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{
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"updated_at": "2021-11-28T01:35:14.909000Z",
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{
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"created_at": "2022-09-04T14:40:21.695152Z",
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"formula_reduced": "CoH12C2(I2N)2",
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"updated_at": "2021-11-28T01:34:52.322000Z",
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},
{
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"created_at": "2022-09-04T14:46:08.885922Z",
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Pd\n0.577060 0.000000 0.500000 Pd\n0.447350 0.341583 0.221106 Pd\n0.479096 0.739548 0.652819 Pd\n0.089110 0.544555 0.000000 Pd\n0.544555 0.455445 0.000000 Pd\n0.260452 0.739548 0.347181 Pd\n0.915005 0.679285 0.000000 Pd\n0.824896 0.912448 0.243298 Pd\n0.658417 0.552650 0.221106 Pd\n0.912448 0.087552 0.756702 Pd\n0.894233 0.341583 0.778894 Pd\n0.739548 0.479096 0.347181 Pd\n0.552650 0.658417 0.221106 Pd\n0.084995 0.764280 0.000000 Pd\n0.658417 0.105767 0.221106 Pd\n0.739548 0.479096 0.652819 Pd\n0.679285 0.764280 0.000000 Pd\n0.142114 0.857886 0.500000 Pd\n0.912448 0.824896 0.243298 Pd\n0.260452 0.520904 0.652819 Pd\n0.552650 0.658417 0.778894 Pd\n0.764280 0.679285 0.000000 Pd\n0.894233 0.341583 0.221106 Pd\n0.658417 0.552650 0.778894 Pd\n0.520904 0.260452 0.347181 Pd\n0.087552 0.175104 0.756702 Pd\n0.087552 0.175104 0.243298 Pd\n0.857886 0.715772 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.142114 0.284228 0.500000 Pd\n0.455445 0.910890 0.000000 Pd\n0.824896 0.912448 0.756702 Pd\n0.912448 0.087552 0.243298 Pd\n0.455445 0.544555 0.000000 Pd\n0.260452 0.520904 0.347181 Pd\n0.658417 0.105767 0.778894 Pd\n0.912448 0.824896 0.756702 Pd\n0.175104 0.087552 0.756702 Pd\n0.520904 0.260452 0.652819 Pd\n0.341583 0.894233 0.221106 Pd\n0.577060 0.577060 0.500000 Pd\n0.235720 0.915005 0.000000 Pd\n0.320715 0.084995 0.000000 Pd\n0.000000 0.422940 0.500000 Pd\n0.857886 0.142114 0.500000 Pd\n0.422940 0.422940 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.175104 0.087552 0.243298 Pd\n0.422940 0.000000 0.500000 Pd\n0.715772 0.857886 0.500000 Pd\n0.087552 0.912448 0.243298 Pd\n0.544555 0.089110 0.000000 Pd\n0.341583 0.447350 0.221106 Pd\n0.084995 0.320715 0.000000 Pd\n0.341583 0.894233 0.778894 Pd\n0.764280 0.084995 0.000000 Pd\n0.447350 0.105767 0.221106 Pd\n0.447350 0.341583 0.778894 Pd\n0.284228 0.142114 0.500000 Pd\n0.341583 0.447350 0.778894 Pd\n0.679285 0.915005 0.000000 Pd\n0.447350 0.105767 0.778894 Pd\n0.894233 0.552650 0.778894 Pd\n0.739548 0.260452 0.652819 Pd\n0.105767 0.658417 0.221106 Pd\n0.235720 0.320715 0.000000 Pd\n0.552650 0.894233 0.221106 Pd\n0.087552 0.912448 0.756702 Pd\n0.105767 0.447350 0.221106 Pd\n0.105767 0.447350 0.778894 Pd\n0.915005 0.235720 0.000000 Pd\n0.552650 0.894233 0.778894 Pd\n0.894233 0.552650 0.221106 Pd\n0.000000 0.577060 0.500000 Pd\n0.479096 0.739548 0.347181 Pd\n0.910890 0.455445 0.000000 Pd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Y",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Y",
"density": 9.0855395097582,
"density_atomic": 0.05054677945539956,
"volume": 3323.653886757245,
"volume_molar": 11.913994966412636,
"formula_full": "Y26 Sn62 Pd80",
"formula_reduced": "Y13Sn31Pd40",
"formula_anonymous": "A13B31C40",
"energy": -959.45325004,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:22.443000Z",
"spacegroup": 191
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 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N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
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"elements": [
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"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
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"formation_energy": null,
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"energy_uncorrected": -1085.60949261,
"band_gap": 0.0012,
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"total_magnetization": 15.99411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-850006",
"created_at": "2022-09-04T14:48:23.255155Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.821561 -8.351188 0.000000\n4.821561 8.351188 0.000000\n0.000000 0.000000 22.667054\nLi Ni P O\n24 24 24 96\ndirect\n0.101260 0.817399 0.277879 Li\n0.091749 0.758973 0.919471 Li\n0.130151 0.759406 0.596081 Li\n0.307634 0.665165 0.754115 Li\n0.334835 0.642469 0.087449 Li\n0.357531 0.692366 0.420782 Li\n0.182601 0.283861 0.611212 Li\n0.240594 0.370745 0.929414 Li\n0.241027 0.332776 0.252805 Li\n0.629255 0.869849 0.262748 Li\n0.667224 0.908251 0.586138 Li\n0.283861 0.101260 0.444545 Li\n0.716139 0.898740 0.944545 Li\n0.332776 0.091749 0.086138 Li\n0.370745 0.130151 0.762748 Li\n0.758973 0.667224 0.752805 Li\n0.759406 0.629255 0.429414 Li\n0.817399 0.716139 0.111212 Li\n0.642469 0.307634 0.920782 Li\n0.665165 0.357531 0.587449 Li\n0.692366 0.334835 0.254115 Li\n0.869849 0.240594 0.096081 Li\n0.908251 0.241027 0.419471 Li\n0.898740 0.182601 0.777879 Li\n0.992745 0.023186 0.713605 Ni\n0.021365 0.565932 0.045489 Ni\n0.051029 0.462776 0.192433 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{
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"updated_at": "2021-11-28T01:36:07.828000Z",
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},
{
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},
{
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"updated_at": "2021-11-28T01:35:43.017000Z",
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},
{
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"updated_at": "2021-11-28T01:37:27.850000Z",
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},
{
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"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-Cs-O",
"density": 2.8365237088664337,
"density_atomic": 0.0801796763670835,
"volume": 2095.294064681081,
"volume_molar": 7.510807018513105,
"formula_full": "Cs4 Ag8 B60 O96",
"formula_reduced": "CsAg2(B5O8)3",
"formula_anonymous": "AB2C15D24",
"energy": -1348.62398285,
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"updated_at": "2021-11-28T01:37:37.814000Z",
"spacegroup": 18
},
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ga",
"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
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"energy_uncorrected": -1358.78069128,
"band_gap": 2.8405,
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"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
}
]
}