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{
"id": "mp-698362",
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"structure_string": "H88 Ir4 C12 N24 O32\n1.0\n9.705013 0.000000 0.000000\n0.000000 10.426053 0.000000\n0.000000 0.000000 13.472595\nH Ir C N O\n88 4 12 24 32\ndirect\n0.647052 0.006902 0.833350 H\n0.352948 0.993098 0.833350 H\n0.147052 0.493098 0.666650 H\n0.852948 0.506902 0.666650 H\n0.352948 0.993098 0.166650 H\n0.647052 0.006902 0.166650 H\n0.852948 0.506902 0.333350 H\n0.147052 0.493098 0.333350 H\n0.597033 0.854261 0.851006 H\n0.402967 0.145739 0.851006 H\n0.097033 0.645739 0.648994 H\n0.902967 0.354261 0.648994 H\n0.402967 0.145739 0.148994 H\n0.597033 0.854261 0.148994 H\n0.902967 0.354261 0.351006 H\n0.097033 0.645739 0.351006 H\n0.728432 0.914077 0.915441 H\n0.271568 0.085923 0.915441 H\n0.228432 0.585923 0.584559 H\n0.771568 0.414077 0.584559 H\n0.271568 0.085923 0.084559 H\n0.728432 0.914077 0.084559 H\n0.771568 0.414077 0.415441 H\n0.228432 0.585923 0.415441 H\n0.550857 0.239106 0.939391 H\n0.449143 0.760894 0.939391 H\n0.050857 0.260894 0.560609 H\n0.949143 0.739106 0.560609 H\n0.449143 0.760894 0.060609 H\n0.550857 0.239106 0.060609 H\n0.949143 0.739106 0.439391 H\n0.050857 0.260894 0.439391 H\n0.688216 0.181058 0.000000 H\n0.311784 0.818942 0.000000 H\n0.188216 0.318942 0.500000 H\n0.811784 0.681058 0.500000 H\n0.018966 0.351508 0.840194 H\n0.981034 0.648492 0.840194 H\n0.518966 0.148492 0.659806 H\n0.481034 0.851508 0.659806 H\n0.981034 0.648492 0.159806 H\n0.018966 0.351508 0.159806 H\n0.481034 0.851508 0.340194 H\n0.518966 0.148492 0.340194 H\n0.915722 0.278410 0.922081 H\n0.084278 0.721590 0.922081 H\n0.415722 0.221590 0.577919 H\n0.584278 0.778410 0.577919 H\n0.084278 0.721590 0.077919 H\n0.915722 0.278410 0.077919 H\n0.584278 0.778410 0.422081 H\n0.415722 0.221590 0.422081 H\n0.853308 0.395751 0.852775 H\n0.146692 0.604249 0.852775 H\n0.353308 0.104249 0.647225 H\n0.646692 0.895751 0.647225 H\n0.146692 0.604249 0.147225 H\n0.853308 0.395751 0.147225 H\n0.646692 0.895751 0.352775 H\n0.353308 0.104249 0.352775 H\n0.746827 0.571496 0.938777 H\n0.253173 0.428504 0.938777 H\n0.246827 0.928504 0.561223 H\n0.753173 0.071496 0.561223 H\n0.253173 0.428504 0.061223 H\n0.746827 0.571496 0.061223 H\n0.753173 0.071496 0.438777 H\n0.246827 0.928504 0.438777 H\n0.824004 0.690595 0.000000 H\n0.175996 0.309405 0.000000 H\n0.324004 0.809405 0.500000 H\n0.675996 0.190595 0.500000 H\n0.767465 0.149011 0.730074 H\n0.232535 0.850989 0.730074 H\n0.267465 0.350989 0.769926 H\n0.732535 0.649011 0.769926 H\n0.232535 0.850989 0.269926 H\n0.767465 0.149011 0.269926 H\n0.732535 0.649011 0.230074 H\n0.267465 0.350989 0.230074 H\n0.660961 0.241720 0.784499 H\n0.339039 0.758281 0.784499 H\n0.160961 0.258281 0.715501 H\n0.839039 0.741719 0.715501 H\n0.339039 0.758281 0.215501 H\n0.660961 0.241720 0.215501 H\n0.839039 0.741719 0.284499 H\n0.160961 0.258281 0.284499 H\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998359 0.075377 0.000000 C\n0.001641 0.924623 0.000000 C\n0.498359 0.424623 0.500000 C\n0.501641 0.575377 0.500000 C\n0.523324 0.428078 0.827169 C\n0.476676 0.571921 0.827169 C\n0.023324 0.071922 0.672831 C\n0.976676 0.928079 0.672831 C\n0.476676 0.571921 0.172831 C\n0.523324 0.428078 0.172831 C\n0.976676 0.928079 0.327169 C\n0.023324 0.071922 0.327169 