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{
"id": "mp-1197599",
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"structure_string": "Ag12 Sn6 S36 O126\n1.0\n0.000007 -0.000001 -10.613422\n-8.495337 -14.714362 0.000004\n-8.495355 14.714373 0.000007\nAg Sn S O\n12 6 36 126\ndirect\n0.436190 0.997303 0.635967 Ag\n0.436190 0.364032 0.361335 Ag\n0.436191 0.638665 0.002698 Ag\n0.563810 0.002697 0.364033 Ag\n0.563810 0.635969 0.638665 Ag\n0.563809 0.361335 0.997302 Ag\n0.923343 0.010897 0.696906 Ag\n0.923344 0.303091 0.313989 Ag\n0.923343 0.686012 0.989104 Ag\n0.076657 0.989103 0.303094 Ag\n0.076656 0.696909 0.686011 Ag\n0.076657 0.313988 0.010896 Ag\n0.218041 0.666683 0.333342 Sn\n0.781959 0.333317 0.666658 Sn\n0.275284 0.333319 0.666660 Sn\n0.724716 0.666681 0.333340 Sn\n0.743531 -0.000000 0.000000 Sn\n0.256469 0.000000 -0.000000 Sn\n0.165051 0.517233 0.841898 S\n0.165052 0.158103 0.675338 S\n0.165050 0.324667 0.482768 S\n0.834949 0.482767 0.158102 S\n0.834948 0.841897 0.324662 S\n0.834950 0.675333 0.517232 S\n0.142486 0.647095 0.139683 S\n0.142485 0.860316 0.507414 S\n0.142483 0.492587 0.352901 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O\n0.307471 0.884131 0.113435 O\n0.307471 0.886566 0.770696 O\n0.307471 0.229304 0.115869 O\n0.760595 0.961112 0.765328 O\n0.760595 0.234672 0.195784 O\n0.760595 0.804216 0.038888 O\n0.239405 0.038888 0.234672 O\n0.239405 0.765328 0.804216 O\n0.239405 0.195784 0.961112 O\n0.536563 0.011079 0.781770 O\n0.536562 0.218230 0.229309 O\n0.536563 0.770691 0.988920 O\n0.463437 0.988921 0.218230 O\n0.463438 0.781770 0.770691 O\n0.463437 0.229309 0.011080 O\n0.364806 0.570093 0.675255 O\n0.364806 0.324748 0.894837 O\n0.364806 0.105164 0.429913 O\n0.635194 0.429907 0.324745 O\n0.635194 0.675252 0.105163 O\n0.635194 0.894836 0.570087 O\n0.254537 0.537802 0.913319 O\n0.254538 0.086683 0.624481 O\n0.254538 0.375517 0.462199 O\n0.745463 0.462198 0.086681 O\n0.745462 0.913317 0.375519 O\n0.745462 0.624483 0.537801 O\n0.276784 0.418098 0.109576 O\n0.276783 0.890419 0.308520 O\n0.276784 0.691479 0.581900 O\n0.723216 0.581902 0.890424 O\n0.723217 0.109581 0.691480 O\n0.723216 0.308521 0.418100 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O\n0.607826 0.555747 0.294309 O\n0.607824 0.705690 0.261436 O\n0.607822 0.738563 0.444254 O\n0.924730 0.134664 0.869230 O\n0.924730 0.130770 0.265434 O\n0.924730 0.734566 0.865336 O\n0.075270 0.865336 0.130770 O\n0.075270 0.869230 0.734566 O\n0.075270 0.265434 0.134664 O\n0.808562 0.238595 0.008933 O\n0.808562 0.991067 0.229661 O\n0.808562 0.770338 0.761405 O\n0.191438 0.761405 0.991067 O\n0.191438 0.008933 0.770339 O\n0.191438 0.229662 0.238595 O\n0.446485 0.597588 0.823098 O\n0.446486 0.176904 0.774486 O\n0.446486 0.225514 0.402418 O\n0.553515 0.402412 0.176902 O\n0.553514 0.823096 0.225514 O\n0.553514 0.774486 0.597582 O\n",
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"elements": [
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"formula_full": "Ag12 Sn6 S36 O126",
"formula_reduced": "Ag2Sn(S2O7)3",
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"energy": -1121.5633885900002,
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"updated_at": "2021-11-28T01:36:51.023000Z",
