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{
"id": "mp-1194924",
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"structure_string": "Ca4 H48 C8 N28 Cl4 O24\n1.0\n8.612129 0.000000 0.000000\n0.000000 11.636859 0.000000\n-6.925815 0.000000 12.717268\nCa H C N Cl O\n4 48 8 28 4 24\ndirect\n0.869973 0.144367 0.953932 Ca\n0.869973 0.355633 0.453932 Ca\n0.130027 0.855633 0.046068 Ca\n0.130027 0.644367 0.546068 Ca\n0.900141 0.664121 0.065586 H\n0.900141 0.835879 0.565586 H\n0.099859 0.335879 0.934414 H\n0.099859 0.164121 0.434414 H\n0.883689 0.650784 0.947400 H\n0.883689 0.849216 0.447400 H\n0.116311 0.349216 0.052600 H\n0.116311 0.150784 0.552600 H\n0.601665 0.711641 0.930435 H\n0.601665 0.788359 0.430435 H\n0.398335 0.288359 0.069565 H\n0.398335 0.211641 0.569565 H\n0.514599 0.007430 0.886455 H\n0.514599 0.492570 0.386455 H\n0.485401 0.992570 0.113545 H\n0.485401 0.507430 0.613545 H\n0.427511 0.868069 0.861381 H\n0.427511 0.631931 0.361381 H\n0.572489 0.131931 0.138619 H\n0.572489 0.368069 0.638619 H\n0.788728 0.390816 0.017387 H\n0.788728 0.109184 0.517387 H\n0.211272 0.609184 0.982613 H\n0.211272 0.890816 0.482613 H\n0.793462 0.408413 0.905276 H\n0.793462 0.091587 0.405276 H\n0.206538 0.591587 0.094724 H\n0.206538 0.908413 0.594724 H\n0.494861 0.431189 0.875736 H\n0.494861 0.068811 0.375736 H\n0.505139 0.568811 0.124264 H\n0.505139 0.931189 0.624264 H\n0.229499 0.184824 0.771253 H\n0.229499 0.315176 0.271253 H\n0.770501 0.815176 0.228747 H\n0.770501 0.684824 0.728747 H\n0.232548 0.334016 0.773731 H\n0.232548 0.165984 0.273731 H\n0.767452 0.665984 0.226269 H\n0.767452 0.834016 0.726269 H\n0.872820 0.209001 0.162391 H\n0.872820 0.290999 0.662391 H\n0.127180 0.790999 0.837609 H\n0.127180 0.709001 0.337609 H\n0.920416 0.079555 0.174363 H\n0.920416 0.420445 0.674363 H\n0.079584 0.920445 0.825637 H\n0.079584 0.579555 0.325637 H\n0.698192 0.877653 0.946615 C\n0.698192 0.622347 0.446615 C\n0.301808 0.122347 0.053385 C\n0.301808 0.377653 0.553385 C\n0.474095 0.254060 0.858079 C\n0.474095 0.245940 0.358079 C\n0.525905 0.745940 0.141921 C\n0.525905 0.754060 0.641921 C\n0.879199 0.709337 0.999578 N\n0.879199 0.790663 0.499578 N\n0.120801 0.290663 0.000422 N\n0.120801 0.209337 0.500422 N\n0.711876 0.761244 0.953203 N\n0.711876 0.738756 0.453203 N\n0.288124 0.238756 0.046797 N\n0.288124 0.261244 0.546797 N\n0.747412 0.355454 0.944179 N\n0.747412 0.144546 0.444179 N\n0.252588 0.644546 0.055821 N\n0.252588 0.855454 0.555821 N\n0.561669 0.355433 0.887804 N\n0.561669 0.144567 0.387804 N\n0.438331 0.644567 0.112196 N\n0.438331 0.855433 0.612196 N\n0.533070 0.920680 0.899759 N\n0.533070 0.579320 0.399759 N\n0.466930 0.079320 0.100241 N\n0.466930 0.420680 0.600241 N\n0.294943 0.258988 0.806809 N\n0.294943 0.241012 0.306809 N\n0.705057 0.741012 0.193191 N\n0.705057 0.758988 0.693191 N\n0.716633 0.113725 0.722186 N\n0.716633 0.386275 0.222186 N\n0.283367 0.886275 0.277814 N\n0.283367 0.613725 0.777814 N\n0.927924 0.977747 0.324417 Cl\n0.927924 0.522253 0.824417 Cl\n0.072076 0.022253 0.675583 Cl\n0.072076 0.477747 0.175583 Cl\n0.835827 0.940700 0.983851 O\n0.835827 0.559300 0.483851 O\n0.164173 0.059300 0.016149 O\n0.164173 0.440700 0.516149 O\n0.556925 0.159459 0.879289 O\n0.556925 0.340541 0.379289 O\n0.443075 0.840541 0.120711 O\n0.443075 0.659459 0.620711 O\n0.764565 0.030345 0.786165 O\n0.764565 0.469655 0.286165 O\n0.235435 0.969655 0.213835 O\n0.235435 0.530345 0.713835 O\n0.777772 0.213732 0.757481 O\n0.777772 0.286268 0.257481 O\n0.222228 0.786268 0.242519 O\n0.222228 0.713732 0.742519 O\n0.609212 0.098739 0.626080 O\n0.609212 0.401261 0.126080 O\n0.390788 0.901261 0.373920 O\n0.390788 0.598739 0.873920 O\n0.909871 0.147426 0.131073 O\n0.909871 0.352574 0.631073 O\n0.090129 0.852574 0.868927 O\n0.090129 0.647426 0.368927 O\n",
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"elements": [
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],
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"formula_full": "Ca4 H48 C8 N28 Cl4 O24",
"formula_reduced": "CaH12C2N7ClO6",
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"energy": -710.19768228,
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"spacegroup": 14
},
{
"id": "mp-558096",
"created_at": "2022-09-04T14:43:12.380989Z",
