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{
"id": "mp-683684",
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"structure_string": "Mo16 Se32 Cl64 O16\n1.0\n7.973912 0.000000 0.000000\n0.000000 15.816633 -3.553405\n0.000000 -0.134632 28.354268\nMo Se Cl O\n16 32 64 16\ndirect\n0.882460 0.083709 0.062402 Mo\n0.617540 0.083709 0.562402 Mo\n0.282495 0.674663 0.778032 Mo\n0.217505 0.674663 0.278032 Mo\n0.382460 0.916291 0.437598 Mo\n0.911134 0.606403 0.554388 Mo\n0.717505 0.325337 0.221968 Mo\n0.782495 0.325337 0.721968 Mo\n0.117540 0.916291 0.937598 Mo\n0.789725 0.815722 0.240107 Mo\n0.210275 0.184278 0.759893 Mo\n0.088866 0.393597 0.445612 Mo\n0.710275 0.815722 0.740107 Mo\n0.411134 0.393597 0.945612 Mo\n0.588866 0.606403 0.054388 Mo\n0.289725 0.184278 0.259893 Mo\n0.224587 0.437675 0.651950 Se\n0.724587 0.562325 0.848050 Se\n0.513241 0.037876 0.851437 Se\n0.275413 0.437675 0.151950 Se\n0.490461 0.868640 0.073178 Se\n0.732227 0.186087 0.409044 Se\n0.556081 0.372635 0.583658 Se\n0.477631 0.499348 0.636407 Se\n0.765712 0.096408 0.832457 Se\n0.943919 0.372635 0.083658 Se\n0.775413 0.562325 0.348050 Se\n0.009539 0.868640 0.573178 Se\n0.734288 0.096408 0.332457 Se\n0.486759 0.962124 0.148563 Se\n0.267773 0.813913 0.590956 Se\n0.990461 0.131360 0.426822 Se\n0.234288 0.903592 0.167543 Se\n0.977631 0.500652 0.863593 Se\n0.767773 0.186087 0.909044 Se\n0.509539 0.131360 0.926822 Se\n0.197356 0.312186 0.099031 Se\n0.056081 0.627365 0.916342 Se\n0.522369 0.500652 0.363593 Se\n0.986759 0.037876 0.351437 Se\n0.302644 0.312186 0.599031 Se\n0.802644 0.687814 0.900969 Se\n0.697356 0.687814 0.400969 Se\n0.443919 0.627365 0.416342 Se\n0.232227 0.813913 0.090956 Se\n0.013241 0.962124 0.648563 Se\n0.022369 0.499348 0.136407 Se\n0.265712 0.903592 0.667543 Se\n0.516488 0.689724 0.996519 Cl\n0.054115 0.807644 0.982248 Cl\n0.839231 0.495841 0.597017 Cl\n0.575046 0.296582 0.144836 Cl\n0.075046 0.703418 0.355164 Cl\n0.151039 0.327140 0.756004 Cl\n0.828159 0.469486 0.467258 Cl\n0.259420 0.639074 0.191137 Cl\n0.016488 0.310276 0.503481 Cl\n0.176302 0.047679 0.912526 Cl\n0.671841 0.469486 0.967258 Cl\n0.358169 0.036336 0.256346 Cl\n0.483512 0.310276 0.003481 Cl\n0.339231 0.504159 0.902983 Cl\n0.375390 0.371200 0.456936 Cl\n0.095807 0.904146 0.452500 Cl\n0.146949 0.531146 0.271639 Cl\n0.232871 0.148448 0.674971 Cl\n0.759420 0.360926 0.308863 Cl\n0.641831 0.963664 0.743654 Cl\n0.858169 0.963664 0.243654 Cl\n0.838772 0.181328 0.728823 Cl\n0.124610 0.371200 0.956936 Cl\n0.983512 0.689724 0.496519 Cl\n0.348961 0.327140 0.256004 Cl\n0.624610 0.628800 0.543064 Cl\n0.342586 0.026602 0.539345 Cl\n0.823698 0.952321 0.087474 Cl\n0.924954 0.296582 0.644836 Cl\n0.328159 0.530514 0.032742 Cl\n0.171841 0.530514 0.532742 Cl\n0.875390 0.628800 0.043064 Cl\n0.767129 0.851552 0.325029 Cl\n0.646949 0.468854 0.228361 Cl\n0.842586 0.973398 0.960655 Cl\n0.651039 0.672860 0.743996 Cl\n0.676302 0.952321 0.587474 Cl\n0.740580 0.360926 0.808863 Cl\n0.157414 0.026602 0.039345 Cl\n0.267129 0.148448 0.174971 Cl\n0.595807 0.095854 0.047500 Cl\n0.923875 0.786517 0.160953 Cl\n0.141831 0.036336 0.756346 Cl\n0.554115 0.192356 0.517752 Cl\n0.240580 0.639074 0.691137 Cl\n0.445885 0.807644 0.482248 Cl\n0.732871 0.851552 0.825029 Cl\n0.848961 0.672860 0.243996 Cl\n0.338772 0.818672 0.771177 Cl\n0.853051 0.468854 0.728361 Cl\n0.660769 0.495841 0.097017 Cl\n0.404193 0.904146 0.952500 Cl\n0.424954 0.703418 