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{
"id": "mp-1199516",
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"structure_string": "Na36 H16 S16 Br4 O80\n1.0\n15.113472 0.000000 0.000000\n0.000000 15.113472 0.000000\n0.000000 0.000000 8.611508\nNa H S Br O\n36 16 16 4 80\ndirect\n0.898186 0.876576 0.184472 Na\n0.101814 0.123424 0.184472 Na\n0.623424 0.398186 0.184472 Na\n0.376576 0.601814 0.184472 Na\n0.601814 0.623424 0.815528 Na\n0.398186 0.376576 0.815528 Na\n0.876576 0.101814 0.815528 Na\n0.123424 0.898186 0.815528 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.877404 0.858800 0.795028 Na\n0.122596 0.141200 0.795028 Na\n0.641200 0.377404 0.795028 Na\n0.358800 0.622596 0.795028 Na\n0.622596 0.641200 0.204972 Na\n0.377404 0.358800 0.204972 Na\n0.858800 0.122596 0.204972 Na\n0.141200 0.877404 0.204972 Na\n0.604200 0.874902 0.312737 Na\n0.395800 0.125098 0.312737 Na\n0.625098 0.104200 0.312737 Na\n0.374902 0.895800 0.312737 Na\n0.895800 0.625098 0.687263 Na\n0.104200 0.374902 0.687263 Na\n0.874902 0.395800 0.687263 Na\n0.125098 0.604200 0.687263 Na\n0.500000 0.000000 0.980479 Na\n0.000000 0.500000 0.019521 Na\n0.620543 0.861153 0.701099 Na\n0.379457 0.138847 0.701099 Na\n0.638847 0.120543 0.701099 Na\n0.361153 0.879457 0.701099 Na\n0.879457 0.638847 0.298901 Na\n0.120543 0.361153 0.298901 Na\n0.861153 0.379457 0.298901 Na\n0.138847 0.620543 0.298901 Na\n0.775650 0.815821 0.381702 H\n0.224350 0.184179 0.381702 H\n0.684179 0.275650 0.381702 H\n0.315821 0.724350 0.381702 H\n0.724350 0.684179 0.618298 H\n0.275650 0.315821 0.618298 H\n0.815821 0.224350 0.618298 H\n0.184179 0.775650 0.618298 H\n0.726902 0.814192 0.112250 H\n0.273098 0.185808 0.112250 H\n0.685808 0.226902 0.112250 H\n0.314192 0.773098 0.112250 H\n0.773098 0.685808 0.887750 H\n0.226902 0.314192 0.887750 H\n0.814192 0.273098 0.887750 H\n0.185808 0.726902 0.887750 H\n0.790306 0.984725 0.496728 S\n0.209694 0.015275 0.496728 S\n0.515275 0.290306 0.496728 S\n0.484725 0.709694 0.496728 S\n0.709694 0.515275 0.503272 S\n0.290306 0.484725 0.503272 S\n0.984725 0.209694 0.503272 S\n0.015275 0.790306 0.503272 S\n0.709848 0.984651 0.000132 S\n0.290152 0.015349 0.000132 S\n0.515349 0.209848 0.000132 S\n0.484651 0.790152 0.000132 S\n0.790152 0.515349 0.999868 S\n0.209848 0.484651 0.999868 S\n0.984651 0.290152 0.999868 S\n0.015349 0.709848 0.999868 S\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.507670 Br\n0.000000 0.500000 0.492330 Br\n0.791939 0.774197 0.294549 O\n0.208061 0.225803 0.294549 O\n0.725803 0.291939 0.294549 O\n0.274197 0.708061 0.294549 O\n0.708061 0.725803 0.705451 O\n0.291939 0.274197 0.705451 O\n0.774197 0.208061 0.705451 O\n0.225803 0.791939 0.705451 O\n0.710582 0.773979 0.201304 O\n0.289418 0.226021 0.201304 O\n0.726021 0.210582 0.201304 O\n0.273979 0.789418 0.201304 O\n0.789418 0.726021 0.798696 O\n0.210582 0.273979 0.798696 O\n0.773979 0.289418 0.798696 O\n0.226021 0.710582 0.798696 O\n0.733205 0.064646 0.497311 O\n0.266795 0.935354 0.497311 O\n0.435354 0.233205 0.497311 O\n0.564646 0.766795 0.497311 O\n0.766795 0.435354 0.502689 O\n0.233205 0.564646 0.502689 O\n0.064646 0.266795 0.502689 O\n0.935354 0.733205 0.502689 O\n0.846609 0.983172 0.639724 O\n0.153391 0.016828 0.639724 O\n0.516828 