"structure_string": "Zn4 Si2 O8\n1.0\n0.000000 4.126853 4.126853\n4.126853 0.000000 4.126853\n4.126853 4.126853 0.000000\nZn Si O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.898179 0.367274 0.367274 O\n0.367274 0.898179 0.367274 O\n0.882726 0.882726 0.351821 O\n0.367274 0.367274 0.367274 O\n0.351821 0.882726 0.882726 O\n0.367274 0.367274 0.898179 O\n0.882726 0.351821 0.882726 O\n0.882726 0.882726 0.882726 O\n",
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"volume": 140.56817096329766,
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"formula_full": "Zn4 Si2 O8",
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"updated_at": "2021-11-28T01:35:58.598000Z",
"spacegroup": 227
},
{
"id": "mp-1208998",
"created_at": "2022-09-04T14:43:12.385475Z",
"structure_string": "Y6 Mo1 O12\n1.0\n0.979846 0.389318 -10.249062\n-3.162513 -5.703726 0.103803\n-3.186000 5.591319 0.700310\nY Mo O\n6 1 12\ndirect\n0.081499 0.738310 0.351247 Y\n0.918501 0.261690 0.648753 Y\n0.642223 0.048803 0.197942 Y\n0.357777 0.951197 0.802058 Y\n0.714905 0.735942 0.607183 Y\n0.285095 0.264058 0.392817 Y\n0.000000 0.000000 0.000000 Mo\n0.959032 0.882597 0.644858 O\n0.040968 0.117403 0.355142 O\n0.982572 0.672769 0.935270 O\n0.017428 0.327231 0.064730 O\n0.812501 0.989702 0.995219 O\n0.187499 0.010298 0.004781 O\n0.542123 0.806405 0.783459 O\n0.457877 0.193595 0.216541 O\n0.775487 0.389512 0.478962 O\n0.224513 0.610488 0.521038 O\n0.726538 0.950427 0.446907 O\n0.273462 0.049573 0.553093 O\n",
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"volume": 363.7278534502897,
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{
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"created_at": "2022-09-04T14:43:12.388797Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n-5.251144 0.000000 0.000000\n2.537654 4.600425 0.000000\n-0.105469 -0.300876 -20.116017\nLi Fe B O\n2 8 8 24\ndirect\n0.332524 0.355595 0.922327 Li\n0.656474 0.656069 0.550219 Li\n0.319864 0.978364 0.811854 Fe\n0.324747 0.998015 0.310621 Fe\n0.991313 0.684653 0.938593 Fe\n0.007506 0.673333 0.435731 Fe\n0.005643 0.318446 0.560684 Fe\n0.996707 0.325880 0.060449 Fe\n0.668520 0.008299 0.683994 Fe\n0.675666 0.003536 0.185224 Fe\n0.659874 0.002629 0.936396 B\n0.665594 0.002420 0.436769 B\n0.985994 0.326310 0.812779 B\n0.994265 0.340441 0.311496 B\n0.999734 0.662657 0.685076 B\n0.003922 0.659651 0.186059 B\n0.337490 0.999578 0.559626 B\n0.336131 0.996121 0.061949 B\n0.724529 0.114879 0.784796 O\n0.729503 0.127064 0.284697 O\n0.908343 0.254740 0.959501 O\n0.421756 0.031124 0.913134 O\n0.883406 0.273406 0.456589 O\n0.405888 0.976934 0.411737 O\n0.012768 0.591915 0.832672 O\n0.349961 0.261773 0.559011 O\n0.007174 0.600376 0.334412 O\n0.300421 0.234504 0.058527 O\n0.210748 0.271033 0.823818 O\n0.225507 0.294006 0.315033 O\n0.772642 0.714589 0.676795 O\n0.773375 0.706739 0.183654 O\n0.647236 0.740218 0.935533 O\n0.977701 0.398544 0.665311 O\n0.698497 0.762457 0.445441 O\n0.990798 0.400859 0.163080 O\n0.575533 0.969990 0.582601 O\n0.598221 0.018373 0.085059 O\n0.090741 0.744819 0.537070 O\n0.119158 0.726794 0.040294 O\n0.264616 0.877832 0.711856 O\n0.270612 0.873699 0.212571 O\n",
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{
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"structure_string": "K4 Ag12 S8\n1.0\n0.000000 6.672719 6.672719\n6.672719 0.000000 6.672719\n6.672719 6.672719 0.000000\nK Ag S\n4 12 8\ndirect\n0.625000 0.625000 0.625000 K\n0.125000 0.625000 0.625000 K\n0.625000 0.125000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.410279 0.089721 0.410279 Ag\n0.160279 0.839721 0.160279 Ag\n0.410279 0.410279 0.089721 Ag\n0.089721 0.410279 0.410279 Ag\n0.410279 0.089721 0.089721 Ag\n0.089721 0.089721 0.410279 Ag\n0.839721 0.839721 0.160279 Ag\n0.160279 0.160279 0.839721 Ag\n0.839721 0.160279 0.839721 Ag\n0.160279 0.839721 0.839721 Ag\n0.839721 0.160279 0.160279 Ag\n0.089721 0.410279 0.089721 Ag\n0.386340 0.871220 0.871220 S\n0.378780 0.378780 0.378780 S\n0.378780 0.378780 0.863660 S\n0.378780 0.863660 0.378780 S\n0.871220 0.386340 0.871220 S\n0.863660 0.378780 0.378780 S\n0.871220 0.871220 0.871220 S\n0.871220 0.871220 0.386340 S\n",
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{
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{
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{
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{
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