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{
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"structure_string": "Mg12 B44 H36 O96\n1.0\n9.843360 0.000000 0.000000\n0.000000 10.333516 0.000000\n0.000000 0.000000 17.373090\nMg B H O\n12 44 36 96\ndirect\n0.520847 0.750000 0.000000 Mg\n0.979153 0.250000 0.500000 Mg\n0.479153 0.250000 0.000000 Mg\n0.020847 0.750000 0.500000 Mg\n0.933607 0.929267 0.174078 Mg\n0.566393 0.429267 0.325922 Mg\n0.566393 0.070733 0.674078 Mg\n0.933607 0.570733 0.825922 Mg\n0.066393 0.070733 0.825922 Mg\n0.433607 0.570733 0.674078 Mg\n0.433607 0.929267 0.325922 Mg\n0.066393 0.429267 0.174078 Mg\n0.876755 0.750000 0.000000 B\n0.623245 0.250000 0.500000 B\n0.123245 0.250000 0.000000 B\n0.376755 0.750000 0.500000 B\n0.840656 0.556127 0.094673 B\n0.659344 0.056127 0.405327 B\n0.659344 0.443873 0.594673 B\n0.840656 0.943873 0.905327 B\n0.159344 0.443873 0.905327 B\n0.340656 0.943873 0.594673 B\n0.340656 0.556127 0.405327 B\n0.159344 0.056127 0.094673 B\n0.044942 0.717366 0.102675 B\n0.455058 0.217366 0.397325 B\n0.455058 0.282634 0.602675 B\n0.044942 0.782634 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"elements": [
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"B",
"H",
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],
"chemical_system": "B-H-Mg-O",
"density": 2.1984520743812723,
"density_atomic": 0.10638717938948077,
"volume": 1767.1302226345974,
"volume_molar": 5.660588798912599,
"formula_full": "Mg12 B44 H36 O96",
"formula_reduced": "Mg3B11(H3O8)3",
"formula_anonymous": "A3B9C11D24",
"energy": -1321.70363104,
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"updated_at": "2021-11-28T01:35:54.403000Z",
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},
{
"id": "mp-1199747",
"created_at": "2022-09-04T14:45:57.174686Z",
"structure_string": "Li8 Mg4 B16 H136 N24\n1.0\n10.845711 0.000000 0.000000\n0.000000 10.845711 0.000000\n0.000000 0.000000 13.962449\nLi Mg B H N\n8 4 16 136 24\ndirect\n0.493366 0.000313 0.371817 Li\n0.506634 0.999687 0.871817 Li\n0.500313 0.006634 0.621817 Li\n0.499687 0.993366 0.121817 Li\n0.999687 0.506634 0.128183 Li\n0.000313 0.493366 0.628183 Li\n0.006634 0.500313 0.378183 Li\n0.993366 0.499687 0.878183 Li\n0.510207 0.510207 0.500000 Mg\n0.489793 0.489793 0.000000 Mg\n0.010207 0.989793 0.750000 Mg\n0.989793 0.010207 0.250000 Mg\n0.439570 0.835327 0.251139 B\n0.560430 0.164673 0.751139 B\n0.335327 0.060430 0.501139 B\n0.664673 0.939570 0.001139 B\n0.164673 0.560430 0.248861 B\n0.835327 0.439570 0.748861 B\n0.060430 0.335327 0.498861 B\n0.939570 0.664673 0.998861 B\n0.655697 0.941673 0.498912 B\n0.344303 0.058327 0.998912 B\n0.441673 0.844303 0.748912 B\n0.558327 0.155697 0.248912 B\n0.058327 0.344303 0.001088 B\n0.941673 0.655697 0.501088 B\n0.844303 0.441673 0.251088 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"elements": [
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],
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"density": 0.8077909830225506,
"density_atomic": 0.11446697179829089,
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"volume_molar": 5.26102915573933,
"formula_full": "Li8 Mg4 B16 H136 N24",
"formula_reduced": "Li2MgB4(H17N3)2",
"formula_anonymous": "AB2C4D6E34",
"energy": -864.11075597,
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"updated_at": "2021-11-28T01:37:12.497000Z",
"spacegroup": 96
},
{
"id": "mp-680291",
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{
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"formula_full": "Cr12 H96 C32 N8 O40",
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{