C\n0.632899 0.935625 0.886071 N\n0.367101 0.064375 0.886071 N\n0.132899 0.564375 0.613929 N\n0.867101 0.435625 0.613929 N\n0.367101 0.064375 0.113929 N\n0.632899 0.935625 0.113929 N\n0.867101 0.435625 0.386071 N\n0.132899 0.564375 0.386071 N\n0.582361 0.186546 0.000000 N\n0.417639 0.813454 0.000000 N\n0.082361 0.313454 0.500000 N\n0.917639 0.686546 0.500000 N\n0.939781 0.366341 0.890479 N\n0.060219 0.633659 0.890479 N\n0.439781 0.133659 0.609521 N\n0.560219 0.866341 0.609521 N\n0.060219 0.633659 0.109521 N\n0.939781 0.366341 0.109521 N\n0.560219 0.866341 0.390479 N\n0.439781 0.133659 0.390479 N\n0.806186 0.592415 0.000000 N\n0.193814 0.407585 0.000000 N\n0.306186 0.907585 0.500000 N\n0.693814 0.092415 0.500000 N\n0.880502 0.128260 0.000000 O\n0.119498 0.871740 0.000000 O\n0.380502 0.371740 0.500000 O\n0.619498 0.628260 0.500000 O\n0.112818 0.134227 0.000000 O\n0.887182 0.865773 0.000000 O\n0.612818 0.365773 0.500000 O\n0.387182 0.634227 0.500000 O\n0.652129 0.405803 0.824727 O\n0.347871 0.594197 0.824727 O\n0.152129 0.094197 0.675273 O\n0.847871 0.905803 0.675273 O\n0.347871 0.594197 0.175273 O\n0.652129 0.405803 0.175273 O\n0.847871 0.905803 0.324727 O\n0.152129 0.094197 0.324727 O\n0.430466 0.342456 0.832405 O\n0.569534 0.657544 0.832405 O\n0.930466 0.157544 0.667595 O\n0.069534 0.842456 0.667595 O\n0.569534 0.657544 0.167595 O\n0.430466 0.342456 0.167595 O\n0.069534 0.842456 0.332405 O\n0.930466 0.157544 0.332405 O\n0.672130 0.153786 0.756920 O\n0.327870 0.846214 0.756920 O\n0.172130 0.346214 0.743080 O\n0.827870 0.653786 0.743080 O\n0.327870 0.846214 0.243080 O\n0.672130 0.153786 0.243080 O\n0.827870 0.653786 0.256920 O\n0.172130 0.346214 0.256920 O\n",
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"elements": [
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"C",
"N",
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],
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"density": 2.253280141286036,
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"volume": 1363.2242543255406,
"volume_molar": 5.130955216871528,
"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -944.7909026,
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"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-1079572",
"created_at": "2022-09-04T14:44:20.662888Z",
"structure_string": "La2 Ni2 Sb4\n1.0\n4.447341 0.000000 0.000000\n0.000000 4.447341 0.000000\n0.000000 0.000000 9.934930\nLa Ni Sb\n2 2 4\ndirect\n0.000000 0.500000 0.740499 La\n0.500000 0.000000 0.259501 La\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.372607 Sb\n0.500000 0.000000 0.627393 Sb\n",
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"updated_at": "2021-11-28T01:36:38.577000Z",
"spacegroup": 129
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{
"id": "mp-680579",
"created_at": "2022-09-04T14:44:16.496480Z",
