_string": "La1 Fe2 Si2\n1.0\n-2.029412 2.029412 4.966254\n2.029412 -2.029412 4.966254\n2.029412 2.029412 -4.966254\nLa Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.644380 0.644380 0.000000 Si\n0.355620 0.355620 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Fe",
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],
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"density": 6.226265258655414,
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"volume": 81.81432794721363,
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"formula_full": "La1 Fe2 Si2",
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"energy": -35.647062909999995,
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{
"id": "mp-540651",
"created_at": "2022-09-04T14:42:53.476402Z",
"structure_string": "Ba8 Mn8 Sn8 S32\n1.0\n0.000000 10.882294 11.166322\n6.503093 0.000000 11.166322\n6.503093 10.882294 0.000000\nBa Mn Sn S\n8 8 8 32\ndirect\n0.749928 0.254279 0.748911 Ba\n0.995721 0.500072 0.003117 Ba\n0.501089 0.003117 0.500072 Ba\n0.248233 0.751767 0.751767 Ba\n0.999501 0.500499 0.500499 Ba\n0.498233 0.001767 0.001767 Ba\n0.246883 0.748911 0.254279 Ba\n0.749501 0.250499 0.250499 Ba\n0.735544 0.515616 0.411971 Mn\n0.238560 0.010207 0.985361 Mn\n0.239793 0.011440 0.484128 Mn\n0.838029 0.913131 0.514456 Mn\n0.765872 0.985361 0.010207 Mn\n0.734384 0.514456 0.913131 Mn\n0.336869 0.411971 0.515616 Mn\n0.264639 0.484128 0.011440 Mn\n0.985570 0.763219 0.739032 Sn\n0.512179 0.739032 0.763219 Sn\n0.015574 0.234849 0.845454 Sn\n0.904122 0.845454 0.234849 Sn\n0.510968 0.737821 0.264430 Sn\n0.486781 0.264430 0.737821 Sn\n0.404546 0.345878 0.234426 Sn\n0.015151 0.234426 0.345878 Sn\n0.958656 0.955637 0.288857 S\n0.221817 0.527473 0.215431 S\n0.219895 0.032763 0.683967 S\n0.294363 0.291344 0.453150 S\n0.217237 0.030105 0.186624 S\n0.961143 0.453150 0.291344 S\n0.687766 0.064325 0.718602 S\n0.457781 0.955478 0.794939 S\n0.715884 0.536468 0.730660 S\n0.034569 0.214720 0.028183 S\n0.529307 0.718602 0.064325 S\n0.713532 0.534116 0.233012 S\n0.297297 0.789396 0.956084 S\n0.793436 0.793266 0.455289 S\n0.958009 0.455289 0.793266 S\n0.035280 0.215431 0.527473 S\n0.063376 0.683967 0.032763 S\n0.531398 0.720693 0.562234 S\n0.185675 0.562234 0.720693 S\n0.293916 0.292777 0.952703 S\n0.791801 0.794939 0.955478 S\n0.796850 0.288857 0.955637 S\n0.455061 0.458199 0.792219 S\n0.794711 0.291991 0.456564 S\n0.016988 0.730660 0.536468 S\n0.294522 0.792219 0.458199 S\n0.566033 0.186624 0.030105 S\n0.456734 0.456564 0.291991 S\n0.460604 0.952703 0.292777 S\n0.519340 0.233012 0.534116 S\n0.957223 0.956084 0.789396 S\n0.722527 0.028184 0.214720 S\n",
"nsites": 56,
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"elements": [
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"Sn",
"S"
],
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"density": 3.691947404813011,
"density_atomic": 0.03543296248273823,
"volume": 1580.4492787550957,
"volume_molar": 16.995871465542262,
"formula_full": "Ba8 Mn8 Sn8 S32",
"formula_reduced": "BaMnSnS4",
"formula_anonymous": "ABCD4",
"energy": -306.35456104,
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"spacegroup": 43
},
{
"id": "mp-1198333",
"created_at": "2022-09-04T14:42:53.525295Z",
