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{
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"results": [
{
"id": "mp-1073493",
"created_at": "2022-09-04T14:39:06.717315Z",
"structure_string": "Mg8 Si16\n1.0\n6.223385 0.000000 0.000000\n-0.090206 6.861777 0.000000\n-0.271809 -0.050732 10.259640\nMg Si\n8 16\ndirect\n0.681324 0.891020 0.130395 Mg\n0.434025 0.130884 0.625854 Mg\n0.725386 0.453633 0.353299 Mg\n0.112601 0.327484 0.897888 Mg\n0.266542 0.529308 0.406677 Mg\n0.628341 0.444791 0.863494 Mg\n0.184676 0.976449 0.116027 Mg\n0.942573 0.242700 0.608828 Mg\n0.905397 0.273576 0.134911 Si\n0.621341 0.511754 0.604986 Si\n0.944156 0.819446 0.357345 Si\n0.299645 0.731162 0.883567 Si\n0.038746 0.161485 0.347556 Si\n0.439334 0.071519 0.904950 Si\n0.018699 0.609823 0.166962 Si\n0.761820 0.838695 0.637141 Si\n0.560590 0.841066 0.416319 Si\n0.927908 0.723465 0.935048 Si\n0.520425 0.271362 0.111245 Si\n0.256901 0.533404 0.677661 Si\n0.390784 0.600259 0.109169 Si\n0.132873 0.837826 0.575817 Si\n0.425702 0.153441 0.328019 Si\n0.799842 0.025288 0.837592 Si\n",
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{
"id": "mp-14568",
"created_at": "2022-09-04T14:39:06.300247Z",
"structure_string": "Ba2 Mg2 F8\n1.0\n2.082583 -7.433187 0.000000\n2.082583 7.433187 0.000000\n0.000000 0.000000 5.934655\nBa Mg F\n2 2 8\ndirect\n0.650355 0.349645 0.147771 Ba\n0.349645 0.650355 0.647771 Ba\n0.916154 0.083846 0.189949 Mg\n0.083846 0.916154 0.689949 Mg\n0.421630 0.578370 0.203878 F\n0.578370 0.421630 0.703878 F\n0.804257 0.195743 0.379477 F\n0.195743 0.804257 0.879477 F\n0.027268 0.972732 0.006203 F\n0.972732 0.027268 0.506203 F\n0.162253 0.837747 0.422202 F\n0.837747 0.162253 0.922202 F\n",
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],
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"formula_full": "Ba2 Mg2 F8",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:25.208000Z",
"spacegroup": 36
},
{
"id": "mp-570146",
"created_at": "2022-09-04T14:39:06.485575Z",
"structure_string": "Zn2 Si8 As4 H72 C24\n1.0\n9.997024 0.000000 0.000000\n-3.015175 10.643460 0.000000\n-3.289754 -1.561406 12.217226\nZn Si As H C\n2 8 4 72 24\ndirect\n0.982554 0.113566 0.404561 Zn\n0.017446 0.886434 0.595439 Zn\n0.139264 0.829265 0.348792 Si\n0.860736 0.170735 0.651208 Si\n0.736828 0.176837 0.162204 Si\n0.730802 0.695495 0.300483 Si\n0.855608 0.693756 0.786258 Si\n0.263172 0.823163 0.837796 Si\n0.269198 0.304505 0.699517 Si\n0.144392 0.306244 0.213742 Si\n0.955150 0.285641 0.299094 As\n0.044850 0.714359 0.700906 As\n0.935671 0.873308 0.389723 As\n0.064329 0.126692 0.610277 As\n0.332866 0.445704 0.376806 H\n0.849258 0.527037 0.355803 H\n0.571578 0.756841 0.404311 H\n0.676772 0.374189 0.106058 H\n0.151811 0.526964 0.172343 H\n0.038702 0.710710 0.158489 H\n0.095064 0.598561 0.372581 H\n0.672246 0.715416 0.616370 H\n0.447048 0.180239 0.722871 H\n0.233595 0.455079 0.088323 H\n0.587476 0.628562 0.707097 H\n0.182673 0.695256 0.499935 H\n0.428422 0.243159 0.595689 H\n0.202511 0.369003 0.866014 H\n0.220433 0.033428 0.860545 H\n0.606691 0.590140 0.110635 H\n0.292791 0.250888 0.891618 H\n0.080568 0.876641 0.153585 H\n0.717136 0.318646 0.594903 H\n0.041791 0.414609 0.057346 H\n0.532541 0.343052 0.719889 H\n0.797489 0.630997 0.133986 H\n0.198843 0.952437 0.974843 H\n0.767605 0.565367 0.455637 H\n0.552952 0.819761 0.277129 H\n0.396587 0.960523 0.395975 H\n0.801157 0.047563 0.025157 H\n0.467459 0.656948 0.280111 H\n0.150742 0.472963 0.644197 H\n0.487803 0.081111 0.181337 H\n0.719089 0.941187 0.628622 H\n0.948693 0.866810 0.945270 H\n0.423098 0.757285 0.995984 H\n0.316315 0.996169 0.498239 H\n0.904936 0.401439 0.627419 H\n0.584975 0.212662 0.284007 H\n0.232395 0.434633 0.544363 H\n0.683685 0.003831 0.501761 H\n0.779567 