"spacegroup": 147
},
{
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"created_at": "2022-09-04T14:45:55.207904Z",
"structure_string": "Bi20 Pt3 I36\n1.0\n-12.092308 0.000000 0.000000\n-0.779233 -12.097851 0.000000\n5.225919 4.926510 18.138168\nBi Pt I\n20 3 36\ndirect\n0.096365 0.139757 0.940504 Bi\n0.903635 0.860243 0.059496 Bi\n0.969763 0.183288 0.113127 Bi\n0.030237 0.816712 0.886873 Bi\n0.577252 0.537321 0.397878 Bi\n0.422748 0.462679 0.602122 Bi\n0.464685 0.723598 0.253073 Bi\n0.535315 0.276402 0.746927 Bi\n0.779686 0.818664 0.284662 Bi\n0.220314 0.181336 0.715338 Bi\n0.648721 0.862004 0.450850 Bi\n0.351279 0.137996 0.549150 Bi\n0.340565 0.339356 0.168995 Bi\n0.659435 0.660644 0.831005 Bi\n0.213504 0.954084 0.083222 Bi\n0.786496 0.045916 0.916778 Bi\n0.711652 0.493487 0.226006 Bi\n0.288348 0.506513 0.773994 Bi\n0.888479 0.636843 0.425088 Bi\n0.111521 0.363157 0.574912 Bi\n0.000000 0.000000 0.000000 Pt\n0.674918 0.674998 0.337715 Pt\n0.325082 0.325002 0.662285 Pt\n0.725371 0.250549 0.035654 I\n0.274629 0.749451 0.964346 I\n0.864850 0.047441 0.195054 I\n0.135150 0.952559 0.804946 I\n0.091519 0.378230 0.068647 I\n0.908481 0.621770 0.931353 I\n0.220550 0.169676 0.228036 I\n0.779450 0.830324 0.771964 I\n0.449756 0.495739 0.104738 I\n0.550244 0.504261 0.895262 I\n0.303650 0.541866 0.293348 I\n0.696350 0.458134 0.706652 I\n0.541440 0.880428 0.175795 I\n0.458560 0.119572 0.824205 I\n0.391802 0.918656 0.367442 I\n0.608198 0.081344 0.632558 I\n0.525002 0.717189 0.526594 I\n0.474998 0.282811 0.473406 I\n0.752177 0.043776 0.400048 I\n0.247823 0.956224 0.599952 I\n0.879587 0.833096 0.561745 I\n0.120413 0.166904 0.438255 I\n0.130347 0.787089 0.155164 I\n0.869653 0.212911 0.844836 I\n0.362999 0.123474 0.035330 I\n0.637001 0.876526 0.964670 I\n0.574661 0.289290 0.262763 I\n0.425339 0.710710 0.737237 I\n0.809452 0.623060 0.140581 I\n0.190548 0.376940 0.859419 I\n0.943747 0.413835 0.302235 I\n0.056253 0.586165 0.697765 I\n0.795618 0.455026 0.490075 I\n0.204382 0.544974 0.509925 I\n0.028755 0.784796 0.368919 I\n0.971245 0.215204 0.631081 I\n",
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},
{
"id": "mp-1220926",
"created_at": "2022-09-04T14:42:26.540453Z",
"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",
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"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
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"structure_string": "Rb24 Yb16 P24 O96\n1.0\n-8.729491 8.729491 8.729491\n8.729491 -8.729491 8.729491\n8.729491 8.729491 -8.729491\nYb Rb P O\n16 24 24 96\ndirect\n0.465166 0.250000 0.715166 Yb\n0.250000 0.211150 0.961150 Yb\n0.500000 0.000000 0.009282 Yb\n0.034834 0.750000 0.784834 Yb\n0.250000 0.715166 0.465166 Yb\n0.750000 0.288850 0.538850 Yb\n0.288850 0.538850 0.750000 Yb\n0.490718 0.490718 0.490718 Yb\n0.715166 0.465166 0.250000 Yb\n0.000000 0.009282 0.500000 Yb\n0.961150 0.250000 0.211150 Yb\n0.211150 0.961150 0.250000 Yb\n0.009282 0.500000 0.000000 Yb\n0.750000 0.784834 0.034834 Yb\n0.538850 0.750000 0.288850 Yb\n0.784834 0.034834 0.750000 Yb\n0.750000 0.993723 0.243723 Rb\n0.250000 0.506277 0.256277 Rb\n0.737756 0.750000 0.487756 Rb\n0.749103 