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{
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{
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{
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"structure_string": "K6 Th3 N18 O54\n1.0\n6.963747 -12.061564 0.000000\n6.963747 12.061564 0.000000\n0.000000 0.000000 6.770785\nK Th N O\n6 3 18 54\ndirect\n0.325034 0.317832 0.219198 K\n0.674966 0.682168 0.780802 K\n0.682168 0.007202 0.219198 K\n0.317832 0.992798 0.780802 K\n0.992798 0.674966 0.219198 K\n0.007202 0.325034 0.780802 K\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.494232 Th\n0.666667 0.333333 0.505768 Th\n0.178887 0.006425 0.272027 N\n0.821113 0.993575 0.727973 N\n0.993575 0.172461 0.272027 N\n0.006425 0.827539 0.727973 N\n0.827539 0.821113 0.272027 N\n0.172461 0.178887 0.727973 N\n0.198510 0.470436 0.222503 N\n0.801490 0.529564 0.777497 N\n0.529564 0.728074 0.222503 N\n0.470436 0.271926 0.777497 N\n0.271926 0.801490 0.222503 N\n0.728074 0.198510 0.777497 N\n0.520432 0.135660 0.243907 N\n0.479568 0.864340 0.756093 N\n0.864340 0.384772 0.243907 N\n0.135660 0.615228 0.756093 N\n0.615228 0.479568 0.243907 N\n0.384772 0.520432 0.756093 N\n0.577624 0.127175 0.387233 O\n0.422376 0.872825 0.612767 O\n0.872825 0.450448 0.387233 O\n0.127175 0.549552 0.612767 O\n0.549552 0.422376 0.387233 O\n0.450448 0.577624 0.612767 O\n0.202806 0.071591 0.120547 O\n0.797194 0.928409 0.879453 O\n0.928409 0.131215 0.120547 O\n0.071591 0.868785 0.879453 O\n0.868785 0.797194 0.120547 O\n0.131215 0.202806 0.879453 O\n0.065624 0.141177 0.290945 O\n0.934376 0.858823 0.709055 O\n0.858823 0.924447 0.290945 O\n0.141177 0.075553 0.709055 O\n0.075553 0.934376 0.290945 O\n0.924447 0.065624 0.709055 O\n0.530325 0.231874 0.223251 O\n0.469675 0.768126 0.776749 O\n0.768126 0.298452 0.223251 O\n0.231874 0.701548 0.776749 O\n0.701548 0.469675 0.223251 O\n0.298452 0.530325 0.776749 O\n0.201538 0.562508 0.197708 O\n0.798462 0.437492 0.802292 O\n0.437492 0.639030 0.197708 O\n0.562508 0.360970 0.802292 O\n0.360970 0.798462 0.197708 O\n0.639030 0.201538 0.802292 O\n0.249288 0.463381 0.377551 O\n0.750712 0.536619 0.622449 O\n0.536619 0.785907 0.377551 O\n0.463381 0.214093 0.622449 O\n0.214093 0.750712 0.377551 O\n0.785907 0.249288 0.622449 O\n0.152011 0.391681 0.107008 O\n0.847989 0.608319 0.892992 O\n0.608319 0.760330 0.107008 O\n0.391681 0.239670 0.892992 O\n0.239670 0.847989 0.107008 O\n0.760330 0.152011 0.892992 O\n0.250265 0.013889 0.386858 O\n0.749735 0.986111 0.613142 O\n0.986111 0.236376 0.386858 O\n0.013889 0.763624 0.613142 O\n0.763624 0.749735 0.386858 O\n0.236376 0.250265 0.613142 O\n0.461761 0.057060 0.136453 O\n0.538239 0.942940 0.863547 O\n0.942940 0.404702 0.136453 O\n0.057060 0.595298 0.863547 O\n0.595298 0.538239 0.136453 O\n0.404702 0.461761 0.863547 O\n",
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"formula_full": "K6 Th3 N18 O54",
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{
"id": "mp-1246252",
"created_at": "2022-09-04T14:48:27.598170Z",
