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{
"id": "mp-768103",
"created_at": "2022-09-04T14:40:35.391508Z",
"structure_string": "Na4 V4 P4 C4 O28\n1.0\n-0.000105 6.303234 -0.000025\n0.462087 -0.000050 10.659183\n9.082735 -0.000130 -5.328813\nNa V P C O\n4 4 4 4 28\ndirect\n0.469323 0.226880 0.223522 Na\n0.469314 0.726922 0.223608 Na\n0.969308 0.773101 0.776508 Na\n0.969343 0.273109 0.776417 Na\n0.771794 0.062626 0.338471 V\n0.271894 0.937455 0.661522 V\n0.771715 0.562603 0.338463 V\n0.271781 0.437362 0.661543 V\n0.263542 0.581622 0.442810 P\n0.263613 0.081630 0.442804 P\n0.763509 0.418383 0.557215 P\n0.763580 0.918361 0.557192 P\n0.739554 0.401489 0.085747 C\n0.739600 0.901522 0.085821 C\n0.239568 0.598520 0.914251 C\n0.239628 0.098466 0.914183 C\n0.241866 0.181202 0.043177 O\n0.241852 0.681175 0.043215 O\n0.741877 0.818824 0.956847 O\n0.741865 0.318807 0.956768 O\n0.743546 0.543819 0.145492 O\n0.743626 0.043855 0.145531 O\n0.243571 0.456171 0.854507 O\n0.243668 0.956169 0.854479 O\n0.735289 0.364769 0.191773 O\n0.735348 0.864833 0.191858 O\n0.235309 0.635218 0.808221 O\n0.235381 0.135201 0.808157 O\n0.063732 0.564266 0.345788 O\n0.063891 0.064255 0.345788 O\n0.563829 0.435714 0.654206 O\n0.563934 0.935727 0.654216 O\n0.453597 0.572101 0.346751 O\n0.453700 0.072146 0.346801 O\n0.953645 0.427869 0.653214 O\n0.953779 0.927831 0.653170 O\n0.750705 0.274538 0.421457 O\n0.750688 0.774535 0.421417 O\n0.250743 0.725471 0.578539 O\n0.250676 0.225455 0.578558 O\n0.264495 0.457433 0.479553 O\n0.264608 0.957472 0.479594 O\n0.764489 0.542555 0.520427 O\n0.764621 0.042536 0.520419 O\n",
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"formula_full": "Na4 V4 P4 C4 O28",
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},
{
"id": "mp-764722",
"created_at": "2022-09-04T14:48:26.005310Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.239086 0.000000 0.000000\n0.067689 9.055538 0.000000\n0.042963 0.039026 10.158207\nLi Fe B O\n3 8 8 24\ndirect\n0.336388 0.323653 0.898246 Li\n0.656090 0.678858 0.664217 Li\n0.689609 0.670177 0.166516 Li\n0.150594 0.847342 0.628103 Fe\n0.182240 0.487150 0.135710 Fe\n0.322727 0.985546 0.877163 Fe\n0.320492 0.663711 0.383908 Fe\n0.671610 0.333367 0.629241 Fe\n0.674087 0.010453 0.125742 Fe\n0.836913 0.163658 0.376262 Fe\n0.827075 0.503784 0.886001 Fe\n0.173633 0.502979 0.628645 B\n0.173621 0.830015 0.129412 B\n0.338883 0.000642 0.372416 B\n0.323343 0.662217 0.873061 B\n0.650813 0.997365 0.627867 B\n0.668530 0.333769 0.125063 B\n0.830210 0.496168 0.379806 B\n0.831252 0.165697 0.878332 B\n0.086794 0.504047 0.347142 O\n0.089041 0.153188 0.879044 O\n0.183609 0.791219 0.842974 O\n0.257781 0.867319 0.423178 O\n0.184009 0.120172 0.372160 O\n0.200293 0.536806 0.919274 O\n0.322125 0.382055 0.651131 O\n0.327818 0.940729 0.076595 O\n0.288069 0.633384 0.582476 O\n0.300502 0.704640 0.178756 O\n0.416932 0.320072 0.097559 O\n0.411891 0.004144 0.688056 O\n0.590677 0.008937 0.322377 O\n0.581354 0.663251 0.852055 O\n0.707988 0.292429 0.828417 O\n0.734905 0.363346 0.429947 O\n0.671826 0.613655 0.359246 O\n0.674238 0.056244 0.931300 O\n0.799256 0.464697 0.098983 O\n0.781172 0.869992 0.618926 O\n0.748218 0.129802 0.573971 O\n0.806389 0.209328 0.173709 O\n0.913229 0.844665 0.133592 O\n0.909512 0.503812 0.654826 O\n",
