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{
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"structure_string": "Re8 H24 Pb4 C4 N8 O40\n1.0\n7.837640 0.000000 0.000000\n0.000000 10.796280 0.000000\n0.000000 2.832604 14.145490\nRe H Pb C N O\n8 24 4 4 8 40\ndirect\n0.251687 0.983178 0.591816 Re\n0.248313 0.983178 0.091816 Re\n0.389588 0.503776 0.734953 Re\n0.110412 0.503776 0.234953 Re\n0.889588 0.496224 0.765047 Re\n0.610412 0.496224 0.265047 Re\n0.751687 0.016822 0.908184 Re\n0.748313 0.016822 0.408184 Re\n0.109068 0.836223 0.770225 H\n0.614833 0.857714 0.671631 H\n0.392953 0.802270 0.816270 H\n0.810937 0.853481 0.647766 H\n0.953333 0.739797 0.829944 H\n0.444677 0.696411 0.919828 H\n0.390932 0.836223 0.270225 H\n0.885167 0.857714 0.171631 H\n0.107047 0.802270 0.316270 H\n0.689063 0.853481 0.147766 H\n0.546667 0.739797 0.329944 H\n0.055323 0.696411 0.419828 H\n0.944677 0.303589 0.580172 H\n0.453333 0.260203 0.670056 H\n0.310937 0.146519 0.852234 H\n0.892953 0.197730 0.683730 H\n0.114833 0.142286 0.828369 H\n0.609068 0.163777 0.729775 H\n0.555323 0.303589 0.080172 H\n0.046667 0.260203 0.170056 H\n0.189063 0.146519 0.352234 H\n0.607047 0.197730 0.183730 H\n0.385167 0.142286 0.328369 H\n0.890932 0.163777 0.229775 H\n0.660347 0.642422 0.538358 Pb\n0.839653 0.642422 0.038358 Pb\n0.160347 0.357578 0.961642 Pb\n0.339653 0.357578 0.461642 Pb\n0.189166 0.709875 0.889580 C\n0.310834 0.709875 0.389580 C\n0.689166 0.290125 0.610420 C\n0.810834 0.290125 0.110420 C\n0.073954 0.774381 0.829475 N\n0.354881 0.740537 0.875204 N\n0.426046 0.774381 0.329475 N\n0.145119 0.740537 0.375204 N\n0.854881 0.259463 0.624796 N\n0.573954 0.225619 0.670525 N\n0.645119 0.259463 0.124796 N\n0.926046 0.225619 0.170525 N\n0.387418 0.945635 0.690448 O\n0.048538 0.919620 0.622459 O\n0.732488 0.850182 0.942492 O\n0.335555 0.919810 0.500140 O\n0.112582 0.945635 0.190448 O\n0.708108 0.800641 0.662180 O\n0.451462 0.919620 0.122459 O\n0.767512 0.850182 0.442492 O\n0.164445 0.919810 0.000140 O\n0.791892 0.800641 0.162180 O\n0.140837 0.622937 0.959292 O\n0.338727 0.661188 0.690829 O\n0.798786 0.592660 0.837334 O\n0.908149 0.551484 0.640713 O\n0.359163 0.622937 0.459292 O\n0.161273 0.661188 0.190829 O\n0.609440 0.502944 0.703353 O\n0.701214 0.592660 0.337334 O\n0.109440 0.497056 0.796647 O\n0.591851 0.551484 0.140713 O\n0.408149 0.448516 0.859287 O\n0.890560 0.502944 0.203353 O\n0.298786 0.407340 0.662666 O\n0.390560 0.497056 0.296647 O\n0.838727 0.338812 0.809171 O\n0.640837 0.377063 0.540708 O\n0.091851 0.448516 0.359287 O\n0.201214 0.407340 0.162666 O\n0.661273 0.338812 0.309171 O\n0.859163 0.377063 0.040708 O\n0.208108 0.199359 0.837820 O\n0.835555 0.080190 0.999860 O\n0.232488 0.149818 0.557508 O\n0.548538 0.080380 0.877541 O\n0.291892 0.199359 0.337820 O\n0.887418 0.054365 0.809552 O\n0.664445 0.080190 0.499860 O\n0.267512 0.149818 0.057508 O\n0.951462 0.080380 0.377541 O\n0.612582 0.054365 0.309552 O\n",