0.346609 0.639724 O\n0.483172 0.653391 0.639724 O\n0.653391 0.516828 0.360276 O\n0.346609 0.483172 0.360276 O\n0.983172 0.153391 0.360276 O\n0.016828 0.846609 0.360276 O\n0.734173 0.902371 0.491710 O\n0.265827 0.097629 0.491710 O\n0.597629 0.234173 0.491710 O\n0.402371 0.765827 0.491710 O\n0.765827 0.597629 0.508290 O\n0.234173 0.402371 0.508290 O\n0.902371 0.265827 0.508290 O\n0.097629 0.734173 0.508290 O\n0.850067 0.986830 0.358075 O\n0.149933 0.013170 0.358075 O\n0.513170 0.350067 0.358075 O\n0.486830 0.649933 0.358075 O\n0.649933 0.513170 0.641925 O\n0.350067 0.486830 0.641925 O\n0.986830 0.149933 0.641925 O\n0.013170 0.850067 0.641925 O\n0.767288 0.064428 0.000301 O\n0.232712 0.935572 0.000301 O\n0.435572 0.267288 0.000301 O\n0.564428 0.732712 0.000301 O\n0.732712 0.435572 0.999699 O\n0.267288 0.564428 0.999699 O\n0.064428 0.232712 0.999699 O\n0.935572 0.767288 0.999699 O\n0.652790 0.985184 0.857869 O\n0.347210 0.014816 0.857869 O\n0.514816 0.152790 0.857869 O\n0.485184 0.847210 0.857869 O\n0.847210 0.514816 0.142131 O\n0.152790 0.485184 0.142131 O\n0.985184 0.347210 0.142131 O\n0.014816 0.652790 0.142131 O\n0.765831 0.902138 0.001527 O\n0.234169 0.097862 0.001527 O\n0.597862 0.265831 0.001527 O\n0.402138 0.734169 0.001527 O\n0.734169 0.597862 0.998473 O\n0.265831 0.402138 0.998473 O\n0.902138 0.234169 0.998473 O\n0.097862 0.765831 0.998473 O\n0.650893 0.985203 0.139543 O\n0.349107 0.014797 0.139543 O\n0.514797 0.150893 0.139543 O\n0.485203 0.849107 0.139543 O\n0.849107 0.514797 0.860457 O\n0.150893 0.485203 0.860457 O\n0.985203 0.349107 0.860457 O\n0.014797 0.650893 0.860457 O\n",
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"elements": [
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],
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"density": 2.495742090343872,
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"volume_molar": 7.793185527380305,
"formula_full": "Na36 H16 S16 Br4 O80",
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"formula_anonymous": "AB4C4D9E20",
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"updated_at": "2021-11-28T01:37:28.517000Z",
"spacegroup": 85
},
{
"id": "mp-1213515",
"created_at": "2022-09-04T14:43:02.974167Z",
"structure_string": "H40 C8 N72 O32\n1.0\n10.335401 0.000000 0.000000\n0.000000 10.466271 0.000000\n0.000000 5.173026 15.210706\nH C N O\n40 8 72 32\ndirect\n0.888951 0.807365 0.039447 H\n0.111049 0.192635 0.960553 H\n0.388951 0.692635 0.960553 H\n0.611049 0.307365 0.039447 H\n0.325297 0.952614 0.305383 H\n0.674703 0.047386 0.694617 H\n0.825297 0.547386 0.694617 H\n0.174703 0.452614 0.305383 H\n0.806719 0.515114 0.157688 H\n0.193281 0.484886 0.842312 H\n0.306719 0.984886 0.842312 H\n0.693281 0.015114 0.157688 H\n0.583829 0.669366 0.348238 H\n0.416171 0.330634 0.651762 H\n0.083829 0.830634 0.651762 H\n0.916171 0.169366 0.348238 H\n0.948363 0.894537 0.448293 H\n0.051637 0.105463 0.551707 H\n0.448363 0.605463 0.551707 H\n0.551637 0.394537 0.448293 H\n0.619391 0.989961 0.615073 H\n0.380609 0.010039 0.384927 H\n0.119391 0.510039 0.384927 H\n0.880609 0.489961 0.615073 H\n0.163363 0.926519 0.106507 H\n0.836637 0.073481 0.893493 H\n0.663363 0.573481 0.893493 H\n0.336637 0.426519 0.106507 H\n0.725675 0.850915 0.050315 