0.966572 0.139455 H\n0.378129 0.934742 0.702172 H\n0.624320 0.974511 0.036286 H\n0.237825 0.680738 0.984294 H\n0.323228 0.625811 0.893942 H\n0.848189 0.473036 0.827657 H\n0.659007 0.468948 0.330686 H\n0.621871 0.065258 0.297828 H\n0.576902 0.242715 0.004016 H\n0.860316 0.919045 0.824315 H\n0.512197 0.918889 0.818663 H\n0.817327 0.304744 0.500065 H\n0.222018 0.803976 0.184558 H\n0.958209 0.585391 0.942654 H\n0.766405 0.544921 0.911677 H\n0.777982 0.196024 0.815442 H\n0.282864 0.681354 0.405097 H\n0.051307 0.133190 0.054730 H\n0.139684 0.080955 0.175685 H\n0.340993 0.531052 0.669314 H\n0.667134 0.554296 0.623194 H\n0.919432 0.123359 0.846415 H\n0.280911 0.058813 0.371378 H\n0.393309 0.409860 0.889365 H\n0.375680 0.025489 0.963714 H\n0.412524 0.371438 0.292903 H\n0.762175 0.319262 0.015706 H\n0.756323 0.818451 0.897606 H\n0.603413 0.039477 0.604025 H\n0.961298 0.289290 0.841511 H\n0.415025 0.787338 0.715993 H\n0.327754 0.284584 0.383630 H\n0.707209 0.749112 0.108382 H\n0.243677 0.181549 0.102394 H\n0.856083 0.838221 0.871433 C\n0.116542 0.802680 0.196979 C\n0.320187 0.356743 0.327768 C\n0.594833 0.130089 0.238518 C\n0.297434 0.975027 0.409598 C\n0.405167 0.869911 0.761482 C\n0.142477 0.438101 0.124751 C\n0.702566 0.024973 0.590402 C\n0.143917 0.161779 0.128567 C\n0.754110 0.551596 0.367203 C\n0.177644 0.687950 0.412631 C\n0.290370 0.335649 0.850599 C\n0.264012 0.972252 0.916844 C\n0.679813 0.643257 0.672232 C\n0.434334 0.263586 0.682257 C\n0.709630 0.664351 0.149401 C\n0.316361 0.711275 0.937226 C\n0.857523 0.561899 0.875249 C\n0.565666 0.736414 0.317743 C\n0.245890 0.448404 0.632797 C\n0.822356 0.312050 0.587369 C\n0.683639 0.288725 0.062774 C\n0.735988 0.027748 0.083156 C\n0.883458 0.197320 0.803021 C\n",
"nsites": 110,
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"elements": [
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"density": 1.2978480412259492,
"density_atomic": 0.08461873144528193,
"volume": 1299.9485825562238,
"volume_molar": 7.116793949923691,
"formula_full": "Zn2 Si8 As4 H72 C24",
"formula_reduced": "ZnSi4As2(H3C)12",
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"energy": -552.38930546,
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"updated_at": "2021-11-28T01:34:26.725000Z",
"spacegroup": 2
},
{
"id": "mp-1029316",
"created_at": "2022-09-04T14:39:06.312615Z",
"structure_string": "Na2 Zr1 N2\n1.0\n1.678643 -2.907495 0.000000\n1.678643 2.907495 0.000000\n0.000000 0.000000 8.885520\nNa Zr N\n2 1 2\ndirect\n0.666667 0.333333 0.293268 Na\n0.333333 0.666667 0.706732 Na\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.868626 N\n0.333333 0.666667 0.131374 N\n",
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"elements": [
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],
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"volume": 86.7341575893689,
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"formula_full": "Na2 Zr1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
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{
"id": "mp-1227439",
"created_at": "2022-09-04T14:39:06.732755Z",
"structure_string": "Bi4 Te3 Se3\n1.0\n2.156499 10.429061 0.000000\n-2.156499 10.429061 0.000000\n0.000000 0.877761 7.418266\nBi Te Se\n4 3 3\ndirect\n0.092422 0.092422 0.298260 Bi\n0.592731 0.592731 0.807720 Bi\n0.410939 0.410939 0.197121 Bi\n0.909179 0.909179 0.695858 Bi\n0.178538 0.178538 0.609017 Te\n0.823342 0.823342 0.389091 Te\n0.323739 0.323739 0.893684 Te\n0.000428 0.000428 0.999086 Se\n0.502615 0.502615 0.499119 Se\n0.666068 0.666068 0.111045 Se\n",
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{