0.500000 0.000000 Rb\n0.500392 0.500000 0.000000 Rb\n0.506277 0.256277 0.250000 Rb\n0.487756 0.737756 0.750000 Rb\n0.256277 0.250000 0.506277 Rb\n0.500000 0.000000 0.500392 Rb\n0.500000 0.000000 0.749103 Rb\n0.500000 0.000000 0.260002 Rb\n0.999608 0.999608 0.999608 Rb\n0.750000 0.487756 0.737756 Rb\n0.012244 0.762244 0.250000 Rb\n0.000000 0.749103 0.500000 Rb\n0.250000 0.012244 0.762244 Rb\n0.000000 0.260002 0.500000 Rb\n0.993723 0.243723 0.750000 Rb\n0.239998 0.239998 0.239998 Rb\n0.750897 0.750897 0.750897 Rb\n0.260002 0.500000 0.000000 Rb\n0.000000 0.500392 0.500000 Rb\n0.762244 0.250000 0.012244 Rb\n0.243723 0.750000 0.993723 Rb\n0.035214 0.492505 0.761110 P\n0.492505 0.761110 0.035214 P\n0.231395 0.274104 0.738890 P\n0.262473 0.776318 0.733748 P\n0.042709 0.268605 0.007495 P\n0.542570 0.528725 0.766252 P\n0.971275 0.513845 0.237527 P\n0.738890 0.231395 0.274104 P\n0.776318 0.733748 0.262473 P\n0.528725 0.766252 0.542570 P\n0.733748 0.262473 0.776318 P\n0.464786 0.225896 0.457291 P\n0.274104 0.738890 0.231395 P\n0.766252 0.542570 0.528725 P\n0.007495 0.042709 0.268605 P\n0.723682 0.986155 0.957430 P\n0.237527 0.971275 0.513845 P\n0.513845 0.237527 0.971275 P\n0.225896 0.457291 0.464786 P\n0.986155 0.957430 0.723682 P\n0.957430 0.723682 0.986155 P\n0.761110 0.035214 0.492505 P\n0.457291 0.464786 0.225896 P\n0.268605 0.007495 0.042709 P\n0.609821 0.958616 0.943280 O\n0.046236 0.603918 0.784196 O\n0.639628 0.116746 0.189689 O\n0.857217 0.491516 0.220641 O\n0.389554 0.764335 0.250911 O\n0.064636 0.810986 0.093361 O\n0.657392 0.927478 0.399894 O\n0.541384 0.151205 0.984664 O\n0.753650 0.282375 0.689014 O\n0.472416 0.572522 0.229913 O\n0.270087 0.842608 0.242502 O\n0.453764 0.237960 0.557682 O\n0.138643 0.249089 0.013423 O\n0.958616 0.943280 0.609821 O\n0.435364 0.528726 0.746350 O\n0.548885 0.441083 0.795307 O\n0.249089 0.013423 0.138643 O\n0.220641 0.857217 0.491516 O\n0.027584 0.257498 0.100106 O\n0.022882 0.072943 0.383254 O\n0.636577 0.279359 0.770876 O\n0.943280 0.609821 0.958616 O\n0.896082 0.942318 0.180278 O\n0.110446 0.361357 0.374781 O\n0.607802 0.354224 0.058917 O\n0.528726 0.746350 0.435364 O\n0.795307 0.548885 0.441083 O\n0.310311 0.427057 0.449939 O\n0.100106 0.027584 0.257498 O\n0.427057 0.449939 0.310311 O\n0.746350 0.435364 0.528726 O\n0.971274 0.406639 0.217624 O\n0.863423 0.634299 0.642783 O\n0.746422 0.892198 0.951115 O\n0.486577 0.735665 0.125219 O\n0.784196 0.046236 0.603918 O\n0.753578 0.704693 0.145776 O\n0.250911 0.389554 0.764335 O\n0.704693 0.145776 0.753578 O\n0.217624 0.971274 0.406639 O\n0.927478 0.399894 0.657392 O\n0.572522 0.229913 0.472416 O\n0.689014 0.753650 0.282376 O\n0.058917 0.607802 0.354224 O\n0.810986 0.093361 0.064636 O\n0.842608 0.242502 0.270087 O\n0.229913 0.472416 0.572522 O\n0.282375 0.689014 0.753650 O\n0.642783 0.863423 0.634299 O\n0.354224 0.058917 0.607802 O\n0.515336 0.666541 0.556720 O\n0.449939 0.310311 0.427057 O\n0.050061 0.477118 0.860372 O\n0.319722 0.262040 0.715804 O\n0.833459 0.348795 0.890179 O\n0.603918 0.784196 0.046236 O\n0.262040 0.715804 0.319722 O\n0.008484 0.865701 0.729124 O\n0.729124 0.008484 0.865701 O\n0.406639 0.217624 0.971274 O\n0.441083 0.795307 0.548885 O\n0.491516 