0.855164 Cl\n0.076125 0.213483 0.839047 Cl\n0.423875 0.213483 0.339047 Cl\n0.945885 0.192356 0.017752 Cl\n0.576125 0.786517 0.660953 Cl\n0.353051 0.531146 0.771639 Cl\n0.161228 0.818672 0.271177 Cl\n0.904193 0.095854 0.547500 Cl\n0.661228 0.181328 0.228823 Cl\n0.657414 0.973398 0.460655 Cl\n0.323698 0.047679 0.412526 Cl\n0.160769 0.504159 0.402983 Cl\n0.085762 0.188663 0.277336 O\n0.087408 0.853757 0.882069 O\n0.914238 0.811337 0.722664 O\n0.462574 0.318884 0.895896 O\n0.912592 0.146243 0.117931 O\n0.582250 0.319892 0.702537 O\n0.537426 0.681116 0.104104 O\n0.082250 0.680108 0.797463 O\n0.037426 0.318884 0.395896 O\n0.587408 0.146243 0.617931 O\n0.585762 0.811337 0.222664 O\n0.414238 0.188663 0.777336 O\n0.412592 0.853757 0.382069 O\n0.417750 0.680108 0.297463 O\n0.962574 0.681116 0.604104 O\n0.917750 0.319892 0.202537 O\n",
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"elements": [
"Mo",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Se",
"density": 3.061818121372383,
"density_atomic": 0.035831878949657954,
"volume": 3572.2380112925075,
"volume_molar": 16.806656353301523,
"formula_full": "Mo16 Se32 Cl64 O16",
"formula_reduced": "MoSe2Cl4O",
"formula_anonymous": "ABC2D4",
"energy": -613.97249556,
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"updated_at": "2021-11-28T01:36:18.139000Z",
"spacegroup": 14
},
{
"id": "mp-1214500",
"created_at": "2022-09-04T14:40:12.140879Z",
"structure_string": "Cs16 Re24 Se32 I24\n1.0\n-9.958843 0.000000 2.913128\n0.004739 0.000000 -11.996124\n0.000000 -29.899108 0.000000\nCs Re Se I\n16 24 32 24\ndirect\n0.334302 0.833283 0.770128 Cs\n0.665698 0.166717 0.229872 Cs\n0.665698 0.666717 0.270128 Cs\n0.334302 0.333283 0.729872 Cs\n0.727716 0.933509 0.456240 Cs\n0.272284 0.066491 0.543760 Cs\n0.272284 0.566491 0.956240 Cs\n0.727716 0.433509 0.043760 Cs\n0.745422 0.432754 0.457201 Cs\n0.254578 0.567246 0.542799 Cs\n0.254578 0.067246 0.957201 Cs\n0.745422 0.932754 0.042799 Cs\n0.837751 0.710762 0.636972 Cs\n0.162249 0.289238 0.363028 Cs\n0.162249 0.789238 0.136972 Cs\n0.837751 0.210762 0.863028 Cs\n0.930662 0.622882 0.847538 Re\n0.069338 0.377118 0.152462 Re\n0.069338 0.877118 0.347538 Re\n0.930662 0.122882 0.652462 Re\n0.696381 0.788184 0.889037 Re\n0.303619 0.211816 0.110963 Re\n0.303619 0.711816 0.389037 Re\n0.696381 0.288184 0.610963 Re\n0.933940 0.844969 0.848703 Re\n0.066060 0.155031 0.151297 Re\n0.066060 0.655031 0.348703 Re\n0.933940 0.344969 0.651297 Re\n0.693396 0.565797 0.887651 Re\n0.306604 0.434203 0.112349 Re\n0.306604 0.934203 0.387651 Re\n0.693396 0.065797 0.612349 Re\n0.898632 0.723644 0.924214 Re\n0.101368 0.276356 0.075786 Re\n0.101368 0.776356 0.424214 Re\n0.898632 0.223644 0.575786 Re\n0.726812 0.687051 0.812508 Re\n0.273188 0.312949 0.187492 Re\n0.273188 0.812949 0.312508 Re\n0.726812 0.187051 0.687492 Re\n0.875843 0.722402 0.383395 Se\n0.124157 0.277598 0.616605 Se\n0.124157 0.777598 0.883395 Se\n0.875843 0.222402 0.116605 Se\n0.666770 0.667625 0.960922 Se\n0.333230 0.332375 0.039078 Se\n0.333230 0.832375 0.460922 Se\n0.666770 0.167625 0.539078 Se\n0.734630 0.900887 0.815434 Se\n0.265370 0.099113 0.184566 Se\n0.265370 0.599113 0.315434 Se\n0.734630 0.400887 0.684566 Se\n0.729135 0.975972 0.686900 Se\n0.270865 0.024028 0.313100 Se\n0.270865 0.524028 0.186900 Se\n0.729135 0.475972 0.813100 Se\n0.892367 0.509955 0.921257 Se\n0.107633 0.490045 0.078743 Se\n0.107633 0.990045 0.421257 