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{
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{
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"structure_string": "Mg5 Ti13 O30\n1.0\n10.106298 0.000000 0.000000\n0.000000 5.256338 0.000000\n0.000000 1.151343 10.614462\nMg Ti O\n5 13 30\ndirect\n0.000000 0.323094 0.065745 Mg\n0.500000 0.340351 0.268522 Mg\n0.500000 0.009420 0.600278 Mg\n0.000000 0.991436 0.396391 Mg\n0.500000 0.672778 0.935820 Mg\n0.683086 0.227016 0.045553 Ti\n0.316914 0.227016 0.045553 Ti\n0.182266 0.442808 0.288781 Ti\n0.817734 0.442808 0.288781 Ti\n0.188624 0.107603 0.618946 Ti\n0.811376 0.107603 0.618946 Ti\n0.682697 0.890272 0.376642 Ti\n0.318082 0.561774 0.713477 Ti\n0.317303 0.890272 0.376642 Ti\n0.681918 0.561774 0.713477 Ti\n0.000000 0.658485 0.732109 Ti\n0.188042 0.778001 0.957867 Ti\n0.811958 0.778001 0.957867 Ti\n0.863382 0.074834 0.015027 O\n0.136618 0.074834 0.015027 O\n0.313031 0.145835 0.229366 O\n0.686969 0.145835 0.229366 O\n0.500000 0.367114 0.073737 O\n0.500000 0.033506 0.407301 O\n0.000000 0.299196 0.259626 O\n0.184100 0.522384 0.103165 O\n0.815900 0.522384 0.103165 O\n0.816737 0.188082 0.438807 O\n0.183263 0.188082 0.438807 O\n0.636682 0.590802 0.318037 O\n0.363318 0.590802 0.318037 O\n0.639000 0.259133 0.652511 O\n0.361000 0.259133 0.652511 O\n0.863037 0.742002 0.348836 O\n0.136963 0.742002 0.348836 O\n0.869886 0.414570 0.682842 O\n0.130114 0.414570 0.682842 O\n0.314548 0.479090 0.895452 O\n0.687990 0.815974 0.563407 O\n0.312010 0.815974 0.563407 O\n0.685452 0.479090 0.895452 O\n0.500000 0.702562 0.739707 O\n0.000000 0.950191 0.597643 O\n0.000000 0.625017 0.917311 O\n0.180723 0.848425 0.770060 O\n0.819277 0.848425 0.770060 O\n0.636605 0.924819 0.984130 O\n0.363395 0.924819 0.984130 O\n",
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},
{
"id": "mp-763184",
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"structure_string": "Li3 Cr3 Co1 O8\n1.0\n2.912885 5.059785 0.000000\n-2.912885 5.059785 0.000000\n0.000000 3.416361 4.855389\nLi Cr Co O\n3 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Co\n0.267945 0.267945 0.215433 O\n0.761956 0.761956 0.222628 O\n0.753349 0.260408 0.213470 O\n0.739592 0.246651 0.786530 O\n0.260408 0.753349 0.213470 O\n0.246651 0.739592 0.786530 O\n0.238044 0.238044 0.777372 O\n0.732055 0.732055 0.784567 O\n",
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"formula_full": "Li3 Cr3 Co1 O8",
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{
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"structure_string": "B48 H80 C16 S8 Br8\n1.0\n9.748286 0.000000 0.000000\n0.000000 9.891919 0.000000\n0.000000 0.000000 19.355303\nB H C S Br\n48 80 16 8 8\ndirect\n0.012364 0.388529 0.360231 B\n0.016572 0.572454 0.477346 B\n0.020128 0.900473 0.049156 B\n0.057559 0.038830 0.104087 B\n0.068771 0.551514 0.330606 B\n0.072120 0.664324 0.403209 B\n0.135479 0.326800 0.420239 B\n0.136982 0.441120 0.490872 B\n0.189481 0.420201 0.346960 B\n0.194848 0.601898 0.463398 B\n0.225842 0.589319 0.373398 B\n0.231614 0.549354 0.928258 B\n0.268386 0.450646 0.428258 B\n0.274158 0.410681 0.873398 B\n0.305152 0.398102 0.963398 B\n0.310519 0.579799 0.846960 B\n0.363018 0.558880 0.990872 B\n0.364521 0.673200 0.920239 B\n0.427880 0.335676 0.903209 B\n0.431229 0.448486 0.830606 B\n0.442441 0.961170 0.604087 B\n0.479872 0.099527 0.549156 B\n0.483428 0.427546 0.977346 B\n0.487636 0.611471 