0.220641 0.857217 O\n0.735665 0.125219 0.486577 O\n0.860372 0.050061 0.477118 O\n0.951115 0.746422 0.892198 O\n0.242502 0.270087 0.842608 O\n0.361357 0.374781 0.110446 O\n0.764335 0.250911 0.389554 O\n0.557682 0.453764 0.237960 O\n0.093361 0.064636 0.810986 O\n0.892198 0.951115 0.746422 O\n0.257498 0.100106 0.027584 O\n0.890179 0.833459 0.348795 O\n0.116746 0.189689 0.639628 O\n0.556720 0.515336 0.666541 O\n0.634299 0.642783 0.863423 O\n0.145776 0.753578 0.704693 O\n0.715804 0.319722 0.262040 O\n0.013423 0.138643 0.249089 O\n0.348795 0.890179 0.833459 O\n0.151205 0.984664 0.541384 O\n0.399894 0.657392 0.927478 O\n0.942318 0.180278 0.896082 O\n0.477118 0.860372 0.050061 O\n0.865701 0.729124 0.008484 O\n0.189689 0.639628 0.116746 O\n0.072943 0.383254 0.022882 O\n0.383254 0.022882 0.072943 O\n0.374781 0.110446 0.361357 O\n0.125219 0.486577 0.735665 O\n0.279359 0.770876 0.636577 O\n0.770876 0.636577 0.279359 O\n0.666541 0.556720 0.515336 O\n0.237960 0.557682 0.453764 O\n0.984664 0.541384 0.151205 O\n0.180278 0.896082 0.942318 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Yb",
"Rb",
"P",
"O"
],
"chemical_system": "O-P-Rb-Yb",
"density": 4.430273342314082,
"density_atomic": 0.060130280066876395,
"volume": 2660.8889867475978,
"volume_molar": 10.015155015579879,
"formula_full": "Rb24 Yb16 P24 O96",
"formula_reduced": "Rb3Yb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -1105.02302883,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1039.07102883,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 15.2067249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.511000Z",
"spacegroup": 199
},
{
"id": "mp-1220248",
"created_at": "2022-09-04T14:41:50.792475Z",
"structure_string": "Rb32 O6\n1.0\n0.000000 11.368781 11.902210\n9.833111 0.000000 11.902210\n9.833111 11.368781 0.000000\nRb O\n32 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.812545 0.566049 0.179955 Rb\n0.179955 0.441451 0.812545 Rb\n0.566050 0.812545 0.441451 Rb\n0.441451 0.179955 0.566049 Rb\n0.326879 0.957520 0.676899 Rb\n0.676899 0.038702 0.326879 Rb\n0.957520 0.326879 0.038702 Rb\n0.038702 0.676899 0.957520 Rb\n0.162832 0.820567 0.549548 Rb\n0.820567 0.162832 0.467053 Rb\n0.467053 0.549548 0.820567 Rb\n0.549548 0.467053 0.162832 Rb\n0.687511 0.341190 0.928671 Rb\n0.341190 0.687511 0.042628 Rb\n0.042628 0.928671 0.341190 Rb\n0.928671 0.042628 0.687511 Rb\n0.535347 0.155228 0.847430 Rb\n0.461995 0.847430 0.155228 Rb\n0.847430 0.461995 0.535347 Rb\n0.155228 0.535347 0.461995 Rb\n0.962359 0.651247 0.338323 Rb\n0.048072 0.338323 0.651247 Rb\n0.338323 0.048072 0.962359 Rb\n0.651247 0.962359 0.048072 Rb\n0.115004 0.384996 0.115004 Rb\n0.384996 0.115004 0.384996 Rb\n0.631342 0.868658 0.631342 Rb\n0.868658 0.631342 0.868658 Rb\n0.119994 0.119994 0.380006 Rb\n0.380006 0.380006 0.119994 Rb\n0.993376 0.506624 0.993376 O\n0.506624 0.993376 0.506624 O\n0.009714 0.009714 0.490286 O\n0.490286 0.490286 0.009714 O\n0.500564 0.999436 0.999436 O\n0.999436 0.500564 0.500564 O\n",
"nsites": 38,
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"elements": [
"Rb",
"O"
],
"chemical_system": "O-Rb",
"density": 1.7665311681776688,
"density_atomic": 0.014279767948609834,
"volume": 2661.10766902899,