Se\n0.892367 0.009955 0.578743 Se\n0.957163 0.741953 0.775654 Se\n0.042837 0.258047 0.224346 Se\n0.042837 0.758047 0.275654 Se\n0.957163 0.241953 0.724346 Se\n0.502931 0.633648 0.853743 Se\n0.497069 0.366352 0.146257 Se\n0.497069 0.866352 0.353743 Se\n0.502931 0.133648 0.646257 Se\n0.897846 0.936230 0.923241 Se\n0.102154 0.063770 0.076759 Se\n0.102154 0.563770 0.423241 Se\n0.897846 0.436230 0.576759 Se\n0.111903 0.996781 0.678911 I\n0.888097 0.003219 0.321089 I\n0.888097 0.503219 0.178911 I\n0.111903 0.496781 0.821089 I\n0.577300 0.653264 0.731051 I\n0.422700 0.346736 0.268949 I\n0.422700 0.846736 0.231051 I\n0.577300 0.153264 0.768949 I\n0.517323 0.851032 0.584292 I\n0.482677 0.148968 0.415708 I\n0.482677 0.648968 0.084292 I\n0.517323 0.351032 0.915708 I\n0.875981 0.941801 0.175257 I\n0.124019 0.058199 0.824743 I\n0.124019 0.558199 0.675257 I\n0.875981 0.441801 0.324743 I\n0.973006 0.748024 0.509329 I\n0.026994 0.251976 0.490671 I\n0.026994 0.751976 0.009329 I\n0.973006 0.248024 0.990671 I\n0.526537 0.918315 0.922307 I\n0.473463 0.081685 0.077693 I\n0.473463 0.581685 0.422307 I\n0.526537 0.418315 0.577693 I\n",
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"elements": [
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"density": 5.657261185343303,
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"formula_full": "Cs16 Re24 Se32 I24",
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"spacegroup": 14
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{
"id": "mp-1201907",
"created_at": "2022-09-04T14:44:30.136032Z",
"structure_string": "Ba20 Hg103\n1.0\n0.000000 12.132016 12.132016\n12.132016 0.000000 12.132016\n12.132016 12.132016 0.000000\nBa Hg\n20 103\ndirect\n0.595249 0.595249 0.214253 Ba\n0.595249 0.214253 0.595249 Ba\n0.214253 0.595249 0.595249 Ba\n0.595249 0.595249 0.595249 Ba\n0.841811 0.841811 0.474568 Ba\n0.841811 0.474568 0.841811 Ba\n0.474568 0.841811 0.841811 Ba\n0.841811 0.841811 0.841811 Ba\n0.183480 0.183480 0.816520 Ba\n0.816520 0.183480 0.816520 Ba\n0.183480 0.816520 0.816520 Ba\n0.816520 0.816520 0.183480 Ba\n0.183480 0.816520 0.183480 Ba\n0.816520 0.183480 0.183480 Ba\n0.055107 0.055107 0.444893 Ba\n0.444893 0.055107 0.444893 Ba\n0.055107 0.444893 0.444893 Ba\n0.444893 0.444893 0.055107 Ba\n0.055107 0.444893 0.055107 Ba\n0.444893 0.055107 0.055107 Ba\n0.420134 0.826082 0.106510 Hg\n0.647274 0.420134 0.106510 Hg\n0.826082 0.647274 0.106510 Hg\n0.647274 0.826082 0.106510 Hg\n0.826082 0.420134 0.106510 Hg\n0.420134 0.647274 0.106510 Hg\n0.647274 0.106510 0.826082 Hg\n0.826082 0.106510 0.420134 Hg\n0.420134 0.106510 0.647274 Hg\n0.420134 0.106510 0.826082 Hg\n0.647274 0.106510 0.420134 Hg\n0.826082 0.106510 0.647274 Hg\n0.106510 0.647274 0.420134 Hg\n0.106510 0.826082 0.647274 Hg\n0.106510 0.420134 0.826082 Hg\n0.106510 0.420134 0.647274 Hg\n0.106510 0.647274 0.826082 Hg\n0.106510 0.826082 0.420134 Hg\n0.826082 0.420134 0.647274 Hg\n0.420134 0.647274 0.826082 Hg\n0.647274 0.826082 0.420134 Hg\n0.826082 0.647274 0.420134 Hg\n0.420134 0.826082 0.647274 Hg\n0.647274 0.420134 0.826082 Hg\n0.618616 0.795073 0.967695 Hg\n0.618616 0.618616 0.967695 Hg\n0.795073 0.618616 0.967695 Hg\n0.618616 0.967695 0.795073 Hg\n0.795073 0.967695 0.618616 Hg\n0.618616 0.967695 0.618616 Hg\n0.967695 0.618616 0.618616 Hg\n0.967695 0.795073 0.618616 Hg\n0.967695 0.618616 0.795073 Hg\n0.795073 0.618616 0.618616 Hg\n0.618616 0.618616 0.795073 