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"structure_string": "Ta14 Cu6 O38\n1.0\n3.142858 -5.443590 0.000000\n3.142858 5.443590 0.000000\n0.000000 0.000000 20.439699\nTa Cu O\n14 6 38\ndirect\n0.693526 0.028658 0.343341 Ta\n0.664867 0.693526 0.843341 Ta\n0.028658 0.335133 0.843341 Ta\n0.971342 0.664867 0.343341 Ta\n0.335133 0.306474 0.343341 Ta\n0.306474 0.971342 0.843341 Ta\n0.306474 0.971342 0.656659 Ta\n0.335133 0.306474 0.156659 Ta\n0.971342 0.664867 0.156659 Ta\n0.028658 0.335133 0.656659 Ta\n0.664867 0.693526 0.656659 Ta\n0.693526 0.028658 0.156659 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.290785 0.930309 0.750000 O\n0.360476 0.290785 0.250000 O\n0.930309 0.639524 0.250000 O\n0.069691 0.360476 0.750000 O\n0.639524 0.709215 0.750000 O\n0.709215 0.069691 0.250000 O\n0.000000 0.000000 0.337429 O\n0.000000 0.000000 0.837429 O\n0.000000 0.000000 0.662571 O\n0.000000 0.000000 0.162571 O\n0.334133 0.914034 0.345784 O\n0.420100 0.334133 0.845784 O\n0.914034 0.579900 0.845784 O\n0.085966 0.420100 0.345784 O\n0.579900 0.665867 0.345784 O\n0.665867 0.085966 0.845784 O\n0.665867 0.085966 0.654216 O\n0.579900 0.665867 0.154216 O\n0.085966 0.420100 0.154216 O\n0.914034 0.579900 0.654216 O\n0.751224 0.028010 0.056493 O\n0.723214 0.751224 0.556493 O\n0.028010 0.276786 0.556493 O\n0.971990 0.723214 0.056493 O\n0.276786 0.248776 0.056493 O\n0.248776 0.971990 0.556493 O\n0.248776 0.971990 0.943507 O\n0.276786 0.248776 0.443507 O\n0.971990 0.723214 0.443507 O\n0.028010 0.276786 0.943507 O\n0.723214 0.751224 0.943507 O\n0.751224 0.028010 0.443507 O\n0.666667 0.333333 0.138640 O\n0.333333 0.666667 0.638640 O\n0.333333 0.666667 0.861360 O\n0.666667 0.333333 0.361360 O\n0.334133 0.914034 0.154216 O\n0.420100 0.334133 0.654216 O\n",
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"formula_full": "Ta14 Cu6 O38",
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"updated_at": "2021-11-28T01:34:30.387000Z",
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{
"id": "mp-672671",
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"structure_string": "Pb3 I6\n1.0\n21.987587 -2.341218 0.000000\n21.987587 2.341218 0.000000\n21.738296 0.000000 4.047438\nPb I\n3 6\ndirect\n0.000000 0.000000 0.000000 Pb\n0.555540 0.555540 0.555540 Pb\n0.444460 0.444460 0.444460 Pb\n0.082343 0.082343 0.082343 I\n0.304581 0.304581 0.304581 I\n0.806587 0.806587 0.806587 I\n0.193413 0.193413 0.193413 I\n0.917657 0.917657 0.917657 I\n0.695419 0.695419 0.695419 I\n",
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{
"id": "mp-1209137",
"created_at": "2022-09-04T14:39:06.742415Z",
"structure_string": "Si1 H14 C4 S2 N8 F6\n1.0\n7.242460 0.440909 0.590565\n3.718260 7.283104 0.620542\n-0.178653 -0.132329 8.038492\nSi H C S N F\n1 14 4 2 8 6\ndirect\n0.500000 0.500000 0.000000 Si\n0.874490 0.360992 0.227328 H\n0.125510 0.639008 0.772672 H\n0.224415 0.573903 0.358999 H\n0.775585 0.426097 0.641001 H\n0.659403 0.038119 0.625189 H\n0.340597 0.961881 0.374811 H\n0.219878 0.027830 0.948351 H\n0.780122 0.972170 0.051649 H\n0.307779 0.503747 0.565314 H\n0.692221 0.496253 0.434686 H\n0.419857 0.852146 0.174671 H\n0.580143 0.147854 0.825329 H\n0.984891 0.247624 0.974499 H\n0.015109 0.752376 0.025501 H\n0.158080 0.117463 0.185112 C\n0.841920 0.882537 0.814888 C\n0.005804 0.735538 0.540646 C\n0.994196 0.264462 0.459354 C\n0.182914 0.112689 0.589278 S\n0.817086 0.887311 0.410722 S\n0.670851 0.032703 0.753249 N\n0.329149 0.967297 0.246751 N\n0.192831 0.590226 0.484396 N\n0.807169 0.409774 0.515604 N\n0.010346 0.259097 0.286341 N\n0.989654 0.740903 0.713659 N\n0.123587 0.139102 0.022789 N\n0.876413 0.860898 0.977211 N\n0.265227 0.562666 0.112640 F\n0.734773 0.437334 0.887360 F\n0.593696 0.266767 0.050295 F\n0.406304 0.733233 0.949705 F\n0.610489 0.523857 0.177254 F\n0.389511 0.476143 0.822746 F\n",
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