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{
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"results": [
{
"id": "mp-1280674",
"created_at": "2022-09-04T14:46:52.567450Z",
"structure_string": "Na1 Mn2 Mo2 H3 O10\n1.0\n4.317489 3.325310 -2.117028\n4.317418 -3.325065 -2.116787\n0.025561 0.000282 -7.812815\nNa Mn Mo H O\n1 2 2 3 10\ndirect\n0.502838 0.497210 0.499994 Na\n0.503530 0.994360 0.000172 Mn\n0.006145 0.494857 0.000276 Mn\n0.090075 0.082682 0.704726 Mo\n0.917166 0.909883 0.295299 Mo\n0.507927 0.494324 0.999203 H\n0.681416 0.669210 0.779859 H\n0.330718 0.318520 0.219990 H\n0.760148 0.754322 0.526532 O\n0.245837 0.239861 0.473710 O\n0.830927 0.822552 0.126552 O\n0.177423 0.168976 0.873513 O\n0.647996 0.635432 0.919677 O\n0.364227 0.351712 0.080293 O\n0.818373 0.248418 0.263263 O\n0.751597 0.181502 0.736831 O\n0.255625 0.809967 0.263600 O\n0.190033 0.744211 0.736511 O\n",
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"density": 3.616383205640115,
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"volume": 223.9670407300291,
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"formula_full": "Na1 Mn2 Mo2 H3 O10",
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"updated_at": "2021-11-28T01:37:35.495000Z",
"spacegroup": 12
},
{
"id": "mp-755055",
"created_at": "2022-09-04T14:47:10.759290Z",
"structure_string": "Zr4 Cr4 O12\n1.0\n4.953036 0.000014 0.000010\n0.000016 5.382382 0.000023\n0.000019 0.000040 9.349989\nZr Cr O\n4 4 12\ndirect\n0.047097 0.953069 0.749996 Zr\n0.452919 0.453053 0.749996 Zr\n0.547084 0.546952 0.250004 Zr\n0.952910 0.046933 0.250002 Zr\n0.999997 0.499999 0.500001 Cr\n0.499991 0.999994 0.500001 Cr\n0.999987 0.500001 0.999997 Cr\n0.500016 0.000001 0.999994 Cr\n0.184520 0.375541 0.250000 O\n0.315473 0.875544 0.250001 O\n0.684521 0.124465 0.749999 O\n0.815484 0.624455 0.749998 O\n0.210777 0.218149 0.601151 O\n0.210782 0.218159 0.898855 O\n0.289219 0.718150 0.601154 O\n0.289222 0.718152 0.898855 O\n0.710779 0.281842 0.101145 O\n0.710780 0.281846 0.398850 O\n0.789217 0.781847 0.101147 O\n0.789224 0.781846 0.398853 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Cr",
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],
"chemical_system": "Cr-O-Zr",
"density": 5.095437039969209,
"density_atomic": 0.08023666955259133,
"volume": 249.26258918175745,
"volume_molar": 7.505471991272983,
"formula_full": "Zr4 Cr4 O12",
"formula_reduced": "ZrCrO3",
"formula_anonymous": "ABC3",
"energy": -192.00054543,
"energy_per_atom": -9.6000272715,
"energy_above_hull": null,
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"energy_uncorrected": -175.76054543,
"band_gap": 1.3886000000000005,
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"updated_at": "2021-11-28T01:37:56.721000Z",
"spacegroup": 62
},
{
"id": "mp-1206894",
"created_at": "2022-09-04T14:47:04.165931Z",
"structure_string": "Lu3 Al1 C1\n1.0\n4.747567 0.000000 0.000000\n0.000000 4.747567 0.000000\n0.000000 0.000000 4.747567\nLu Al C\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Al",
"C"
],
"chemical_system": "Al-C-Lu",
"density": 8.750496135818159,
"density_atomic": 0.04672579476105806,
"volume": 107.00727565081614,
"volume_molar": 12.888257526266708,
"formula_full": "Lu3 Al1 C1",
"formula_reduced": "Lu3AlC",
"formula_anonymous": "ABC3",
"energy": -28.94710624,
"energy_per_atom": -5.789421248,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -28.94710624,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.501000Z",
"spacegroup": 221
},
{
"id": "mp-1233666",
"created_at": "2022-09-04T14:47:24.252108Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.385310 0.115635 -0.135080\n0.203521 9.039473 -1.181227\n-0.203521 0.226674 9.113507\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.275153 0.873124 0.619972 Ba\n0.781887 0.610178 0.844503 Ba\n0.275153 0.380028 0.126876 Ba\n0.793890 0.106662 0.893338 Ba\n0.323271 0.931527 0.068473 Ba\n0.781887 0.155497 0.389822 Ba\n0.958292 0.750785 0.249215 Mg\n0.268460 0.285965 0.714035 Sc\n0.512942 0.686070 0.313930 Sc\n0.232986 0.481087 0.518913 C\n0.686127 0.508650 0.491350 C\n0.230943 0.576841 0.423159 O\n0.642658 0.648802 0.535260 O\n0.235625 0.521420 0.660715 O\n0.235625 0.339285 0.478580 O\n0.767761 0.420836 0.579164 O\n0.642658 0.464740 0.351198 O\n0.556862 0.163543 0.138305 F\n0.286366 0.126512 0.873488 F\n0.818822 0.885467 0.114533 F\n0.556862 0.861695 0.836457 F\n0.503140 0.136316 0.631120 F\n0.494534 0.638904 0.091125 F\n0.038436 0.360081 0.864281 F\n0.503140 0.368880 0.863684 F\n0.038436 0.135719 0.639919 F\n0.986549 0.904668 0.415038 F\n0.040017 0.850970 0.839518 F\n0.040017 0.160482 0.149030 F\n0.986549 0.584962 0.095332 F\n0.494534 0.908875 0.361096 F\n",