Hg\n0.618616 0.795073 0.618616 Hg\n0.992593 0.301507 0.713307 Hg\n0.992593 0.992593 0.713307 Hg\n0.301507 0.992593 0.713307 Hg\n0.992593 0.713307 0.301507 Hg\n0.301507 0.713307 0.992593 Hg\n0.992593 0.713307 0.992593 Hg\n0.713307 0.992593 0.992593 Hg\n0.713307 0.301507 0.992593 Hg\n0.713307 0.992593 0.301507 Hg\n0.301507 0.992593 0.992593 Hg\n0.992593 0.992593 0.301507 Hg\n0.992593 0.301507 0.992593 Hg\n0.455307 0.819845 0.269540 Hg\n0.455307 0.455307 0.269540 Hg\n0.819845 0.455307 0.269540 Hg\n0.455307 0.269540 0.819845 Hg\n0.819845 0.269540 0.455307 Hg\n0.455307 0.269540 0.455307 Hg\n0.269540 0.455307 0.455307 Hg\n0.269540 0.819845 0.455307 Hg\n0.269540 0.455307 0.819845 Hg\n0.819845 0.455307 0.455307 Hg\n0.455307 0.455307 0.819845 Hg\n0.455307 0.819845 0.455307 Hg\n0.201132 0.201132 0.396604 Hg\n0.201132 0.396604 0.201132 Hg\n0.396604 0.201132 0.201132 Hg\n0.201132 0.201132 0.201132 Hg\n0.326482 0.326482 0.020555 Hg\n0.326482 0.020555 0.326482 Hg\n0.020555 0.326482 0.326482 Hg\n0.326482 0.326482 0.326482 Hg\n0.454250 0.454250 0.637250 Hg\n0.454250 0.637250 0.454250 Hg\n0.637250 0.454250 0.454250 Hg\n0.454250 0.454250 0.454250 Hg\n0.048648 0.048648 0.854055 Hg\n0.048648 0.854055 0.048648 Hg\n0.854055 0.048648 0.048648 Hg\n0.048648 0.048648 0.048648 Hg\n0.926566 0.926566 0.220302 Hg\n0.926566 0.220302 0.926566 Hg\n0.220302 0.926566 0.926566 Hg\n0.926566 0.926566 0.926566 Hg\n0.241220 0.956760 0.560801 Hg\n0.241220 0.241220 0.560801 Hg\n0.956760 0.241220 0.560801 Hg\n0.241220 0.560801 0.956760 Hg\n0.956760 0.560801 0.241220 Hg\n0.241220 0.560801 0.241220 Hg\n0.560801 0.241220 0.241220 Hg\n0.560801 0.956760 0.241220 Hg\n0.560801 0.241220 0.956760 Hg\n0.956760 0.241220 0.241220 Hg\n0.241220 0.241220 0.956760 Hg\n0.241220 0.956760 0.241220 Hg\n0.323367 0.323367 0.676633 Hg\n0.676633 0.323367 0.676633 Hg\n0.323367 0.676633 0.676633 Hg\n0.676633 0.676633 0.323367 Hg\n0.323367 0.676633 0.323367 Hg\n0.676633 0.323367 0.323367 Hg\n0.750000 0.750000 0.750000 Hg\n0.123640 0.123640 0.629081 Hg\n0.123640 0.629081 0.123640 Hg\n0.629081 0.123640 0.123640 Hg\n0.123640 0.123640 0.123640 Hg\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:43:14.951030Z",
"structure_string": "K20 Ta20 Te60\n1.0\n14.268809 0.000000 0.000000\n0.000000 7.986365 0.000000\n0.000000 0.041237 31.328589\nK Ta Te\n20 20 60\ndirect\n0.948194 0.281415 0.549559 K\n0.051806 0.718585 0.450441 K\n0.551806 0.281415 0.049559 K\n0.910312 0.236628 0.141202 K\n0.965316 0.224255 0.351505 K\n0.892340 0.211699 0.750277 K\n0.448194 0.718585 0.950441 K\n0.392340 0.788301 0.749723 K\n0.880606 0.227011 0.949257 K\n0.119394 0.772989 0.050743 K\n0.410312 0.763372 0.358798 K\n0.534684 0.224255 0.851505 K\n0.034684 0.775745 0.648495 K\n0.089688 0.763372 0.858798 K\n0.380606 0.772989 0.550743 K\n0.619394 0.227011 0.449257 K\n0.107660 0.788301 0.249723 K\n0.589688 0.236628 0.641202 K\n0.465316 0.775745 0.148495 K\n0.607660 0.211699 0.250277 K\n0.817116 0.775279 0.195129 Ta\n0.256820 0.313622 0.103671 Ta\n0.757903 0.766362 0.091251 Ta\n0.243180 0.313622 0.603671 Ta\n0.756820 0.686378 0.396329 Ta\n0.786285 0.650436 0.298214 Ta\n0.713715 0.650436 0.798214 Ta\n0.317116 0.224721 0.304871 Ta\n0.746698 0.719828 0.491850 Ta\n0.242097 0.233638 0.908749 Ta\n0.246698 0.280172 0.008150 Ta\n0.743180 0.686378 0.896329 Ta\n0.742097 0.766362 0.591251 Ta\n0.213715 0.349564 0.701786 Ta\n0.286285 0.349564 0.201786 Ta\n0.182884 0.224721 