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"formula_full": "Li3 Fe8 B8 O24",
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{
"id": "mp-17142",
"created_at": "2022-09-04T14:45:12.572019Z",
"structure_string": "Na4 Cr4 P8 O28\n1.0\n7.982258 0.000000 0.000000\n0.000000 7.367079 0.000000\n0.000000 3.532787 8.949308\nNa Cr P O\n4 4 8 28\ndirect\n0.478361 0.708593 0.295863 Na\n0.978361 0.291407 0.204137 Na\n0.521639 0.291407 0.704137 Na\n0.021639 0.708593 0.795863 Na\n0.993455 0.260117 0.752954 Cr\n0.493455 0.739883 0.747046 Cr\n0.006545 0.739883 0.247046 Cr\n0.506545 0.260117 0.252954 Cr\n0.710620 0.672868 0.044246 P\n0.210620 0.327132 0.455754 P\n0.289380 0.327132 0.955754 P\n0.789380 0.672868 0.544246 P\n0.755210 0.075683 0.045739 P\n0.255210 0.924317 0.454261 P\n0.244790 0.924317 0.954261 P\n0.744790 0.075683 0.545739 P\n0.653948 0.879699 0.056172 O\n0.153948 0.120301 0.443828 O\n0.346052 0.120301 0.943828 O\n0.846052 0.879699 0.556172 O\n0.586191 0.535114 0.151296 O\n0.086191 0.464886 0.348704 O\n0.413809 0.464886 0.848704 O\n0.913809 0.535114 0.651296 O\n0.637081 0.187261 0.107661 O\n0.137081 0.812739 0.392339 O\n0.362919 0.812739 0.892339 O\n0.862919 0.187261 0.607661 O\n0.915238 0.011560 0.140977 O\n0.415238 0.988440 0.359023 O\n0.084762 0.988440 0.859023 O\n0.584762 0.011560 0.640977 O\n0.894688 0.637988 0.097730 O\n0.394688 0.362012 0.402270 O\n0.105312 0.362012 0.902270 O\n0.605312 0.637988 0.597730 O\n0.786914 0.193472 0.880144 O\n0.286914 0.806528 0.619856 O\n0.213086 0.806528 0.119856 O\n0.713086 0.193472 0.380144 O\n0.701481 0.686473 0.881849 O\n0.201481 0.313527 0.618151 O\n0.298519 0.313527 0.118151 O\n0.798519 0.686473 0.381849 O\n",
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"elements": [
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"density": 3.141769921996756,
"density_atomic": 0.08360690246628032,
"volume": 526.2723375949221,
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"formula_full": "Na4 Cr4 P8 O28",
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},
{
"id": "mp-1209260",
"created_at": "2022-09-04T14:43:13.668472Z",
