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{
"id": "jvasp-116270",
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{
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{
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{
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{
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"structure_string": "Li2 B12 H20 O4\n1.0\n4.463736 5.388645 0.022094\n-4.463736 5.388645 0.022094\n0.000000 3.479410 6.338312\nLi B H O\n2 12 20 4\ndirect\n0.361685 0.361685 0.516568 Li\n0.638315 0.638315 0.483431 Li\n0.798292 0.997148 0.221203 B\n0.949271 0.949271 0.810602 B\n0.823865 0.823865 0.084162 B\n0.176134 0.176134 0.915836 B\n0.090988 0.768694 0.968311 B\n0.050729 0.050729 0.189396 B\n0.909012 0.231305 0.031688 B\n0.768694 0.090988 0.968311 B\n0.997148 0.798292 0.221203 B\n0.201707 0.002851 0.778795 B\n0.002851 0.201707 0.778795 B\n0.231305 0.909012 0.031688 B\n0.603681 0.155403 0.946320 H\n0.087089 0.087089 0.322093 H\n0.912910 0.912910 0.677905 H\n0.698233 0.698233 0.145434 H\n0.301767 0.301767 0.854565 H\n0.155403 0.603681 0.946320 H\n0.396318 0.844596 0.053678 H\n0.844596 0.396318 0.053678 H\n0.992568 0.654111 0.379175 H\n0.721860 0.546523 0.830881 H\n0.007432 0.345889 0.620823 H\n0.654111 0.992568 0.379175 H\n0.453477 0.278140 0.169117 H\n0.546523 0.721860 0.830881 H\n0.278140 0.453477 0.169117 H\n0.757584 0.300958 0.376982 H\n0.699042 0.242416 0.623016 H\n0.242416 0.699042 0.623016 H\n0.300958 0.757584 0.376982 H\n0.345889 0.007432 0.620823 H\n0.376025 0.376025 0.242212 O\n0.337911 0.662089 0.499999 O\n0.662089 0.337911 0.499999 O\n0.623975 0.623975 0.757786 O\n",
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{
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"structure_string": "Li2 B12 H20 O4\n1.0\n4.464199 5.387480 0.018070\n-4.464199 5.387480 0.018070\n0.000000 3.480553 6.336140\nLi B H O\n2 12 20 4\ndirect\n0.361669 0.361669 0.516499 Li\n0.638330 0.638330 0.483501 Li\n0.798324 0.997157 0.221169 B\n0.949248 0.949248 0.810555 B\n0.823867 0.823867 0.084070 B\n0.176133 0.176133 0.915930 B\n0.090962 0.768707 0.968265 B\n0.050752 0.050752 0.189445 B\n0.909037 0.231293 0.031735 B\n0.768707 0.090962 0.968265 B\n0.997157 0.798324 0.221169 B\n0.201676 0.002843 0.778831 B\n0.002843 0.201676 0.778831 B\n0.231293 0.909037 0.031735 B\n0.603705 0.155356 0.946239 H\n0.087133 0.087133 0.322173 H\n0.912867 0.912867 0.677827 H\n0.698236 0.698236 0.145293 H\n0.301763 0.301763 0.854707 H\n0.155356 0.603705 0.946239 H\n0.396295 0.844644 0.053761 H\n0.844644 0.396295 0.053761 H\n0.992587 0.654158 0.379116 H\n0.721855 0.546534 0.830989 H\n0.007413 0.345841 0.620883 H\n0.654158 0.992587 0.379116 H\n0.453465 0.278145 0.169011 H\n0.546534 0.721855 0.830989 H\n0.278145 0.453465 0.169011 H\n0.757523 0.300956 0.376994 H\n0.699044 0.242476 0.623006 H\n0.242476 0.699044 0.623006 H\n0.300956 0.757523 0.376994 H\n0.345841 0.007413 0.620883 H\n0.376007 0.376007 0.242136 O\n0.337940 0.662059 0.500000 O\n0.662059 0.337940 0.500000 O\n0.623993 0.623993 0.757864 O\n",
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{
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{
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{
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{
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"structure_string": "Li1 H1 N1\n1.0\n3.626412 1.239983 0.000000\n0.979583 3.109847 0.000000\n0.000000 0.000000 2.385001\nLi H N\n1 1 1\ndirect\n0.379395 0.090875 0.000000 Li\n-0.186627 0.219085 0.000000 H\n0.014248 -0.175167 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:36:53.395864Z",
"updated_at": "2022-09-04T14:36:53.395884Z",
"structure_string": "H28 C18 O6\n1.0\n5.123639 -0.033102 -0.240263\n-0.480650 6.687884 -0.558554\n-0.008419 0.241520 12.123594\nH C O\n28 18 6\ndirect\n0.001682 0.359155 0.716449 H\n0.119838 0.480112 0.381364 H\n0.880162 0.519888 0.618636 H\n0.546113 0.878480 0.852790 H\n0.388709 0.828796 0.263670 H\n0.611291 0.171203 0.736330 H\n0.714942 0.880938 0.322518 H\n0.285058 0.119062 0.677483 H\n0.821334 0.203157 0.448873 H\n0.178666 0.796843 0.551127 H\n0.562708 0.361277 0.473230 H\n0.437292 0.638722 0.526770 H\n0.559640 0.447547 0.274848 H\n0.440361 0.552453 0.725152 H\n0.453888 0.121520 0.147211 H\n0.992377 0.825875 0.744728 H\n0.198007 0.477167 0.051178 H\n0.801993 0.522833 0.948822 H\n0.777896 0.984355 0.023416 H\n0.222104 0.015645 0.976584 H\n0.594846 0.783487 0.078021 H\n0.405154 0.216513 0.921980 H\n0.917880 0.857067 0.133538 H\n0.082120 0.142933 0.866462 H\n0.875678 0.643186 0.417819 H\n0.124322 0.356814 0.582181 H\n-0.001682 0.640844 0.283551 H\n0.007623 0.174125 0.255272 H\n0.626539 0.058772 0.184898 C\n0.095710 0.650298 0.877418 C\n0.904290 0.349702 0.122582 C\n0.735077 0.912558 0.100081 C\n0.942872 0.546057 0.350408 C\n0.264923 0.087442 0.899919 C\n0.373461 0.941228 0.815102 C\n0.057128 0.453943 0.649592 C\n0.542979 0.948224 0.287032 C\n0.647050 0.263392 0.410742 C\n0.453298 0.089535 0.376152 C\n0.546702 0.910465 0.623848 C\n0.352951 0.736608 0.589258 C\n0.731576 0.380826 0.311120 C\n0.268424 0.619174 0.688880 C\n0.829851 0.234230 0.220711 C\n0.170149 0.765770 0.779289 C\n0.457021 0.051776 0.712969 C\n0.840743 0.601249 0.880863 O\n0.762634 0.933532 0.583700 O\n0.237366 0.066468 0.416300 O\n0.260970 0.602632 0.947318 O\n0.739030 0.397368 0.052682 O\n0.159257 0.398750 0.119137 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.3589985918426037,
"density_atomic": 0.1250170536069135,
"volume": 415.94325333807393,
"volume_molar": 4.817055422642733,
"formula_full": "H28 C18 O6",
"formula_reduced": "H14(C3O)3",
"formula_anonymous": "A3B9C14",
"energy_above_hull": 4.788350403846154,
"spacegroup": 2
}
]
}