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],
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"density": 4.359906705254607,
"density_atomic": 0.07351995375989466,
"volume": 1196.9539628302139,
"volume_molar": 8.19116505386745,
"formula_full": "Re8 H24 Pb4 C4 N8 O40",
"formula_reduced": "Re2H6PbC(NO5)2",
"formula_anonymous": "ABC2D2E6F10",
"energy": -623.85647398,
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"total_magnetization": 1.72e-05,
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"updated_at": "2021-11-28T01:38:31.078000Z",
"spacegroup": 14
},
{
"id": "mp-720266",
"created_at": "2022-09-04T14:39:49.797114Z",
"structure_string": "Re8 H24 Pb4 C4 N8 O40\n1.0\n7.474252 0.000000 0.000000\n0.000000 10.530801 0.000000\n0.000000 2.640365 14.467084\nRe H Pb C N O\n8 24 4 4 8 40\ndirect\n0.846343 0.456123 0.349335 Re\n0.346343 0.543877 0.150665 Re\n0.153657 0.543877 0.650665 Re\n0.653657 0.456123 0.849335 Re\n0.746617 0.015140 0.413325 Re\n0.246617 0.984860 0.086675 Re\n0.253383 0.984860 0.586675 Re\n0.753383 0.015140 0.913325 Re\n0.605847 0.162750 0.731597 H\n0.105847 0.837250 0.768403 H\n0.394153 0.837250 0.268403 H\n0.894153 0.162750 0.231597 H\n0.439242 0.262375 0.674086 H\n0.939242 0.737625 0.825914 H\n0.560758 0.737625 0.325914 H\n0.060758 0.262375 0.174086 H\n0.898025 0.186818 0.683976 H\n0.398025 0.813182 0.816024 H\n0.101975 0.813182 0.316024 H\n0.601975 0.186818 0.183976 H\n0.957888 0.298803 0.585916 H\n0.457888 0.701197 0.914084 H\n0.042112 0.701197 0.414084 H\n0.542112 0.298803 0.085916 H\n0.813634 0.848185 0.650470 H\n0.313634 0.151815 0.849530 H\n0.186366 0.151815 0.349530 H\n0.686366 0.848185 0.150470 H\n0.608946 0.856011 0.676511 H\n0.108946 0.143989 0.823489 H\n0.391054 0.143989 0.323489 H\n0.891054 0.856011 0.176511 H\n0.627410 0.642011 0.559634 Pb\n0.127410 0.357989 0.940366 Pb\n0.372590 0.357989 0.440366 Pb\n0.872590 0.642011 0.059634 Pb\n0.691416 0.297423 0.620147 C\n0.191416 0.702577 0.879853 C\n0.308584 0.702577 0.379853 C\n0.808584 0.297423 0.120147 C\n0.569845 0.236006 0.679888 N\n0.069845 0.763994 0.820112 N\n0.430155 0.763994 0.320112 N\n0.930155 0.236006 0.179888 N\n0.863721 0.261713 0.632958 N\n0.363721 0.738287 0.867042 N\n0.136279 0.738287 0.367042 N\n0.636279 0.261713 0.132958 N\n0.754961 0.586082 0.393313 O\n0.254961 0.413918 0.106687 O\n0.245039 0.413918 0.606687 O\n0.745039 0.586082 0.893313 O\n0.688974 0.331222 0.355442 O\n0.188974 0.668778 0.144558 O\n0.311026 0.668778 0.644558 O\n0.811026 0.331222 0.855442 O\n0.038271 0.397558 0.412714 O\n0.538271 0.602442 0.087286 O\n0.961729 0.602442 0.587286 O\n0.461729 0.397558 0.912714 O\n0.902425 0.509085 0.233411 O\n0.402425 0.490915 0.266589 O\n0.097575 0.490915 0.766589 O\n0.597575 0.509085 