0.860231 B\n0.512364 0.111471 0.639769 B\n0.516572 0.927546 0.522654 B\n0.520128 0.599527 0.950844 B\n0.557559 0.461170 0.895913 B\n0.568771 0.948486 0.669394 B\n0.572120 0.835676 0.596791 B\n0.635479 0.173200 0.579761 B\n0.636982 0.058880 0.509128 B\n0.689481 0.079799 0.653040 B\n0.694848 0.898102 0.536602 B\n0.725842 0.910681 0.626602 B\n0.731614 0.950646 0.071742 B\n0.768386 0.049354 0.571742 B\n0.774158 0.089319 0.126602 B\n0.805152 0.101898 0.036602 B\n0.810519 0.920201 0.153040 B\n0.863018 0.941120 0.009128 B\n0.864521 0.826800 0.079761 B\n0.927880 0.164324 0.096791 B\n0.931229 0.051514 0.169394 B\n0.942441 0.538830 0.395913 B\n0.979872 0.400473 0.450844 B\n0.983428 0.072454 0.022654 B\n0.987636 0.888529 0.139769 B\n0.030930 0.540854 0.627994 H\n0.043843 0.127913 0.977021 H\n0.050129 0.813195 0.176345 H\n0.055775 0.880288 0.879782 H\n0.045632 0.591027 0.273425 H\n0.048911 0.782546 0.396970 H\n0.066156 0.405835 0.688560 H\n0.052190 0.938057 0.560588 H\n0.084836 0.990802 0.694128 H\n0.089732 0.574694 0.082788 H\n0.106240 0.833818 0.021127 H\n0.116000 0.583021 0.939253 H\n0.160173 0.208817 0.426831 H\n0.165976 0.567636 0.167121 H\n0.181867 0.061776 0.538624 H\n0.190726 0.892236 0.504354 H\n0.196808 0.432799 0.106314 H\n0.215880 0.114881 0.674714 H\n0.248412 0.983231 0.736840 H\n0.239881 0.324913 0.999903 H\n0.260119 0.675087 0.499903 H\n0.251588 0.016769 0.236840 H\n0.284120 0.885119 0.174714 H\n0.303192 0.567201 0.606314 H\n0.309274 0.107764 0.004354 H\n0.318133 0.938224 0.038624 H\n0.334024 0.432364 0.667121 H\n0.339827 0.791183 0.926831 H\n0.384000 0.416979 0.439253 H\n0.393760 0.166182 0.521127 H\n0.410268 0.425306 0.582788 H\n0.415164 0.009198 0.194128 H\n0.447810 0.061943 0.060588 H\n0.433844 0.594165 0.188560 H\n0.451089 0.217454 0.896970 H\n0.454368 0.408973 0.773425 H\n0.444225 0.119712 0.379782 H\n0.449871 0.186805 0.676345 H\n0.456157 0.872087 0.477021 H\n0.469070 0.459146 0.127994 H\n0.530930 0.959146 0.372006 H\n0.543843 0.372087 0.022979 H\n0.550129 0.686805 0.823655 H\n0.555775 0.619712 0.120218 H\n0.545632 0.908973 0.726575 H\n0.548911 0.717454 0.603030 H\n0.566156 0.094165 0.311440 H\n0.552190 0.561943 0.439412 H\n0.584836 0.509198 0.305872 H\n0.589732 0.925306 0.917212 H\n0.606240 0.666182 0.978873 H\n0.616000 0.916979 0.060747 H\n0.660173 0.291183 0.573169 H\n0.665976 0.932364 0.832879 H\n0.681867 0.438224 0.461376 H\n0.690726 0.607764 0.495646 H\n0.696808 0.067201 0.893686 H\n0.715880 0.385119 0.325286 H\n0.748412 0.516769 0.263160 H\n0.739881 0.175087 0.000097 H\n0.760119 0.824913 0.500097 H\n0.751588 0.483231 0.763160 H\n0.784120 0.614881 0.825286 H\n0.803192 0.932799 0.393686 H\n0.809274 0.392236 0.995646 H\n0.818133 0.561776 0.961376 H\n0.834024 0.067636 0.332879 H\n0.839827 0.708817 0.073169 H\n0.884000 0.083021 0.560747 H\n0.893760 0.333818 0.478873 H\n0.910268 0.074694 0.417212 H\n0.915164 0.490802 0.805872 H\n0.947810 0.438057 0.939412 H\n0.933844 0.905835 0.811440 H\n0.951089 0.282546 0.103030 H\n0.954368 0.091027 0.226575 H\n0.944225 0.380288 0.620218 H\n0.949871 0.313195 0.323655 H\n0.956157 0.627913 0.522979 H\n0.969070 0.040854 0.872006 H\n0.039599 0.431534 0.634936 C\n0.160832 0.955083 0.548566 C\n0.179360 0.541220 0.112407 C\n0.195335 0.009948 0.688749 C\n0.304665 0.990052 0.188749 C\n0.320640 0.458780 0.612407 C\n0.339168 0.044917 0.048566 C\n0.460401 0.568466 0.134936 C\n0.539599 0.068466 0.365064 C\n0.660832 