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{
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{
"id": "mp-1278503",
"created_at": "2022-09-04T14:46:33.008396Z",
"structure_string": "Cr2 Re2 O8\n1.0\n-0.109461 4.761735 2.869258\n4.761631 -0.109810 -2.869252\n-0.115922 4.768190 -2.880173\nCr Re O\n2 2 8\ndirect\n0.250613 0.499946 0.249742 Cr\n0.750661 0.500386 0.748819 Cr\n0.021822 0.999430 0.978705 Re\n0.473787 0.000054 0.526081 Re\n0.749745 0.185036 0.065177 O\n0.251191 0.218183 0.530667 O\n0.749569 0.814520 0.435866 O\n0.248478 0.781389 0.970142 O\n0.301429 0.293735 0.989725 O\n0.785521 0.291682 0.507665 O\n0.716512 0.708830 0.989749 O\n0.200672 0.706809 0.507664 O\n",
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{
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"created_at": "2022-09-04T14:46:33.038155Z",
"structure_string": "Mn10 As8\n1.0\n1.742506 -6.565573 0.000000\n1.742506 6.565573 0.000000\n0.000000 0.000000 11.872891\nMn As\n10 8\ndirect\n0.976840 0.023160 0.294556 Mn\n0.023160 0.976840 0.794556 Mn\n0.831336 0.168664 0.869530 Mn\n0.168664 0.831336 0.369530 Mn\n0.628809 0.371191 0.016694 Mn\n0.371191 0.628809 0.516694 Mn\n0.559640 0.440360 0.626737 Mn\n0.440360 0.559640 0.126737 Mn\n0.222157 0.777843 0.680736 Mn\n0.777843 0.222157 0.180736 Mn\n0.989771 0.010229 0.996405 As\n0.010229 0.989771 0.496405 As\n0.729487 0.270513 0.525242 As\n0.270513 0.729487 0.025242 As\n0.655142 0.344858 0.807168 As\n0.344858 0.655142 0.307168 As\n0.399789 0.600211 0.732031 As\n0.600211 0.399789 0.232031 As\n",
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"formula_full": "Mn10 As8",
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"updated_at": "2021-11-28T01:37:33.131000Z",
"spacegroup": 36
},
{
"id": "mp-542948",
"created_at": "2022-09-04T14:46:33.042546Z",
"structure_string": "Cs2 Yb2 Co2 Se6\n1.0\n2.041272 -8.174311 0.000000\n2.041272 8.174311 0.000000\n0.000000 0.000000 11.262061\nCs Yb Co Se\n2 2 2 6\ndirect\n0.262945 0.737055 0.750000 Cs\n0.737055 0.262945 0.250000 Cs\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.540245 0.459755 0.750000 Co\n0.459755 0.540245 0.250000 Co\n0.954474 0.045526 0.750000 Se\n0.045526 0.954474 0.250000 Se\n0.617399 0.382601 0.923009 Se\n0.382601 0.617399 0.076991 Se\n0.382601 0.617399 0.423009 Se\n0.617399 0.382601 0.576991 Se\n",
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"formula_full": "Cs2 Yb2 Co2 Se6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "mp-764672",
"created_at": "2022-09-04T14:46:33.048649Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.295516 0.000000 0.000000\n0.000151 9.053179 0.000000\n-0.175269 -0.011926 10.172222\nLi Fe B O\n3 8 8 24\ndirect\n0.655762 0.006829 0.153500 Li\n0.342048 0.000462 0.891397 Li\n0.149784 0.494567 0.650792 Li\n0.842331 0.165573 0.878088 Fe\n0.159345 0.159879 0.629358 Fe\n0.667754 0.342227 0.130940 Fe\n0.341851 0.334501 0.380055 Fe\n0.660603 0.666413 0.626456 Fe\n0.843877 0.829834 0.379280 Fe\n0.344941 0.665995 0.876350 Fe\n0.153285 0.833072 0.127611 Fe\n0.840011 0.169777 0.374142 B\n0.674821 0.329614 0.626364 B\n0.176797 0.169571 0.129560 B\n0.347091 0.330539 0.873944 B\n0.656781 0.669681 0.127074 B\n0.333381 0.668094 0.380030 B\n0.828539 0.834079 0.880442 B\n0.160689 0.831338 0.632998 B\n0.748120 0.032157 0.349050 O\n0.918836 0.183493 0.099418 O\n0.299608 0.039170 0.106195 O\n0.803894 0.202108 0.666262 O\n0.699306 0.294350 0.337544 O\n0.221408 0.201419 0.830453 O\n0.080539 0.190741 0.431515 O\n0.574153 0.313564 0.941586 O\n0.790309 0.462087 0.626637 O\n0.415814 0.315283 0.585726 O\n0.306816 0.292570 0.180707 O\n0.775288 0.537109 0.139056 O\n0.245820 0.465114 0.844505 O\n0.698399 0.709817 0.836060 O\n0.578847 0.694443 0.421661 O\n0.234399 0.529246 0.391371 O\n0.418574 0.681867 0.068048 O\n0.927859 0.820718 0.570469 O\n0.772929 0.799465 0.174249 O\n0.278035 0.700638 0.676444 O\n0.189474 0.784966 0.331709 O\n0.704785 0.964732 0.899074 O\n0.088661 0.823375 0.910257 O\n0.273844 0.965151 0.655024 O\n",