"structure_string": "Zn4 C8 S8 N8\n1.0\n-7.813115 0.000000 0.000000\n-0.394449 -7.880621 0.000000\n3.502011 2.770641 9.663868\nZn C S N\n4 8 8 8\ndirect\n0.316224 0.598095 0.825038 Zn\n0.217327 0.934905 0.308280 Zn\n0.782673 0.065095 0.691720 Zn\n0.683776 0.401905 0.174962 Zn\n0.431521 0.887615 0.108472 C\n0.127694 0.293276 0.878535 C\n0.997587 0.743597 0.617654 C\n0.396126 0.580333 0.309082 C\n0.872306 0.706724 0.121465 C\n0.002413 0.256403 0.382346 C\n0.568479 0.112385 0.891528 C\n0.603874 0.419667 0.690918 C\n0.274106 0.687192 0.402372 S\n0.167769 0.172930 0.485336 S\n0.970672 0.867751 0.097006 S\n0.471498 0.028379 0.261864 S\n0.029328 0.132249 0.902994 S\n0.528502 0.971621 0.738136 S\n0.725894 0.312808 0.597628 S\n0.832231 0.827070 0.514664 S\n0.119184 0.681831 0.687804 N\n0.514451 0.497587 0.756073 N\n0.485549 0.502413 0.243927 N\n0.795794 0.591083 0.134155 N\n0.594687 0.210344 0.002407 N\n0.880816 0.318169 0.312196 N\n0.405313 0.789656 0.997593 N\n0.204206 0.408917 0.865845 N\n",
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"formula_full": "Zn4 C8 S8 N8",
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{
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"structure_string": "B8 As4 Cl8\n1.0\n7.397305 0.000000 0.000000\n-3.494177 6.821918 0.000000\n-2.049057 -3.154543 10.822918\nB As Cl\n8 4 8\ndirect\n0.156998 0.775596 0.709514 B\n0.843002 0.224404 0.290486 B\n0.105670 0.731761 0.848773 B\n0.894330 0.268239 0.151227 B\n0.901975 0.729668 0.640845 B\n0.098025 0.270332 0.359155 B\n0.059953 0.906926 0.785683 B\n0.940047 0.093074 0.214317 B\n0.775602 0.661166 0.795776 As\n0.224398 0.338834 0.204224 As\n0.916904 0.469606 0.685853 As\n0.083096 0.530394 0.314147 As\n0.742215 0.252745 0.009726 Cl\n0.257785 0.747255 0.990274 Cl\n0.613029 0.143653 0.340050 Cl\n0.386971 0.856347 0.659950 Cl\n0.778556 0.741790 0.498931 Cl\n0.221444 0.258210 0.501069 Cl\n0.156422 0.170081 0.843727 Cl\n0.843578 0.829919 0.156273 Cl\n",
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{
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"structure_string": "Na8 Ge4 Te10\n1.0\n8.007261 0.000000 0.000000\n3.700986 9.027086 0.000000\n3.570873 2.886774 9.830473\nNa Ge Te\n8 4 10\ndirect\n0.267313 0.441417 0.427316 Na\n0.732687 0.558583 0.572684 Na\n0.873226 0.367479 0.190182 Na\n0.126774 0.632521 0.809818 Na\n0.678466 0.048281 0.585798 Na\n0.321534 0.951719 0.414202 Na\n0.462901 0.736891 0.018344 Na\n0.537099 0.263109 0.981656 Na\n0.895424 0.762611 0.144787 Ge\n0.104576 0.237389 0.855213 Ge\n0.914690 0.940207 0.253624 Ge\n0.085310 0.059793 0.746376 Ge\n0.809004 0.470494 0.872246 Te\n0.190996 0.529506 0.127754 Te\n0.395929 0.842524 0.719593 Te\n0.604071 0.157476 0.280407 Te\n0.987421 0.231549 0.519560 Te\n0.012579 0.768451 0.480440 Te\n0.395575 0.328487 0.714665 Te\n0.604425 0.671513 0.285335 Te\n0.804990 0.942831 0.906330 Te\n0.195010 0.057169 0.093670 Te\n",
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{
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"created_at": "2022-09-04T14:44:18.479490Z",
"structure_string": "Rb2 Sb2 O4\n1.0\n4.699047 4.059627 0.000000\n-4.699047 4.059627 0.000000\n0.000000 3.155868 4.718877\nRb Sb O\n2 2 4\ndirect\n0.642841 0.357159 0.250000 Rb\n0.357159 0.642841 0.750000 Rb\n0.915148 0.084852 0.750000 Sb\n0.084852 0.915148 0.250000 Sb\n0.775757 0.869856 0.212437 O\n0.130144 0.224243 0.287563 O\n0.869856 0.775757 0.712437 O\n0.224243 0.130144 0.787563 O\n",
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{
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"structure_string": "Yb1 Pb3\n1.0\n4.916959 0.000000 0.000000\n0.000000 4.916959 0.000000\n0.000000 0.000000 4.916959\nYb Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n",
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{
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