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0.191675 H\n0.317182 0.712647 0.308325 H\n0.182818 0.212647 0.808325 H\n0.682818 0.287353 0.691675 H\n0.891237 0.871030 0.226485 H\n0.391237 0.628970 0.273515 H\n0.108763 0.128970 0.773515 H\n0.608763 0.371030 0.726485 H\n0.831473 0.012784 0.962366 H\n0.331473 0.487216 0.537634 H\n0.168527 0.987216 0.037634 H\n0.668527 0.512784 0.462366 H\n0.771718 0.940468 0.048631 H\n0.271718 0.559532 0.451369 H\n0.228282 0.059532 0.951369 H\n0.728282 0.440468 0.548631 H\n0.166748 0.411182 0.986557 H\n0.666748 0.088818 0.513443 H\n0.833252 0.588818 0.013443 H\n0.333252 0.911182 0.486557 H\n0.217408 0.504511 0.894313 H\n0.717408 0.995489 0.605687 H\n0.782592 0.495489 0.105687 H\n0.282592 0.004511 0.394313 H\n0.169522 0.699510 0.778409 H\n0.669522 0.800490 0.721591 H\n0.830478 0.300490 0.221591 H\n0.330478 0.199510 0.278409 H\n0.082371 0.732075 0.768676 H\n0.582371 0.767925 0.731324 H\n0.917629 0.267925 0.231324 H\n0.417629 0.232075 0.268676 H\n0.051992 0.434162 0.977537 H\n0.551992 0.065838 0.522463 H\n0.948008 0.565838 0.022463 H\n0.448008 0.934162 0.477537 H\n0.012666 0.593569 0.896452 H\n0.512666 0.906431 0.603548 H\n0.987334 0.406431 0.103548 H\n0.487334 0.093569 0.396452 H\n0.759953 0.003472 0.368159 C\n0.259953 0.496528 0.131841 C\n0.240047 0.996528 0.631841 C\n0.740047 0.503472 0.868159 C\n0.024779 0.585275 0.611896 C\n0.524779 0.914725 0.888104 C\n0.975221 0.414725 0.388104 C\n0.475221 0.085275 0.111896 C\n0.869597 0.951343 0.091877 C\n0.369597 0.548657 0.408123 C\n0.130403 0.048657 0.908123 C\n0.630403 0.451343 0.591877 C\n0.116034 0.566062 0.883888 C\n0.616034 0.933938 0.616112 C\n0.883966 0.433938 0.116112 C\n0.383966 0.066062 0.383888 C\n0.252119 0.963103 0.201151 Br\n0.752119 0.536897 0.298849 Br\n0.747881 0.036897 0.798849 Br\n0.247881 0.463103 0.701151 Br\n0.977641 0.949949 0.325126 Br\n0.477641 0.550051 0.174874 Br\n0.022359 0.050051 0.674874 Br\n0.522359 0.449949 0.825126 Br\n0.091061 0.244977 0.127554 Br\n0.591061 0.255023 0.372446 Br\n0.908939 0.755023 0.872446 Br\n0.408939 0.744977 0.627554 Br\n0.155789 0.662021 0.401817 Br\n0.655789 0.837979 0.098183 Br\n0.844211 0.337979 0.598183 Br\n0.344211 0.162021 0.901817 Br\n0.076455 0.757053 0.148646 Br\n0.576455 0.742947 0.351354 Br\n0.923545 0.242947 0.851354 Br\n0.423545 0.257053 0.648646 Br\n0.148019 0.142376 0.385713 Br\n0.648019 0.357624 0.114287 Br\n0.851981 0.857624 0.614287 Br\n0.351981 0.642376 0.885713 Br\n0.784166 0.852866 0.402903 N\n0.284166 0.647134 0.097097 N\n0.215834 0.147134 0.597097 N\n0.715834 0.352866 0.902903 N\n0.725268 0.037089 0.290049 N\n0.225268 0.462911 0.209951 N\n0.274732 0.962911 0.709951 N\n0.774732 0.537089 0.790049 N\n0.772683 0.124124 0.410998 N\n0.272683 0.375876 0.089002 N\n0.227317 0.875876 0.589002 N\n0.727317 0.624124 0.910998 N\n0.986789 0.569776 0.686817 N\n0.486789 0.930224 0.813183 N\n0.013211 0.430224 0.313183 N\n0.513211 0.069776 0.186817 N\n0.061500 0.458637 0.597228 N\n0.561500 0.041363 0.902772 N\n0.938500 0.541363 0.402772 N\n0.438500 0.958637 0.097228 N\n0.028780 0.730563 0.552821 N\n0.528780 0.769437 0.947179 N\n0.971220 0.269437 0.447179 N\n0.471220 0.230563 0.052821 N\n0.931361 0.015779 0.071614 N\n0.431361 0.484221 0.428386 N\n0.068639 0.984221 0.928386 N\n0.568639 0.515779 0.571614 N\n0.857051 0.866319 0.176418 N\n0.357051 0.633681 0.323582 N\n0.142949 0.133681 0.823582 N\n0.642949 0.366319 0.676418 N\n0.820343 0.974989 0.029516 N\n0.320343 0.525011 0.470484 N\n0.179657 0.025011 0.970484 N\n0.679657 0.474989 0.529516 N\n0.171325 0.491884 0.925405 N\n0.671325 0.008116 0.574595 N\n0.828675 0.508116 0.074595 N\n0.328675 0.991884 0.425405 N\n0.122625 0.676606 0.805326 N\n0.622625 0.823394 0.694674 N\n0.877375 0.323394 0.194674 N\n0.377375 0.176606 0.305326 N\n0.055337 0.529432 0.922079 N\n0.555337 0.970568 0.577921 N\n0.944663 0.470568 0.077921 N\n0.444663 0.029432 0.422079 N\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.270850474333187,
"density_atomic": 0.07723894423461468,
"volume": 2434.005304745578,
"volume_molar": 7.796767316896046,
"formula_full": "Cd4 H96 C16 Br24 N48",
"formula_reduced": "CdH24C4(BrN2)6",
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"updated_at": "2021-11-28T01:37:11.893000Z",
"spacegroup": 14
},
{
"id": "mp-1194856",
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"elements": [
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],
"chemical_system": "C-F-H-O-P-S",
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"volume_molar": 7.264676458309107,
"formula_full": "P12 H84 C36 S8 O24 F24",
"formula_reduced": "P3H21C9S2(OF)6",
"formula_anonymous": "A2B3C6D6E9F21",
"energy": -1027.07162194,
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"updated_at": "2021-11-28T01:37:06.147000Z",
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}
]
}