H\n0.274325 0.149085 0.949685 H\n0.225675 0.649085 0.949685 H\n0.774325 0.350915 0.050315 H\n0.609199 0.663549 0.550878 H\n0.390801 0.336451 0.449122 H\n0.109199 0.836451 0.449122 H\n0.890801 0.163549 0.550878 H\n0.110775 0.777644 0.174199 H\n0.889225 0.222356 0.825801 H\n0.610775 0.722356 0.825801 H\n0.389225 0.277644 0.174199 H\n0.920097 0.967298 0.621889 C\n0.079903 0.032702 0.378111 C\n0.420097 0.532702 0.378111 C\n0.579903 0.467298 0.621889 C\n0.859617 0.921867 0.118179 C\n0.140383 0.078133 0.881821 C\n0.359617 0.578133 0.881821 C\n0.640383 0.421867 0.118179 C\n0.455640 0.840698 0.066093 N\n0.544360 0.159302 0.933907 N\n0.955640 0.659302 0.933907 N\n0.044360 0.340698 0.066093 N\n0.986415 0.999797 0.204049 N\n0.013585 0.000203 0.795951 N\n0.486415 0.500203 0.795951 N\n0.513585 0.499797 0.204049 N\n0.407118 0.745492 0.290295 N\n0.592882 0.254508 0.709705 N\n0.907118 0.754508 0.709705 N\n0.092882 0.245492 0.290295 N\n0.523390 0.920712 0.104224 N\n0.476610 0.079288 0.895776 N\n0.023390 0.579288 0.895776 N\n0.976610 0.420712 0.104224 N\n0.627961 0.542025 0.209672 N\n0.372039 0.457975 0.790328 N\n0.127961 0.957975 0.790328 N\n0.872039 0.042025 0.209672 N\n0.792248 0.996370 0.157878 N\n0.207752 0.003630 0.842122 N\n0.292248 0.503630 0.842122 N\n0.707752 0.496370 0.157878 N\n0.759242 0.536138 0.411688 N\n0.240758 0.463862 0.588312 N\n0.259242 0.963862 0.588312 N\n0.740758 0.036138 0.411688 N\n0.798820 0.936249 0.655189 N\n0.201180 0.063751 0.344811 N\n0.298820 0.563751 0.344811 N\n0.701180 0.436249 0.655189 N\n0.982655 0.925676 0.147228 N\n0.017345 0.074324 0.852772 N\n0.482655 0.574324 0.852772 N\n0.517345 0.425676 0.147228 N\n0.676056 0.916265 0.445731 N\n0.323944 0.083735 0.554269 N\n0.176056 0.583735 0.554269 N\n0.823944 0.416265 0.445731 N\n0.543133 0.586020 0.568650 N\n0.456867 0.413980 0.431350 N\n0.043133 0.913980 0.431350 N\n0.956867 0.086020 0.568650 N\n0.453652 0.997971 0.143336 N\n0.546348 0.002029 0.856664 N\n0.953652 0.502029 0.856664 N\n0.046348 0.497971 0.143336 N\n0.830963 0.646322 0.362709 N\n0.169037 0.353678 0.637291 N\n0.330963 0.853678 0.637291 N\n0.669037 0.146322 0.362709 N\n0.986077 0.850767 0.656000 N\n0.013923 0.149233 0.344000 N\n0.486077 0.649233 0.344000 N\n0.513923 0.350767 0.656000 N\n0.794743 0.805034 0.709598 N\n0.205257 0.194966 0.290402 N\n0.294743 0.694966 0.290402 N\n0.705257 0.305034 0.709598 N\n0.414210 0.362466 0.123617 N\n0.585790 0.637534 0.876383 N\n0.914210 0.137534 0.876383 N\n0.085790 0.862466 0.123617 N\n0.301380 0.973512 0.361476 N\n0.698620 0.026488 0.638524 N\n0.801380 0.526488 0.638524 N\n0.198620 0.473512 0.361476 N\n0.821573 0.858558 0.063434 N\n0.178427 0.141442 0.936566 N\n0.321573 0.641442 0.936566 N\n0.678427 0.358558 0.063434 N\n0.758055 0.742600 0.321461 O\n0.241945 0.257400 0.678539 O\n0.258055 0.757400 0.678539 O\n0.741945 0.242600 0.321461 O\n0.563953 0.892645 0.426910 O\n0.436047 0.107355 0.573090 O\n0.063953 0.607355 0.573090 O\n0.936047 0.392645 0.426910 O\n0.971678 0.558966 0.180264 O\n0.028322 0.441034 0.819736 O\n0.471678 0.941034 0.819736 O\n0.528322 0.058966 0.180264 O\n0.531054 0.777222 0.031516 O\n0.468946 0.222778 0.968484 O\n0.031054 0.722778 0.968484 O\n0.968946 0.277222 0.031516 O\n0.950559 0.655098 0.361834 O\n0.049441 0.344902 0.638166 O\n0.450559 0.844902 0.638166 O\n0.549441 0.155098 0.361834 O\n0.336335 0.829260 0.064351 O\n0.663665 0.170740 0.935649 O\n0.836335 0.670740 0.935649 O\n0.163665 0.329260 0.064351 O\n0.665596 0.989636 0.856069 O\n0.334404 0.010364 0.143931 O\n0.165596 0.510364 0.143931 O\n0.834404 0.489636 0.856069 O\n0.746563 0.826402 0.497508 O\n0.253437 0.173598 0.502492 O\n0.246563 0.673598 0.502492 O\n0.753437 0.326402 0.497508 O\n",