0.804871 Ta\n0.257903 0.233638 0.408749 Ta\n0.253302 0.280172 0.508150 Ta\n0.682884 0.775279 0.695129 Ta\n0.753302 0.719828 0.991850 Ta\n0.216174 0.542061 0.946081 Te\n0.621594 0.477189 0.736270 Te\n0.088916 0.320699 0.059362 Te\n0.690725 0.525511 0.153092 Te\n0.430739 0.263526 0.149917 Te\n0.197972 0.002097 0.348372 Te\n0.861872 0.679143 0.736349 Te\n0.283826 0.542061 0.446081 Te\n0.845576 0.865877 0.832654 Te\n0.268358 0.614978 0.654790 Te\n0.634800 0.983476 0.755977 Te\n0.825961 0.961543 0.439119 Te\n0.911084 0.679301 0.940638 Te\n0.121861 0.067283 0.962410 Te\n0.602802 0.838616 0.044972 Te\n0.716174 0.457939 0.553919 Te\n0.397198 0.161384 0.955028 Te\n0.154424 0.134123 0.167346 Te\n0.802028 0.997903 0.651628 Te\n0.768358 0.385022 0.845210 Te\n0.134800 0.016524 0.744023 Te\n0.378406 0.522811 0.263730 Te\n0.731642 0.385022 0.345210 Te\n0.069261 0.263526 0.649917 Te\n0.638128 0.679143 0.236349 Te\n0.174039 0.038457 0.560881 Te\n0.325961 0.038457 0.060881 Te\n0.878139 0.932717 0.037590 Te\n0.411084 0.320699 0.559362 Te\n0.878406 0.477189 0.236270 Te\n0.102802 0.161384 0.455028 Te\n0.552877 0.750882 0.635715 Te\n0.302028 0.002097 0.848372 Te\n0.052877 0.249118 0.864285 Te\n0.121594 0.522811 0.763730 Te\n0.138128 0.320857 0.263651 Te\n0.345576 0.134123 0.667346 Te\n0.930739 0.736474 0.350083 Te\n0.865200 0.983476 0.255977 Te\n0.697972 0.997903 0.151628 Te\n0.621861 0.932717 0.537590 Te\n0.309275 0.474489 0.846908 Te\n0.231642 0.614978 0.154790 Te\n0.378139 0.067283 0.462410 Te\n0.342611 0.541399 0.047988 Te\n0.361872 0.320857 0.763651 Te\n0.365200 0.016524 0.244023 Te\n0.674039 0.961543 0.939119 Te\n0.447123 0.249118 0.364285 Te\n0.842611 0.458601 0.452012 Te\n0.157389 0.541399 0.547988 Te\n0.588916 0.679301 0.440638 Te\n0.657389 0.458601 0.952012 Te\n0.783826 0.457939 0.053919 Te\n0.809275 0.525511 0.653092 Te\n0.947123 0.750882 0.135715 Te\n0.897198 0.838616 0.544972 Te\n0.569261 0.736474 0.850083 Te\n0.190725 0.474489 0.346908 Te\n0.654424 0.865877 0.332654 Te\n",
"nsites": 100,
"nelements": 3,
"elements": [
"K",
"Ta",
"Te"
],
"chemical_system": "K-Ta-Te",
"density": 5.607998538235741,
"density_atomic": 0.028010591848488458,
"volume": 3570.0780812097096,
"volume_molar": 21.49951272923558,
"formula_full": "K20 Ta20 Te60",
"formula_reduced": "KTaTe3",
"formula_anonymous": "ABC3",
"energy": -530.48983437,
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"band_gap": 0.4565999999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.179000Z",
"spacegroup": 14
},
{
"id": "mp-650996",
"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 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"elements": [
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"formula_full": "Ru28 C80 S8 O80",
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"updated_at": "2021-11-28T01:36:42.894000Z",
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},
{
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"formula_full": "Sb16 P16 C16 Cl48 O48",
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"updated_at": "2021-11-28T01:36:07.837000Z",
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},
{
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],
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},
{