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"elements": [
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"B",
"O"
],
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"density": 3.1941324377862124,
"density_atomic": 0.08817454635278402,
"volume": 487.66908114228505,
"volume_molar": 6.829795002183029,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
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"energy": -342.65515835,
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"updated_at": "2021-11-28T01:37:32.829000Z",
"spacegroup": 1
},
{
"id": "mp-1215456",
"created_at": "2022-09-04T14:46:33.244868Z",
"structure_string": "Yb1 Er1 Se2\n1.0\n6.867538 -2.030687 0.000000\n6.867538 2.030687 0.000000\n6.267076 0.000000 3.465620\nYb Er Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Er\n0.251707 0.251707 0.251707 Se\n0.748293 0.748293 0.748293 Se\n",
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"formula_full": "Yb1 Er1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "mp-1205234",
"created_at": "2022-09-04T14:46:33.337164Z",
"structure_string": "Ag8 H64 C24 S16 Cl8 O32\n1.0\n9.090284 0.000000 0.000000\n0.000000 9.750300 0.000000\n0.000000 0.000000 21.465039\nAg H C S Cl O\n8 64 24 16 8 32\ndirect\n0.479307 0.636891 0.037278 Ag\n0.520693 0.136891 0.962722 Ag\n0.479307 0.136891 0.462722 Ag\n0.520693 0.636891 0.537278 Ag\n0.536755 0.758303 0.835585 Ag\n0.463245 0.258303 0.164415 Ag\n0.536755 0.258303 0.664415 Ag\n0.463245 0.758303 0.335585 Ag\n0.127720 0.591855 0.943570 H\n0.872280 0.091855 0.056430 H\n0.127720 0.091855 0.556430 H\n0.872280 0.591855 0.443570 H\n0.173078 0.767779 0.926796 H\n0.826922 0.267779 0.073204 H\n0.173078 0.267779 0.573204 H\n0.826922 0.767779 0.426796 H\n0.162024 0.645867 0.864188 H\n0.837976 0.145867 0.135812 H\n0.162024 0.145867 0.635812 H\n0.837976 0.645867 0.364188 H\n0.520283 0.435573 0.890379 H\n0.479717 0.935573 0.109621 H\n0.520283 0.935573 0.609621 H\n0.479717 0.435573 0.390379 H\n0.345409 0.441826 0.852466 H\n0.654591 0.941826 0.147534 H\n0.345409 0.941826 0.647534 H\n0.654591 0.441826 0.352466 H\n0.793336 0.701933 0.129918 H\n0.206664 0.201933 0.870082 H\n0.793336 0.201933 0.370082 H\n0.206664 0.701933 0.629918 H\n0.887824 0.698813 0.056747 H\n0.112176 0.198813 0.943253 H\n0.887824 0.198813 0.443253 H\n0.112176 0.698813 0.556747 H\n0.899345 0.848534 0.104385 H\n0.100655 0.348534 0.895615 H\n0.899345 0.348534 0.395615 H\n0.100655 0.848534 0.604385 H\n0.321981 0.724498 0.175506 H\n0.678019 0.224498 0.824494 H\n0.321981 0.224498 0.324494 H\n0.678019 0.724498 0.675506 H\n0.499170 0.652135 0.192855 H\n0.500830 0.152135 0.807145 H\n0.499170 0.152135 0.307145 H\n0.500830 0.652135 0.692855 H\n0.876170 0.745197 0.743822 H\n0.123830 0.245197 0.256178 H\n0.876170 0.245197 0.756178 H\n0.123830 0.745197 0.243822 H\n0.892623 0.666721 0.818731 H\n0.107377 0.166721 0.181269 H\n0.892623 0.166721 0.681269 H\n0.107377 0.666721 0.318731 H\n0.943603 0.572322 0.750789 H\n0.056397 0.072322 0.249211 H\n0.943603 0.072322 0.749211 H\n0.056397 0.572322 0.250789 H\n0.124735 0.605205 0.106072 H\n0.875265 0.105205 0.893928 H\n0.124735 0.105205 0.393928 H\n0.875265 0.605205 0.606072 H\n0.145929 0.434390 0.076147 