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"elements": [
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"formula_full": "H40 C8 N72 O32",
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{
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{
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{
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{
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{
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{
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"structure_string": "Rb12 Na12 Sc8 Mo24 O96\n1.0\n11.001908 0.000000 0.000000\n0.000000 12.709525 -0.004895\n0.000000 -0.007251 18.987957\nRb Na Sc Mo O\n12 12 8 24 96\ndirect\n0.775920 0.341965 0.037405 Rb\n0.714943 0.659365 0.034780 Rb\n0.275920 0.658035 0.462595 Rb\n0.214943 0.340635 0.465220 Rb\n0.224080 0.658035 0.962595 Rb\n0.285057 0.340635 0.965220 Rb\n0.724080 0.341965 0.537405 Rb\n0.785057 0.659365 0.534780 Rb\n0.743855 0.000119 0.066670 Rb\n0.243855 0.999881 0.433330 Rb\n0.256145 0.999881 0.933330 Rb\n0.756145 0.000119 0.566670 Rb\n0.499554 0.328984 0.750031 Na\n0.999554 0.671016 0.749969 Na\n0.500446 0.671016 0.249969 Na\n0.000446 0.328984 0.250031 Na\n0.498427 0.992340 0.247321 Na\n0.998427 0.007660 0.252679 Na\n0.501573 0.007660 0.752679 Na\n0.001573 0.992340 0.747321 Na\n0.571046 0.837559 0.900323 Na\n0.071046 0.162441 0.599677 Na\n0.428954 0.162441 0.099677 Na\n0.928954 0.837559 0.400323 Na\n0.250056 0.498979 0.784252 Sc\n0.750056 0.501021 0.715748 Sc\n0.749944 0.501021 0.215748 Sc\n0.249944 0.498979 0.284252 Sc\n0.925235 0.161735 0.899183 Sc\n0.425235 0.838265 0.600817 Sc\n0.074765 0.838265 0.100817 Sc\n0.574765 0.161735 0.399183 Sc\n0.585217 0.143183 0.910804 Mo\n0.923306 0.861929 0.915459 Mo\n0.085217 0.856817 0.589196 Mo\n0.423306 0.138071 0.584541 Mo\n0.414783 0.856817 0.089196 Mo\n0.076694 0.138071 0.084541 Mo\n0.914783 0.143183 0.410804 Mo\n0.576694 0.861929 0.415459 Mo\n0.212730 0.198198 0.790165 Mo\n0.282595 0.801480 0.785275 Mo\n0.712730 0.801802 0.709835 Mo\n0.782595 0.198520 0.714725 Mo\n0.787270 0.801802 0.209835 Mo\n0.717405 0.198520 0.214725 Mo\n0.287270 0.198198 0.290165 Mo\n0.217405 0.801480 0.285275 Mo\n0.453324 0.533346 0.620967 Mo\n0.046441 0.472122 0.621453 Mo\n0.953324 0.466654 0.879033 Mo\n0.546441 0.527878 0.878547 Mo\n0.546676 0.466654 0.379033 Mo\n0.953559 0.527878 0.378547 Mo\n0.046676 0.533346 0.120967 Mo\n0.453559 0.472122 0.121453 Mo\n0.400306 0.451691 0.553282 O\n0.101085 0.553098 0.553162 O\n0.900306 0.548309 0.946718 O\n0.601085 0.446902 0.946838 O\n0.599694 0.548309 0.446718 O\n0.898915 0.446902 0.446838 O\n0.099694 0.451691 0.053282 O\n0.398915 0.553098 0.053162 O\n0.483715 0.165875 0.982159 O\n0.021956 0.837330 0.991422 O\n0.983715 0.834125 0.517841 O\n0.521956 0.162670 0.508578 