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0.720204 C\n0.685980 0.652116 0.452011 C\n0.314020 0.347884 0.547989 C\n0.659354 0.266579 0.478345 C\n0.341008 0.388875 0.017431 C\n0.239113 0.790700 0.297733 C\n0.973762 0.729591 0.405662 C\n0.473762 0.770409 0.094338 C\n0.198919 0.091884 0.356980 C\n0.479155 0.573924 0.345629 C\n0.854501 0.321266 0.220204 C\n0.592297 0.185606 0.629488 C\n0.180142 0.801964 0.872938 C\n0.215440 0.757170 0.615385 C\n0.297634 0.872506 0.139401 C\n0.702366 0.127494 0.860599 C\n0.123863 0.491569 0.539436 C\n0.352738 0.006869 0.509862 C\n0.739113 0.709300 0.202267 C\n0.354501 0.178734 0.279796 C\n0.202366 0.372506 0.639401 C\n0.260887 0.290700 0.797733 C\n0.840646 0.766579 0.978345 C\n0.346780 0.715699 0.751963 C\n0.658992 0.611125 0.982569 C\n0.841008 0.111125 0.482569 C\n0.801081 0.908116 0.643020 C\n0.680142 0.698036 0.627062 C\n0.526238 0.229591 0.905662 C\n0.411294 0.869560 0.606152 C\n0.814020 0.152116 0.952011 C\n0.520845 0.426076 0.654371 C\n0.437508 0.760576 0.260102 C\n0.715440 0.742830 0.884615 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{
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{
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{
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"created_at": "2022-09-04T14:46:08.776900Z",
"structure_string": "K24 Pd4 Se80\n1.0\n12.801822 0.000000 0.000000\n0.000000 14.274384 0.000000\n0.000000 0.000000 19.447073\nK Pd Se\n24 4 80\ndirect\n0.000000 0.987422 0.750000 K\n0.000000 0.012578 0.250000 K\n0.500000 0.487422 0.750000 K\n0.500000 0.804247 0.750000 K\n0.353165 0.206275 0.998987 K\n0.000000 0.695753 0.250000 K\n0.000000 0.304247 0.750000 K\n0.000000 0.000000 0.000000 K\n0.146835 0.706275 0.998987 K\n0.500000 0.512578 0.250000 K\n0.500000 0.500000 0.000000 K\n0.853165 0.293725 0.001013 K\n0.500000 0.165115 0.750000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.834885 0.250000 K\n0.500000 0.500000 0.500000 K\n0.146835 0.293725 0.498987 K\n0.646835 0.793725 0.001013 K\n0.000000 0.334885 0.250000 K\n0.000000 0.665115 0.750000 K\n0.646835 0.206275 0.501013 K\n0.853165 0.706275 0.501013 K\n0.500000 0.195753 0.250000 K\n0.353165 0.793725 0.498987 K\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.255193 0.950556 0.877821 Se\n0.189593 0.487205 0.160636 Se\n0.256887 0.368890 0.709601 Se\n0.612938 0.694991 0.604174 Se\n0.561741 0.650362 0.873914 Se\n0.244807 0.450556 0.877821 Se\n0.342352 0.728684 0.126816 Se\n0.887062 0.194991 0.604174 Se\n0.938259 0.150362 0.873914 Se\n0.244807 0.549444 0.377821 Se\n0.689593 0.012795 0.839364 Se\n0.986423 0.484431 0.873674 Se\n0.483636 0.327704 0.878600 Se\n0.983636 0.827704 0.621400 Se\n0.013577 0.484431 0.626326 Se\n0.755193 0.549444 0.122179 Se\n0.191062 0.530440 0.493287 Se\n0.310407 0.012795 0.660636 Se\n0.810407 0.487205 0.339364 Se\n0.189593 0.512795 0.660636 Se\n0.691062 0.030440 0.006713 Se\n0.755193 0.450556 0.622179 Se\n0.310407 0.987205 0.160636 Se\n0.387062 0.694991 0.895826 Se\n0.808938 0.469560 0.506713 Se\n0.513577 0.984431 0.873674 Se\n0.255193 0.049444 0.377821 Se\n0.438259 0.650362 0.626086 Se\n0.808938 0.530440 0.006713 Se\n0.516364 0.327704 0.621400 Se\n0.191062 0.469560 0.993287 Se\n0.728083 0.394196 0.173248 Se\n0.228083 0.105804 0.826752 Se\n0.438259 0.349638 0.126086 Se\n0.486423 0.015569 0.126326 Se\n0.771917 0.105804 0.673248 Se\n0.243113 0.131110 0.209601 Se\n0.728083 0.605804 0.673248 Se\n0.342352 0.271316 0.626816 Se\n0.271917 0.605804 0.826752 Se\n0.486423 0.984431 0.626326 Se\n0.842352 0.228684 0.373184 Se\n0.016364 0.172296 