0.733411 O\n0.755550 0.846464 0.451468 O\n0.255550 0.153536 0.048532 O\n0.244450 0.153536 0.548532 O\n0.744450 0.846464 0.951468 O\n0.614593 0.050226 0.312255 O\n0.114593 0.949774 0.187745 O\n0.385407 0.949774 0.687745 O\n0.885407 0.050226 0.812255 O\n0.655154 0.089185 0.499294 O\n0.155154 0.910815 0.000706 O\n0.344846 0.910815 0.500706 O\n0.844846 0.089185 0.999294 O\n0.964587 0.072342 0.386502 O\n0.464587 0.927658 0.113498 O\n0.035413 0.927658 0.613498 O\n0.535413 0.072342 0.886502 O\n0.644904 0.388676 0.553679 O\n0.144904 0.611324 0.946321 O\n0.355096 0.611324 0.446321 O\n0.855096 0.388676 0.053679 O\n0.709070 0.795487 0.674886 O\n0.209070 0.204513 0.825114 O\n0.290930 0.204513 0.325114 O\n0.790930 0.795487 0.174886 O\n",
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],
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"formula_full": "Re8 H24 Pb4 C4 N8 O40",
"formula_reduced": "Re2H6PbC(NO5)2",
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},
{
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"created_at": "2022-09-04T14:39:58.391942Z",
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C\n0.374980 0.539381 0.131473 C\n0.857901 0.716312 0.266874 C\n0.642099 0.216312 0.766874 C\n0.142099 0.283688 0.733126 C\n0.357901 0.783688 0.233126 C\n0.900421 0.668914 0.086029 C\n0.599579 0.168914 0.586029 C\n0.099579 0.331086 0.913971 C\n0.400421 0.831086 0.413971 C\n0.011357 0.807822 0.214396 C\n0.488643 0.307822 0.714396 C\n0.988643 0.192178 0.785604 C\n0.511357 0.692178 0.285604 C\n0.034373 0.608632 0.840722 C\n0.465627 0.108632 0.340722 C\n0.965627 0.391368 0.159278 C\n0.534373 0.891368 0.659278 C\n0.163952 0.523236 0.694431 C\n0.336048 0.023236 0.194431 C\n0.836048 0.476764 0.305569 C\n0.663952 0.976764 0.805569 C\n0.066977 0.686225 0.713993 C\n0.433023 0.186225 0.213993 C\n0.933023 0.313775 0.286007 C\n0.566977 0.813775 0.786007 C\n0.288126 0.544024 0.892902 C\n0.211874 0.044024 0.392902 C\n0.711874 0.455976 0.107098 C\n0.788126 0.955976 0.607098 C\n0.396915 0.566972 0.754600 C\n0.103085 0.066972 0.254600 C\n0.603085 0.433028 0.245400 C\n0.896915 0.933028 0.745400 C\n0.423919 0.690832 0.929073 C\n0.076081 0.190832 0.429073 C\n0.576081 0.309168 0.070927 C\n0.923919 0.809168 0.570927 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"Rb",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Rb-Si",
"density": 1.1003357879944706,
"density_atomic": 0.08523761216568139,
"volume": 3848.0665010001335,
"volume_molar": 7.065121378921795,
"formula_full": "Rb8 Si16 B8 P8 H216 C72",
"formula_reduced": "RbSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1655.91252405,
"energy_per_atom": -5.048513792835366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1655.91252405,
"band_gap": 2.6448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.055000Z",
"spacegroup": 14
}
]
}