O\n0.516285 0.834125 0.017841 O\n0.978044 0.162670 0.008578 O\n0.016285 0.165875 0.482159 O\n0.478044 0.837330 0.491422 O\n0.748420 0.151348 0.938902 O\n0.772291 0.850282 0.945725 O\n0.248420 0.848652 0.561098 O\n0.272291 0.149718 0.554275 O\n0.251580 0.848652 0.061098 O\n0.227709 0.149718 0.054275 O\n0.751580 0.151348 0.438902 O\n0.727709 0.850282 0.445725 O\n0.616429 0.513819 0.632284 O\n0.880322 0.486790 0.633531 O\n0.116429 0.486181 0.867716 O\n0.380322 0.513210 0.866469 O\n0.383571 0.486181 0.367716 O\n0.119678 0.513210 0.366469 O\n0.883571 0.513819 0.132284 O\n0.619678 0.486790 0.133531 O\n0.419244 0.668037 0.597683 O\n0.082566 0.342901 0.597204 O\n0.919244 0.331963 0.902317 O\n0.582566 0.657099 0.902796 O\n0.580756 0.331963 0.402317 O\n0.917434 0.657099 0.402796 O\n0.080756 0.668037 0.097683 O\n0.417434 0.342901 0.097204 O\n0.551206 0.015753 0.877698 O\n0.948461 0.997426 0.884187 O\n0.051206 0.984247 0.622302 O\n0.448461 0.002574 0.615813 O\n0.448794 0.984247 0.122302 O\n0.051539 0.002574 0.115813 O\n0.948794 0.015753 0.377698 O\n0.551539 0.997426 0.384187 O\n0.383411 0.497827 0.704070 O\n0.117656 0.504230 0.706113 O\n0.883411 0.502173 0.795930 O\n0.617656 0.495770 0.793887 O\n0.616589 0.502173 0.295930 O\n0.882344 0.495770 0.293887 O\n0.116589 0.497827 0.204070 O\n0.382344 0.504230 0.206113 O\n0.117016 0.180285 0.868480 O\n0.366784 0.817646 0.863786 O\n0.617016 0.819715 0.631520 O\n0.866784 0.182354 0.636214 O\n0.882984 0.819715 0.131520 O\n0.633216 0.182354 0.136214 O\n0.382984 0.180285 0.368480 O\n0.133216 0.817646 0.363786 O\n0.334133 0.107603 0.795684 O\n0.161877 0.891859 0.793747 O\n0.834133 0.892397 0.704316 O\n0.661877 0.108141 0.706253 O\n0.665867 0.892397 0.204316 O\n0.838123 0.108141 0.206253 O\n0.165867 0.107603 0.295684 O\n0.338123 0.891859 0.293747 O\n0.125573 0.165337 0.716295 O\n0.374996 0.833918 0.707984 O\n0.625573 0.834663 0.783705 O\n0.874996 0.166082 0.792016 O\n0.874427 0.834663 0.283705 O\n0.625004 0.166082 0.292016 O\n0.374427 0.165337 0.216295 O\n0.125004 0.833918 0.207984 O\n0.272650 0.334108 0.787298 O\n0.224559 0.666117 0.786527 O\n0.772650 0.665892 0.712702 O\n0.724559 0.333883 0.713473 O\n0.727350 0.665892 0.212702 O\n0.775441 0.333883 0.213473 O\n0.227350 0.334108 0.287298 O\n0.275441 0.666117 0.286527 O\n0.555105 0.237076 0.844616 O\n0.947500 0.768055 0.848598 O\n0.055105 0.762924 0.655384 O\n0.447500 0.231945 0.651402 O\n0.444895 0.762924 0.155384 O\n0.052500 0.231945 0.151402 O\n0.944895 0.237076 0.344616 O\n0.552500 0.768055 0.348598 O\n",
"nsites": 152,
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"elements": [
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],
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"density": 3.439599655203093,
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"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
"formula_reduced": "Rb3Na3Sc2(MoO4)6",
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"updated_at": "2021-11-28T01:35:44.113000Z",
"spacegroup": 14
},
{
"id": "mp-683990",
"created_at": "2022-09-04T14:42:42.622302Z",
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},
{
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{
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}