H\n0.854071 0.934390 0.923853 H\n0.145929 0.934390 0.423853 H\n0.854071 0.434390 0.576147 H\n0.105771 0.459123 0.157058 H\n0.894229 0.959123 0.842942 H\n0.105771 0.959123 0.342942 H\n0.894229 0.459123 0.657058 H\n0.402511 0.453529 0.897103 C\n0.597489 0.953529 0.102897 C\n0.402511 0.953529 0.602897 C\n0.597489 0.453529 0.397103 C\n0.380652 0.631725 0.190408 C\n0.619348 0.131725 0.809592 C\n0.380652 0.131725 0.309592 C\n0.619348 0.631725 0.690408 C\n0.191050 0.660747 0.913292 C\n0.808950 0.160747 0.086708 C\n0.191050 0.160747 0.586708 C\n0.808950 0.660747 0.413292 C\n0.828212 0.763616 0.090004 C\n0.171788 0.263616 0.909996 C\n0.828212 0.263616 0.409996 C\n0.171788 0.763616 0.590004 C\n0.867044 0.648464 0.769554 C\n0.132956 0.148464 0.230446 C\n0.867044 0.148464 0.730446 C\n0.132956 0.648464 0.269554 C\n0.163527 0.501236 0.116506 C\n0.836473 0.001236 0.883494 C\n0.163527 0.001236 0.383494 C\n0.836473 0.501236 0.616506 C\n0.386424 0.631185 0.921965 S\n0.613576 0.131185 0.078035 S\n0.386424 0.131185 0.578035 S\n0.613576 0.631185 0.421965 S\n0.670728 0.829790 0.047567 S\n0.329272 0.329790 0.952433 S\n0.670728 0.329790 0.452433 S\n0.329272 0.829790 0.547567 S\n0.360696 0.504439 0.128466 S\n0.639304 0.004439 0.871534 S\n0.360696 0.004439 0.371534 S\n0.639304 0.504439 0.628466 S\n0.679172 0.585381 0.768130 S\n0.320828 0.085381 0.231870 S\n0.679172 0.085381 0.731870 S\n0.320828 0.585381 0.268130 S\n0.782982 0.463983 0.958450 Cl\n0.217018 0.963983 0.041550 Cl\n0.782982 0.963983 0.541550 Cl\n0.217018 0.463983 0.458450 Cl\n0.257863 0.947096 0.780625 Cl\n0.742137 0.447096 0.219375 Cl\n0.257863 0.447096 0.719375 Cl\n0.742137 0.947096 0.280625 Cl\n0.253426 0.075433 0.745767 O\n0.746574 0.575433 0.254233 O\n0.253426 0.575433 0.754233 O\n0.746574 0.075433 0.245767 O\n0.288716 0.973999 0.846416 O\n0.711284 0.473999 0.153584 O\n0.288716 0.473999 0.653584 O\n0.711284 0.973999 0.346416 O\n0.379169 0.861978 0.754959 O\n0.620831 0.361978 0.245041 O\n0.379169 0.361978 0.745041 O\n0.620831 0.861978 0.254959 O\n0.920948 0.456965 0.992650 O\n0.079052 0.956965 0.007350 O\n0.920948 0.956965 0.507350 O\n0.079052 0.456965 0.492650 O\n0.118822 0.874359 0.774374 O\n0.881178 0.374359 0.225626 O\n0.118822 0.374359 0.725626 O\n0.881178 0.874359 0.274374 O\n0.659257 0.436522 0.001219 O\n0.340743 0.936522 0.998781 O\n0.659257 0.936522 0.498781 O\n0.340743 0.436522 0.501219 O\n0.764636 0.601059 0.931239 O\n0.235364 0.101059 0.068761 O\n0.764636 0.101059 0.568761 O\n0.235364 0.601059 0.431239 O\n0.781028 0.360679 0.908787 O\n0.218972 0.860679 0.091213 O\n0.781028 0.860679 0.591213 O\n0.218972 0.360679 0.408787 O\n",
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{
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"structure_string": "Li4 Nb3 Te1 O12\n1.0\n5.237502 0.000000 0.000000\n0.006223 5.590244 0.000000\n0.008478 0.692700 7.639852\nLi Nb Te O\n4 3 1 12\ndirect\n0.498634 0.006447 0.748891 Li\n0.500689 0.000545 0.252052 Li\n0.997806 0.497302 0.747768 Li\n0.001395 0.502744 0.255705 Li\n0.498054 0.426658 0.973424 Nb\n0.499214 0.442568 0.471744 Nb\n0.002093 0.943376 0.463406 Nb\n0.002112 0.926846 0.963886 Te\n0.194444 0.224403 0.882558 O\n0.318471 0.094063 0.511806 O\n0.373278 0.400638 0.207039 O\n0.694119 0.718044 0.387167 O\n0.179521 0.592963 0.511930 O\n0.132094 0.897854 0.209007 O\n0.822621 0.587722 0.014935 O\n0.314085 0.723418 0.886910 O\n0.869403 0.899976 0.703818 O\n0.672941 0.091639 0.014535 O\n0.624801 0.399185 0.705360 O\n0.804225 0.218812 0.385660 O\n",
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{
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