"structure_string": "Mg2 C16 N12\n1.0\n5.389709 0.000000 0.000000\n0.000000 7.569697 0.000000\n0.000000 0.000000 10.640351\nMg C N\n2 16 12\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.392167 0.000000 0.749919 C\n0.392167 0.500000 0.750081 C\n0.607833 0.000000 0.250081 C\n0.607833 0.500000 0.249919 C\n0.583184 0.000000 0.659782 C\n0.583184 0.500000 0.840218 C\n0.416816 0.000000 0.340218 C\n0.416816 0.500000 0.159782 C\n0.689513 0.157769 0.616711 C\n0.689513 0.342231 0.883289 C\n0.310487 0.157769 0.383289 C\n0.689513 0.657769 0.883289 C\n0.310487 0.842231 0.383289 C\n0.310487 0.657769 0.116711 C\n0.689513 0.842231 0.616711 C\n0.310487 0.342231 0.116711 C\n0.782823 0.286598 0.578583 N\n0.782823 0.213402 0.921417 N\n0.217177 0.286598 0.421417 N\n0.782823 0.786598 0.921417 N\n0.217177 0.713402 0.421417 N\n0.217177 0.786598 0.078583 N\n0.782823 0.713402 0.578583 N\n0.217177 0.213402 0.078583 N\n0.236177 0.000000 0.826560 N\n0.236177 0.500000 0.673440 N\n0.763823 0.000000 0.173440 N\n0.763823 0.500000 0.326560 N\n",
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],
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"formula_full": "Mg2 C16 N12",
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{
"id": "mp-1176012",
"created_at": "2022-09-04T14:48:27.600930Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.958237 0.000000 0.000000\n0.523847 9.840657 0.000000\n0.505219 1.924964 9.903773\nLi Mn Co O\n9 2 5 16\ndirect\n0.002650 0.250154 0.126399 Li\n0.502006 0.746564 0.127547 Li\n0.506675 0.251895 0.371835 Li\n0.998088 0.740824 0.380225 Li\n0.989833 0.252625 0.618963 Li\n0.487210 0.744171 0.618413 Li\n0.503965 0.252843 0.876740 Li\n0.004734 0.754319 0.876806 Li\n0.512758 0.509153 0.499432 Li\n0.998045 0.997926 0.002506 Mn\n0.995579 0.501045 0.744357 Mn\n0.489883 0.496960 0.002391 Co\n0.504239 0.000549 0.249757 Co\n0.004387 0.498382 0.259596 Co\n0.998640 0.003268 0.496833 Co\n0.498437 0.998607 0.749694 Co\n0.530512 0.116425 0.069707 O\n0.023308 0.606835 0.072169 O\n0.035268 0.114969 0.311009 O\n0.530386 0.614937 0.305444 O\n0.510964 0.119982 0.560560 O\n0.005560 0.619191 0.578860 O\n0.016740 0.115073 0.815378 O\n0.470432 0.604378 0.815822 O\n0.478781 0.389086 0.181438 O\n0.970673 0.884998 0.186030 O\n0.997974 0.384455 0.415189 O\n0.493811 0.888765 0.431929 O\n0.521617 0.390883 0.695378 O\n0.985635 0.886286 0.688456 O\n0.966466 0.387136 0.933407 O\n0.464744 0.877316 0.937729 O\n",
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{
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"structure_string": "H16 Cl16 O64\n1.0\n8.858129 0.000000 0.000000\n0.000000 9.158744 0.000000\n0.000000 0.000000 16.189140\nH Cl O\n16 16 64\ndirect\n0.869722 0.239086 0.987310 H\n0.369722 0.760914 0.012690 H\n0.369722 0.260914 0.987310 H\n0.869722 0.739086 0.012690 H\n0.668057 0.517990 0.235279 H\n0.168057 0.482010 0.764721 H\n0.168057 0.982010 0.235279 H\n0.668057 0.017990 0.764721 H\n0.174439 0.480266 0.268094 H\n0.674439 0.519734 0.731906 H\n0.674439 0.019734 0.268094 