"structure_string": "Rb4 Tb4 P8 O28\n1.0\n-7.621926 0.000000 2.079263\n0.039716 0.000000 -8.856638\n0.000000 -11.135928 0.000000\nRb Tb P O\n4 4 8 28\ndirect\n0.818466 0.943542 0.317981 Rb\n0.181534 0.056458 0.682019 Rb\n0.181534 0.556458 0.817981 Rb\n0.818466 0.443542 0.182019 Rb\n0.761977 0.742530 0.900685 Tb\n0.238023 0.257470 0.099315 Tb\n0.238023 0.757470 0.400685 Tb\n0.761977 0.242530 0.599315 Tb\n0.566760 0.808222 0.633164 P\n0.433240 0.191778 0.366836 P\n0.433240 0.691778 0.133164 P\n0.566760 0.308222 0.866836 P\n0.867546 0.676953 0.598200 P\n0.132454 0.323047 0.401800 P\n0.132454 0.823047 0.098200 P\n0.867546 0.176953 0.901800 P\n0.385550 0.765670 0.574322 O\n0.614450 0.234330 0.425678 O\n0.614450 0.734330 0.074322 O\n0.385550 0.265670 0.925678 O\n0.918640 0.741506 0.725172 O\n0.081360 0.258494 0.274828 O\n0.081360 0.758494 0.225172 O\n0.918640 0.241506 0.774828 O\n0.552520 0.761099 0.765841 O\n0.447480 0.238901 0.234159 O\n0.447480 0.738901 0.265841 O\n0.552520 0.261099 0.734159 O\n0.670723 0.977404 0.608293 O\n0.329277 0.022596 0.391707 O\n0.329277 0.522596 0.108293 O\n0.670723 0.477404 0.891707 O\n0.849703 0.002111 0.909985 O\n0.150297 0.997889 0.090015 O\n0.150297 0.497889 0.409985 O\n0.849703 0.502111 0.590015 O\n0.673833 0.698037 0.565343 O\n0.326167 0.301963 0.434657 O\n0.326167 0.801963 0.065343 O\n0.673833 0.198037 0.934657 O\n0.008342 0.726886 0.003212 O\n0.991658 0.273114 0.996788 O\n0.991658 0.773114 0.503212 O\n0.008342 0.226886 0.496788 O\n",
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{
"id": "mp-680312",
"created_at": "2022-09-04T14:45:14.096700Z",
"structure_string": "La12 Ti6 Se18 O10\n1.0\n3.912600 0.000464 -0.350402\n-0.120667 11.174185 -1.358593\n0.048714 -0.014246 22.509018\nLa Ti Se O\n12 6 18 10\ndirect\n0.367922 0.347969 0.725227 La\n0.468560 0.253482 0.925978 La\n0.537250 0.743701 0.073923 La\n0.890177 0.986742 0.776351 La\n0.958396 0.745226 0.918963 La\n0.794878 0.538304 0.578537 La\n0.634116 0.649877 0.275445 La\n0.042550 0.250947 0.080485 La\n0.215834 0.460585 0.422331 La\n0.784256 0.993540 0.577553 La\n0.211226 0.006034 0.423590 La\n0.106414 0.011198 0.224059 La\n0.270797 0.258992 0.539822 Ti\n0.644063 0.342587 0.283518 Ti\n0.359223 0.654974 0.716504 Ti\n0.007245 0.498710 0.999910 Ti\n0.729963 0.741232 0.461478 Ti\n0.495053 0.998665 0.999620 Ti\n0.585933 0.184216 0.181823 Se\n0.413222 0.814012 0.818534 Se\n0.273038 0.765405 0.544950 Se\n0.162232 0.224292 0.327383 Se\n0.959089 0.028197 0.919125 Se\n0.916752 0.252685 0.814901 Se\n0.188968 0.717010 0.379575 Se\n0.106462 0.445730 0.224612 Se\n0.731863 0.235264 0.456062 Se\n0.652776 0.938006 0.312840 Se\n0.035982 0.969287 0.080572 Se\n0.836673 0.774200 0.673229 Se\n0.464799 0.523172 0.917688 Se\n0.092441 0.744454 0.185219 Se\n0.341397 0.061702 0.688132 Se\n0.885678 0.551853 0.775215 Se\n0.545799 0.473246 0.081255 Se\n0.813189 0.281346 0.621205 Se\n0.271584 0.430178 0.531983 O\n0.993506 0.326920 0.977100 O\n0.482991 0.826129 0.973244 O\n0.266823 0.081680 0.536904 O\n0.733330 0.919206 0.464583 O\n0.666327 0.468213 0.342625 O\n0.012587 0.669393 0.022664 O\n0.736954 0.570213 0.468497 O\n0.513910 0.170132 0.026026 O\n0.329004 0.530796 0.657451 O\n",