"structure_string": "Na20 Cu8 H56 S16 O76\n1.0\n9.632912 0.000000 0.000000\n0.000000 13.923531 0.000000\n0.000000 4.514563 14.865305\nNa Cu H S O\n20 8 56 16 76\ndirect\n0.277963 0.255430 0.480372 Na\n0.777963 0.244570 0.519628 Na\n0.722037 0.744570 0.519628 Na\n0.222037 0.755430 0.480372 Na\n0.041449 0.174683 0.342950 Na\n0.541449 0.325317 0.657050 Na\n0.958551 0.825317 0.657050 Na\n0.458551 0.674683 0.342950 Na\n0.754139 0.083377 0.245688 Na\n0.254139 0.416623 0.754312 Na\n0.245861 0.916623 0.754312 Na\n0.745861 0.583377 0.245688 Na\n0.038310 0.428661 0.347265 Na\n0.538310 0.071339 0.652735 Na\n0.961690 0.571339 0.652735 Na\n0.461690 0.928661 0.347265 Na\n0.542154 0.117116 0.006805 Na\n0.042154 0.382884 0.993195 Na\n0.457846 0.882884 0.993195 Na\n0.957846 0.617116 0.006805 Na\n0.559246 0.306684 0.330232 Cu\n0.059246 0.193316 0.669768 Cu\n0.440754 0.693316 0.669768 Cu\n0.940754 0.806684 0.330232 Cu\n0.250694 0.009227 0.468688 Cu\n0.750694 0.490773 0.531312 Cu\n0.749306 0.990773 0.531312 Cu\n0.249306 0.509227 0.468688 Cu\n0.221591 0.020082 0.255543 H\n0.721591 0.479918 0.744457 H\n0.778409 0.979918 0.744457 H\n0.278409 0.520082 0.255543 H\n0.299976 0.119523 0.261099 H\n0.799977 0.380477 0.738901 H\n0.700024 0.880477 0.738901 H\n0.200024 0.619523 0.261099 H\n0.526968 0.946802 0.159530 H\n0.026968 0.553198 0.840470 H\n0.473032 0.053198 0.840470 H\n0.973032 0.446802 0.159530 H\n0.364532 0.954868 0.140878 H\n0.864532 0.545132 0.859122 H\n0.635468 0.045132 0.859122 H\n0.135468 0.454868 0.140878 H\n0.703151 0.296813 0.966300 H\n0.203151 0.203187 0.033700 H\n0.296849 0.703187 0.033700 H\n0.796849 0.796813 0.966300 H\n0.710261 0.263411 0.877477 H\n0.210261 0.236589 0.122523 H\n0.289739 0.736589 0.122523 H\n0.789739 0.763411 0.877477 H\n0.499505 0.203057 0.161128 H\n0.999505 0.296943 0.838872 H\n0.500495 0.796943 0.838872 H\n0.000495 0.703057 0.161128 H\n0.638784 0.240550 0.110954 H\n0.138784 0.259450 0.889046 H\n0.361216 0.759450 0.889046 H\n0.861216 0.740550 0.110954 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"updated_at": "2021-11-28T01:35:55.538000Z",
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},
{
"id": "mp-510134",
"created_at": "2022-09-04T14:42:53.483082Z",
"structure_string": "Ba4 Tm8 Ni4 O20\n1.0\n5.675707 0.000000 0.000000\n0.000000 7.010122 0.000000\n0.000000 0.000000 12.244736\nBa Tm Ni O\n4 8 4 20\ndirect\n0.250000 0.924647 0.902053 Ba\n0.750000 0.075353 0.097947 Ba\n0.750000 0.424647 0.597947 Ba\n0.250000 0.575353 0.402053 Ba\n0.250000 0.119432 0.291505 Tm\n0.750000 0.880568 0.708495 Tm\n0.750000 0.619432 0.208495 Tm\n0.250000 0.380568 0.791505 Tm\n0.250000 0.398388 0.073770 Tm\n0.750000 0.601612 0.926230 Tm\n0.750000 0.898388 0.426230 Tm\n0.250000 0.101612 0.573770 Tm\n0.250000 0.697387 0.655750 Ni\n0.750000 0.302613 0.344250 Ni\n0.750000 0.197387 0.844250 Ni\n0.250000 0.802613 0.155750 Ni\n0.997825 0.164879 0.434210 O\n0.497825 0.835121 0.565790 O\n0.002175 0.664879 0.065790 O\n0.502175 0.335121 0.934210 O\n0.002175 0.835121 0.565790 O\n0.502175 0.164879 0.434210 O\n0.997825 0.335121 0.934210 O\n0.497825 0.664879 0.065790 O\n0.499594 0.361498 0.225278 O\n0.999594 0.638502 0.774722 O\n0.500406 0.861498 0.274722 O\n0.000406 0.138502 0.725278 O\n0.500406 0.638502 0.774722 O\n0.000406 0.361498 0.225278 O\n0.499594 0.138502 0.725278 O\n0.999594 0.861498 0.274722 O\n0.250000 0.075497 0.103582 O\n0.750000 0.924503 0.896418 O\n0.750000 0.575497 0.396418 O\n0.250000 0.424503 0.603582 O\n",
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},
{
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"structure_string": "Cd2 Ge2 O6\n1.0\n5.302098 -2.597206 0.000000\n5.302098 2.597206 0.000000\n4.029871 0.000000 4.314843\nCd Ge O\n2 2 6\ndirect\n0.632572 0.632572 0.632572 Cd\n0.367428 0.367428 0.367428 Cd\n0.840468 0.840468 0.840468 Ge\n0.159532 0.159532 0.159532 Ge\n0.812245 0.034953 0.439688 O\n0.439688 0.812245 0.034953 O\n0.034953 0.439688 0.812245 O\n0.187755 0.965047 0.560312 O\n0.965047 0.560312 0.187755 O\n0.560312 0.187755 0.965047 O\n",
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"formula_full": "Cd2 Ge2 O6",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:05.791000Z",
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}
]
}