0.378600 Se\n0.689593 0.987205 0.339364 Se\n0.986423 0.515569 0.373674 Se\n0.061741 0.849638 0.126086 Se\n0.756887 0.131110 0.290399 Se\n0.016364 0.827704 0.878600 Se\n0.744807 0.049444 0.122179 Se\n0.691062 0.969560 0.506713 Se\n0.657648 0.728684 0.373184 Se\n0.157648 0.771316 0.626816 Se\n0.112938 0.805009 0.395826 Se\n0.013577 0.515569 0.126326 Se\n0.271917 0.394196 0.326752 Se\n0.938259 0.849638 0.373914 Se\n0.308938 0.030440 0.493287 Se\n0.810407 0.512795 0.839364 Se\n0.061741 0.150362 0.626086 Se\n0.771917 0.894196 0.173248 Se\n0.228083 0.894196 0.326752 Se\n0.112938 0.194991 0.895826 Se\n0.983636 0.172296 0.121400 Se\n0.744807 0.950556 0.622179 Se\n0.756887 0.868890 0.790399 Se\n0.887062 0.805009 0.104174 Se\n0.612938 0.305009 0.104174 Se\n0.561741 0.349638 0.373914 Se\n0.657648 0.271316 0.873184 Se\n0.243113 0.868890 0.709601 Se\n0.842352 0.771316 0.873184 Se\n0.513577 0.015569 0.373674 Se\n0.483636 0.672296 0.378600 Se\n0.516364 0.672296 0.121400 Se\n0.157648 0.228684 0.126816 Se\n0.256887 0.631110 0.209601 Se\n0.308938 0.969560 0.993287 Se\n0.743113 0.631110 0.290399 Se\n0.743113 0.368890 0.790399 Se\n0.387062 0.305009 0.395826 Se\n",
"nsites": 108,
"nelements": 3,
"elements": [
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"Pd",
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],
"chemical_system": "K-Pd-Se",
"density": 3.5890075021210035,
"density_atomic": 0.030390675336430525,
"volume": 3553.7216203463586,
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"formula_full": "K24 Pd4 Se80",
"formula_reduced": "K6PdSe20",
"formula_anonymous": "AB6C20",
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"total_magnetization": 0.0236552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.560000Z",
"spacegroup": 60
},
{
"id": "mp-680343",
"created_at": "2022-09-04T14:40:17.327742Z",
"structure_string": "Ta84 Te52\n1.0\n19.571244 -0.000147 0.000936\n-9.785750 16.948983 0.004163\n0.000507 0.002832 10.700234\nTa Te\n84 52\ndirect\n0.287234 0.428243 0.677389 Ta\n0.714550 0.285322 0.718096 Ta\n0.500008 0.000049 0.396825 Ta\n0.712675 0.571662 0.677262 Ta\n0.425231 0.574499 0.552565 Ta\n0.731594 0.731648 0.599455 Ta\n0.852181 0.852209 0.801983 Ta\n0.666625 0.333296 0.491502 Ta\n0.145635 0.854464 0.759515 Ta\n0.291128 0.145606 0.759498 Ta\n0.287302 0.858981 0.677323 Ta\n0.330270 0.917162 0.421424 Ta\n0.854420 0.708827 0.759504 Ta\n0.586880 0.917161 0.421442 Ta\n0.428233 0.140990 0.677338 Ta\n0.500539 0.250296 0.466912 Ta\n0.250351 0.749694 0.466905 Ta\n0.163541 0.836564 0.493739 Ta\n0.330184 0.413122 0.421475 Ta\n0.586814 0.669766 0.421474 Ta\n0.141012 0.428244 0.677363 Ta\n0.850719 0.425255 0.552590 Ta\n0.326891 0.163492 0.493682 Ta\n0.000108 0.499976 0.396823 Ta\n0.574624 0.149307 0.552624 Ta\n0.427934 0.000025 0.637412 Ta\n0.082971 0.413138 0.421420 Ta\n0.836603 0.163501 0.493666 Ta\n0.499340 0.749680 0.466982 Ta\n0.147850 0.000063 0.801942 Ta\n0.731663 0.000080 0.599528 Ta\n0.285367 0.570724 0.718068 Ta\n0.285371 0.714517 0.718066 Ta\n0.000056 0.852226 0.801993 Ta\n0.854486 0.145607 0.759508 Ta\n0.083094 0.166176 0.568543 Ta\n0.916993 0.083119 0.568610 Ta\n0.082989 0.669796 0.421395 Ta\n0.712734 0.140993 0.677358 Ta\n0.413129 0.082938 0.421456 Ta\n0.145591 0.291143 0.759511 Ta\n0.749677 0.499363 0.467017 Ta\n0.000096 0.000144 0.677336 Ta\n0.708806 0.854433 0.759506 Ta\n0.572061 0.000025 0.637400 Ta\n0.000082 0.268372 0.599629 