0.544917 0.451434 C\n0.679360 0.958780 0.887593 C\n0.695335 0.490052 0.311251 C\n0.804665 0.509948 0.811251 C\n0.820640 0.041220 0.387593 C\n0.839168 0.455083 0.951434 C\n0.960401 0.931534 0.865064 C\n0.174169 0.366724 0.580316 S\n0.240538 0.101037 0.122055 S\n0.259462 0.898963 0.622055 S\n0.325831 0.633276 0.080316 S\n0.674169 0.133276 0.419684 S\n0.740538 0.398963 0.877945 S\n0.759462 0.601037 0.377945 S\n0.825831 0.866724 0.919684 S\n0.132599 0.296914 0.826502 Br\n0.204934 0.668689 0.771596 Br\n0.295066 0.331311 0.271596 Br\n0.367401 0.703086 0.326502 Br\n0.632599 0.203086 0.173498 Br\n0.704934 0.831311 0.228404 Br\n0.795066 0.168689 0.728404 Br\n0.867401 0.796914 0.673498 Br\n",
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{
"id": "mp-1198750",
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"structure_string": "Mg2 H44 S2 O30\n1.0\n-6.782143 0.000000 0.000000\n3.151573 6.113563 0.000000\n-0.194923 -0.659284 -17.449025\nMg H S O\n2 44 2 30\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.555425 0.766931 0.050925 H\n0.444575 0.233069 0.949075 H\n0.564168 0.810163 0.962016 H\n0.435832 0.189837 0.037984 H\n0.116847 0.404650 0.074024 H\n0.883153 0.595350 0.925976 H\n0.854308 0.269847 0.076800 H\n0.145692 0.730153 0.923200 H\n0.043027 0.959695 0.155270 H\n0.956973 0.040305 0.844730 H\n0.133124 0.808119 0.111052 H\n0.866876 0.191881 0.888948 H\n0.302816 0.123337 0.383533 H\n0.697184 0.876663 0.616467 H\n0.078390 0.087660 0.343355 H\n0.921610 0.912340 0.656645 H\n0.771111 0.244206 0.525262 H\n0.228889 0.755794 0.474738 H\n0.712288 0.139438 0.440364 H\n0.287712 0.860562 0.559636 H\n0.800439 0.666062 0.397523 H\n0.199561 0.333938 0.602477 H\n0.599883 0.684760 0.437788 H\n0.400117 0.315240 0.562212 H\n0.288083 0.592322 0.356733 H\n0.711917 0.407678 0.643267 H\n0.238920 0.441302 0.426332 H\n0.761080 0.558698 0.573668 H\n0.559469 0.128960 0.155891 H\n0.440531 0.871040 0.844109 H\n0.589957 0.369332 0.145640 H\n0.410043 0.630668 0.854360 H\n0.536559 0.043922 0.316414 H\n0.463441 0.956078 0.683586 H\n0.659083 0.295323 0.339713 H\n0.340917 0.704677 0.660287 H\n0.742313 0.586769 0.268308 H\n0.257687 0.413231 0.731692 H\n0.971917 0.583000 0.285246 H\n0.028083 0.417000 0.714754 H\n0.063029 0.250645 0.240402 H\n0.936971 0.749355 0.759598 H\n0.834239 0.032734 0.238828 H\n0.165761 0.967266 0.761172 H\n0.406278 0.680045 0.201094 S\n0.593722 0.319955 0.798906 S\n0.657201 0.826818 0.007842 O\n0.342799 0.173182 0.992158 O\n0.989888 0.268574 0.055425 O\n0.010112 0.731426 0.944575 O\n0.047563 0.889878 0.105197 O\n0.952437 0.110122 0.894803 O\n0.153178 0.113413 0.394070 O\n0.846822 0.886587 0.605930 O\n0.804015 0.154465 0.486283 O\n0.195985 0.845535 0.513717 O\n0.756701 0.716410 0.445910 O\n0.243299 0.283590 0.554090 O\n0.316512 0.668389 0.122646 O\n0.683488 0.331611 0.877354 O\n0.218718 0.563155 0.255563 O\n0.781282 0.436845 0.744437 O\n0.531764 0.917038 0.227333 O\n0.468236 0.082962 0.772667 O\n0.558171 0.579016 0.200574 O\n0.441829 0.420984 0.799426 O\n0.312787 0.596491 0.412780 O\n0.687213 0.403509 0.587220 O\n0.605038 0.246941 0.119120 O\n0.394962 0.753059 0.880880 O\n0.561020 0.148446 0.360340 O\n0.438980 0.851554 0.639660 O\n0.828715 0.558297 0.308211 O\n0.171285 0.441703 0.691789 O\n0.996322 0.090624 0.246090 O\n0.003678 0.909376 0.753910 O\n",
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{
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}