"volume_molar": 42.17253936949492,
"formula_full": "Rb32 O6",
"formula_reduced": "Rb16O3",
"formula_anonymous": "A3B16",
"energy": -80.00676613,
"energy_per_atom": -2.1054412139473686,
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"updated_at": "2021-11-28T01:35:27.270000Z",
"spacegroup": 22
},
{
"id": "mp-1227680",
"created_at": "2022-09-04T14:42:24.207511Z",
"structure_string": "Cd4 Hg24 Sb16 I24\n1.0\n9.923011 9.707804 0.000000\n-9.923011 9.707804 0.000000\n0.000000 0.292787 13.813540\nCd Hg Sb I\n4 24 16 24\ndirect\n0.731891 0.760388 0.325786 Cd\n0.268109 0.239612 0.674214 Cd\n0.760388 0.731891 0.825786 Cd\n0.239612 0.268109 0.174214 Cd\n0.744427 0.028220 0.504291 Hg\n0.519237 0.254793 0.472726 Hg\n0.513874 0.002640 0.250256 Hg\n0.255573 0.971780 0.495709 Hg\n0.480763 0.745207 0.527274 Hg\n0.486126 0.997360 0.749744 Hg\n0.254793 0.519237 0.972726 Hg\n0.002640 0.513874 0.750256 Hg\n0.028220 0.744427 0.004291 Hg\n0.745207 0.480763 0.027274 Hg\n0.997360 0.486126 0.249744 Hg\n0.971780 0.255573 0.995709 Hg\n0.957287 0.042713 0.750000 Hg\n0.249094 0.481040 0.462726 Hg\n0.518960 0.750906 0.037274 Hg\n0.042713 0.957287 0.250000 Hg\n0.750906 0.518960 0.537274 Hg\n0.481040 0.249094 0.962726 Hg\n0.990856 0.256212 0.504326 Hg\n0.503841 0.496159 0.250000 Hg\n0.743788 0.009144 0.995674 Hg\n0.009144 0.743788 0.495674 Hg\n0.496159 0.503841 0.750000 Hg\n0.256212 0.990856 0.004326 Hg\n0.560956 0.062122 0.437019 Sb\n0.439044 0.937878 0.562981 Sb\n0.062122 0.560956 0.937019 Sb\n0.937878 0.439044 0.062981 Sb\n0.936099 0.066906 0.551766 Sb\n0.445282 0.437099 0.435309 Sb\n0.563417 0.947390 0.063269 Sb\n0.063901 0.933094 0.448234 Sb\n0.554718 0.562901 0.564691 Sb\n0.436583 0.052610 0.936731 Sb\n0.437099 0.445282 0.935309 Sb\n0.947390 0.563417 0.563269 Sb\n0.066906 0.936099 0.051766 Sb\n0.562901 0.554718 0.064691 Sb\n0.052610 0.436583 0.436731 Sb\n0.933094 0.063901 0.948234 Sb\n0.804215 0.940500 0.254082 I\n0.737238 0.305707 0.531665 I\n0.441353 0.243070 0.195216 I\n0.195785 0.059500 0.745918 I\n0.262762 0.694293 0.468335 I\n0.558647 0.756930 0.804784 I\n0.305707 0.737238 0.031665 I\n0.243070 0.441353 0.695216 I\n0.940500 0.804215 0.754082 I\n0.694293 0.262762 0.968335 I\n0.756930 0.558647 0.304784 I\n0.059500 0.195785 0.245918 I\n0.752637 0.800762 0.526833 I\n0.473236 0.241838 0.700972 I\n0.298986 0.977874 0.253824 I\n0.247363 0.199238 0.473167 I\n0.526764 0.758162 0.299028 I\n0.701014 0.022126 0.746176 I\n0.241838 0.473236 0.200972 I\n0.977874 0.298986 0.753824 I\n0.800762 0.752637 0.026833 I\n0.758162 0.526764 0.799028 I\n0.022126 0.701014 0.246176 I\n0.199238 0.247363 0.973167 I\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Cd",
"Hg",
"Sb",
"I"
],
"chemical_system": "Cd-Hg-I-Sb",
"density": 6.400271798990665,
"density_atomic": 0.025551091386297548,
"volume": 2661.3344601188664,
"volume_molar": 23.56901577687415,
"formula_full": "Cd4 Hg24 Sb16 I24",
"formula_reduced": "CdHg6(Sb2I3)2",
"formula_anonymous": "AB4C6D6",
"energy": -141.71159567,
"energy_per_atom": -2.0839940539705886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.54359567,
"band_gap": 0.8608999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.646000Z",
"spacegroup": 15
}
]
}