Ta\n0.413061 0.330239 0.421513 Ta\n0.571967 0.572009 0.637361 Ta\n0.083113 0.916992 0.568720 Ta\n0.149268 0.574523 0.552580 Ta\n0.000063 0.427906 0.637442 Ta\n0.428206 0.287243 0.677379 Ta\n0.268250 0.268309 0.599668 Ta\n0.425355 0.850758 0.552563 Ta\n0.163478 0.326919 0.493666 Ta\n0.852227 0.000069 0.801950 Ta\n0.250298 0.500572 0.466852 Ta\n0.917196 0.586893 0.421454 Ta\n0.268390 0.000052 0.599550 Ta\n0.574512 0.425228 0.552588 Ta\n0.499866 0.499939 0.396841 Ta\n0.000064 0.572042 0.637360 Ta\n0.833877 0.916986 0.568752 Ta\n0.669806 0.082947 0.421442 Ta\n0.859042 0.287264 0.677377 Ta\n0.916968 0.833904 0.568792 Ta\n0.571651 0.858966 0.677263 Ta\n0.836523 0.673035 0.493809 Ta\n0.000105 0.731634 0.599443 Ta\n0.917198 0.330260 0.421458 Ta\n0.000052 0.147846 0.801908 Ta\n0.147820 0.147851 0.801889 Ta\n0.429113 0.714495 0.718041 Ta\n0.570731 0.285338 0.718084 Ta\n0.333311 0.666621 0.491577 Ta\n0.166155 0.083120 0.568580 Ta\n0.858995 0.571670 0.677242 Ta\n0.571625 0.712683 0.677261 Ta\n0.669714 0.586876 0.421499 Ta\n0.427850 0.427893 0.637453 Ta\n0.749729 0.250306 0.466888 Ta\n0.673009 0.836536 0.493812 Ta\n0.714518 0.429103 0.718067 Ta\n0.141051 0.712696 0.677294 Ta\n0.999961 0.328204 0.840506 Te\n0.205393 0.602771 0.307197 Te\n0.220351 0.440698 0.908617 Te\n0.671809 0.999914 0.840468 Te\n0.801587 0.603101 0.254843 Te\n0.396975 0.198500 0.254788 Te\n0.111339 0.888586 0.000743 Te\n0.999950 0.671886 0.840460 Te\n0.557676 0.442440 0.809817 Te\n0.198491 0.397005 0.254773 Te\n0.328129 0.999914 0.840476 Te\n0.801422 0.801417 0.369623 Te\n0.999970 0.801400 0.369631 Te\n0.440706 0.220334 0.908600 Te\n0.999992 0.198632 0.369618 Te\n0.794711 0.397425 0.307188 Te\n0.220323 0.779591 0.908613 Te\n0.397328 0.794641 0.307208 Te\n0.000053 0.400790 0.196698 Te\n0.400729 0.400773 0.196827 Te\n0.400736 0.000016 0.196743 Te\n0.801575 0.198523 0.254780 Te\n0.328279 0.328265 0.840450 Te\n0.671903 0.671887 0.840390 Te\n0.666645 0.333315 0.939080 Te\n0.603054 0.801585 0.254845 Te\n0.333319 0.666636 0.939001 Te\n0.888596 0.777213 0.000737 Te\n0.599308 0.599351 0.196877 Te\n0.198515 0.801571 0.254800 Te\n0.559252 0.779576 0.908577 Te\n0.442428 0.557691 0.809830 Te\n0.397374 0.602765 0.307193 Te\n0.999930 0.999897 0.422289 Te\n0.801374 0.999947 0.369634 Te\n0.602671 0.205318 0.307181 Te\n0.999955 0.999917 0.933926 Te\n0.779596 0.559249 0.908564 Te\n0.779602 0.220309 0.908615 Te\n0.000082 0.599355 0.196751 Te\n0.602723 0.397452 0.307166 Te\n0.884702 0.442394 0.809840 Te\n0.599314 0.000041 0.196748 Te\n0.222666 0.111305 0.000739 Te\n0.777235 0.888588 0.000706 Te\n0.557643 0.115281 0.809873 Te\n0.115328 0.557686 0.809889 Te\n0.198590 0.999968 0.369624 Te\n0.888607 0.111314 0.000768 Te\n0.442343 0.884655 0.809867 Te\n0.111319 0.222652 0.000741 Te\n0.198640 0.198632 0.369608 Te\n",
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"elements": [
"Ta",
"Te"
],
"chemical_system": "Ta-Te",
"density": 10.21516337161439,
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"volume": 3549.3876594441504,
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"formula_full": "Ta84 Te52",
"formula_reduced": "Ta21Te13",
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"energy": -1215.73681098,
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"total_magnetization": 8.86e-05,
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"updated_at": "2021-11-28T01:35:03.117000Z",
"spacegroup": 183
}
]
}