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"formula_full": "La12 Ti6 Se18 O10",
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"spacegroup": 1
},
{
"id": "mp-727579",
"created_at": "2022-09-04T14:44:28.848456Z",
"structure_string": "Mo12 H20 N4 Cl28 O2\n1.0\n8.082929 10.473890 0.000000\n-8.082929 10.473890 0.000000\n0.000000 4.063189 9.027428\nMo H N Cl O\n12 20 4 28 2\ndirect\n0.938394 0.688365 0.432769 Mo\n0.688365 0.938394 0.932769 Mo\n0.064840 0.307807 0.562817 Mo\n0.307807 0.064840 0.062817 Mo\n0.838629 0.473791 0.694161 Mo\n0.473791 0.838629 0.194161 Mo\n0.164067 0.525154 0.304960 Mo\n0.525154 0.164067 0.804960 Mo\n0.087519 0.521419 0.672118 Mo\n0.521419 0.087519 0.172118 Mo\n0.914478 0.479124 0.328677 Mo\n0.479124 0.914478 0.828677 Mo\n0.483296 0.482256 0.220804 H\n0.482255 0.483296 0.720804 H\n0.621259 0.455853 0.179185 H\n0.455853 0.621259 0.679185 H\n0.549608 0.351962 0.258972 H\n0.351962 0.549608 0.758972 H\n0.548608 0.434690 0.357071 H\n0.434690 0.548608 0.857071 H\n0.970183 0.969741 0.118903 H\n0.969741 0.970183 0.618903 H\n0.041099 0.038609 0.950669 H\n0.038609 0.041099 0.450669 H\n0.924028 0.003456 0.966775 H\n0.003456 0.924028 0.466775 H\n0.926206 0.099584 0.050256 H\n0.099584 0.926206 0.550256 H\n0.168508 0.754771 0.805493 H\n0.754771 0.168508 0.305493 H\n0.253732 0.831389 0.742713 H\n0.831389 0.253732 0.242713 H\n0.550456 0.432199 0.253249 N\n0.432199 0.550456 0.753249 N\n0.965281 0.028589 0.020683 N\n0.028589 0.965281 0.520683 N\n0.042784 0.676465 0.171967 Cl\n0.676465 0.042784 0.671967 Cl\n0.969887 0.381903 0.851259 Cl\n0.381903 0.969887 0.351259 Cl\n0.854416 0.655601 0.710395 Cl\n0.655601 0.854416 0.210395 Cl\n0.107845 0.393380 0.220733 Cl\n0.393380 0.107845 0.720733 Cl\n0.747232 0.570805 0.488367 Cl\n0.570805 0.747232 0.988367 Cl\n0.248685 0.368690 0.482118 Cl\n0.368690 0.248685 0.982118 Cl\n0.177732 0.652404 0.440050 Cl\n0.652404 0.177732 0.940050 Cl\n0.864188 0.299077 0.626450 Cl\n0.299077 0.864188 0.126450 Cl\n0.896360 0.887977 0.364761 Cl\n0.887977 0.896360 0.864761 Cl\n0.117025 0.112452 0.654242 Cl\n0.112452 0.117025 0.154242 Cl\n0.670337 0.457580 0.884606 Cl\n0.457580 0.670337 0.384606 Cl\n0.337528 0.549967 0.120181 Cl\n0.549967 0.337528 0.620181 Cl\n0.816208 0.445814 0.180936 Cl\n0.445814 0.816208 0.680936 Cl\n0.177840 0.553580 0.832114 Cl\n0.553580 0.177840 0.332114 Cl\n0.176054 0.830932 0.761408 O\n0.830932 0.176054 0.261408 O\n",
"nsites": 66,
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],
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"volume": 1528.5188590377616,
"volume_molar": 13.946902611272726,
"formula_full": "Mo12 H20 N4 Cl28 O2",
"formula_reduced": "Mo6H10N2Cl14O",
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"energy": -342.4929744,
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"spacegroup": 9
},
{
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