H\n0.174439 0.980266 0.731906 H\n0.109331 0.265549 0.499588 H\n0.609331 0.734451 0.500412 H\n0.609331 0.234451 0.499588 H\n0.109331 0.765549 0.500412 H\n0.747220 0.040359 0.009814 Cl\n0.247220 0.959641 0.990186 Cl\n0.247220 0.459641 0.009814 Cl\n0.747220 0.540359 0.990186 Cl\n0.538503 0.715740 0.249597 Cl\n0.038503 0.284260 0.750403 Cl\n0.038503 0.784260 0.249597 Cl\n0.538503 0.215740 0.750403 Cl\n0.026931 0.295861 0.250793 Cl\n0.526931 0.704139 0.749207 Cl\n0.526931 0.204139 0.250793 Cl\n0.026931 0.795861 0.749207 Cl\n0.248417 0.458222 0.510244 Cl\n0.748417 0.541778 0.489756 Cl\n0.748417 0.041778 0.510244 Cl\n0.248417 0.958222 0.489756 Cl\n0.896507 0.147361 0.017323 O\n0.396507 0.852639 0.982677 O\n0.396507 0.352639 0.017323 O\n0.896507 0.647361 0.982677 O\n0.731523 0.005988 0.924058 O\n0.231523 0.994012 0.075942 O\n0.231523 0.494012 0.924058 O\n0.731523 0.505988 0.075942 O\n0.624092 0.120134 0.044397 O\n0.124092 0.879866 0.955603 O\n0.124092 0.379866 0.044397 O\n0.624092 0.620134 0.955603 O\n0.793733 0.918178 0.059599 O\n0.293733 0.081822 0.940401 O\n0.293733 0.581822 0.059599 O\n0.793733 0.418178 0.940401 O\n0.692086 0.614305 0.260341 O\n0.192086 0.385695 0.739659 O\n0.192086 0.885695 0.260341 O\n0.692086 0.114305 0.739659 O\n0.530294 0.755454 0.164141 O\n0.030294 0.244546 0.835859 O\n0.030294 0.744546 0.164141 O\n0.530294 0.255454 0.835859 O\n0.574067 0.835559 0.303163 O\n0.074067 0.164441 0.696837 O\n0.074067 0.664441 0.303163 O\n0.574067 0.335559 0.696837 O\n0.416069 0.627603 0.277868 O\n0.916069 0.372397 0.722132 O\n0.916069 0.872397 0.277868 O\n0.416069 0.127603 0.722132 O\n0.190558 0.382478 0.242949 O\n0.690558 0.617522 0.757051 O\n0.690558 0.117522 0.242949 O\n0.190558 0.882478 0.757051 O\n0.060088 0.164282 0.206666 O\n0.560088 0.835718 0.793334 O\n0.560088 0.335718 0.206666 O\n0.060088 0.664282 0.793334 O\n0.999834 0.275734 0.337224 O\n0.499834 0.724266 0.662776 O\n0.499834 0.224266 0.337224 O\n0.999834 0.775734 0.662776 O\n0.918028 0.386223 0.210349 O\n0.418028 0.613777 0.789651 O\n0.418028 0.113777 0.210349 O\n0.918028 0.886223 0.789651 O\n0.092613 0.362110 0.526095 O\n0.592613 0.637890 0.473905 O\n0.592613 0.137890 0.526095 O\n0.092613 0.862110 0.473905 O\n0.264978 0.472423 0.422760 O\n0.764978 0.527577 0.577240 O\n0.764978 0.027577 0.422760 O\n0.264978 0.972423 0.577240 O\n0.368335 0.380022 0.549437 O\n0.868335 0.619978 0.450563 O\n0.868335 0.119978 0.549437 O\n0.368335 0.880022 0.450563 O\n0.208966 0.591351 0.551806 O\n0.708966 0.408649 0.448194 O\n0.708966 0.908649 0.551806 O\n0.208966 0.091351 0.448194 O\n",
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{
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"structure_string": "Pm1 Gd1 Mg2\n1.0\n0.000000 3.865525 3.865525\n3.865525 0.000000 3.865525\n3.865525 3.865525 0.000000\nPm Gd Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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{
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{
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}