"nsites": 31,
"nelements": 6,
"elements": [
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"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.170016568096642,
"density_atomic": 0.05879023990229201,
"volume": 527.2984095918177,
"volume_molar": 10.243436274471165,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.34350504,
"energy_per_atom": -6.720758227096774,
"energy_above_hull": null,
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"energy_uncorrected": -197.75350504,
"band_gap": 0.9074,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.165000Z",
"spacegroup": 8
},
{
"id": "mp-1031004",
"created_at": "2022-09-04T14:47:10.457104Z",
"structure_string": "Rb1 La1 Mg6 O8\n1.0\n9.124194 0.000000 0.000000\n0.000000 4.736932 0.000000\n0.000000 0.000000 4.736932\nRb La Mg O\n1 1 6 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.276818 -0.000000 0.500000 Mg\n0.723182 0.000000 0.500000 Mg\n0.276818 0.500000 -0.000000 Mg\n0.723182 0.500000 0.000000 Mg\n0.273024 -0.000000 0.000000 O\n0.726976 0.000000 -0.000000 O\n0.285682 0.500000 0.500000 O\n0.714318 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Mg",
"O"
],
"chemical_system": "La-Mg-O-Rb",
"density": 4.040756455929039,
"density_atomic": 0.07815039387942795,
"volume": 204.7334530992273,
"volume_molar": 7.705835455277532,
"formula_full": "Rb1 La1 Mg6 O8",
"formula_reduced": "RbLaMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -96.80953125,
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"updated_at": "2021-11-28T01:37:52.994000Z",
"spacegroup": 123
},
{
"id": "mp-39483",
"created_at": "2022-09-04T14:47:28.154194Z",
"structure_string": "Sr2 La2 Ti2 Mn2 O12\n1.0\n5.647112 -0.000004 -0.000002\n-0.000004 5.685816 -0.036653\n-0.000002 -0.043055 7.690127\nSr La Ti Mn O\n2 2 2 2 12\ndirect\n0.007229 0.998624 0.250763 Sr\n0.492773 0.498621 0.750764 Sr\n0.513077 0.511244 0.250011 La\n0.986922 0.011243 0.750017 La\n0.498146 0.001394 0.501878 Ti\n0.001851 0.501396 0.001878 Ti\n0.000882 0.502877 0.500013 Mn\n0.499113 0.002877 0.999996 Mn\n0.003977 0.578389 0.745329 O\n0.496028 0.078387 0.245332 O\n0.241597 0.224989 0.538391 O\n0.258402 0.724991 0.038393 O\n0.227227 0.242735 0.960453 O\n0.272772 0.742734 0.460449 O\n0.506998 0.938212 0.754264 O\n0.993002 0.438204 0.254258 O\n0.740193 0.241885 0.536496 O\n0.759808 0.741884 0.036495 O\n0.754387 0.259659 0.962412 O\n0.745613 0.759657 0.462407 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.72090741354165,
"density_atomic": 0.0810014803111655,
"volume": 246.90906787345637,
"volume_molar": 7.434605808271741,
"formula_full": "Sr2 La2 Ti2 Mn2 O12",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -171.74329476000003,
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"updated_at": "2021-11-28T01:38:12.218000Z",
"spacegroup": 7
},
{
"id": "mp-695074",
"created_at": "2022-09-04T14:39:16.734865Z",
"structure_string": "K2 Na6 Al8 Si8 O32\n1.0\n8.512997 0.000000 0.000000\n0.042890 10.089667 0.000000\n0.065150 4.905005 8.859305\nK Na Al Si O\n2 6 8 8 32\ndirect\n0.019350 0.006344 0.009550 K\n0.517737 0.009948 0.997634 K\n0.516097 0.559414 0.974571 Na\n0.511713 0.439718 0.563289 Na\n0.502585 0.991567 0.437859 Na\n0.018362 0.999078 0.546907 Na\n0.999141 0.562053 0.452985 Na\n0.013117 0.442350 0.003815 Na\n0.319444 0.236827 0.097091 Al\n0.818987 0.343373 0.335796 Al\n0.812076 0.903788 0.335646 Al\n0.199485 0.898325 0.337165 Al\n0.322816 0.099691 0.664443 Al\n0.315295 0.661210 0.667649 Al\n0.818650 0.763863 0.901766 Al\n0.825547 0.328860 0.761142 Al\n0.321298 0.662154 0.239573 Si\n0.682495 0.667635 0.232887 Si\n0.698185 0.240462 0.100045 Si\n0.197677 0.341375 0.336716 Si\n0.699005 0.099942 0.657706 Si\n0.702845 0.656544 0.665537 Si\n0.196428 0.760039 0.908257 Si\n0.193269 0.334484 0.760032 Si\n0.309286 0.718925 0.057559 O\n0.687353 0.712449 0.054775 O\n0.500129 0.704390 0.268784 O\n0.517221 0.299561 0.047481 O\n0.780707 0.342673 0.165982 O\n0.234759 0.337774 0.181311 O\n0.711928 0.488189 0.346887 O\n0.308587 0.476203 0.340609 O\n0.016657 0.392003 0.339171 O\n0.689802 0.059971 0.223265 O\n0.318742 0.040821 0.201880 O\n0.237652 0.178893 0.484027 O\n0.779562 0.164325 0.490704 O\n0.005152 0.957259 0.331785 O\n0.690228 0.230605 0.709753 O\n0.802689 0.773845 0.264241 O\n0.326246 0.232936 0.730027 O\n0.192649 0.746380 0.290388 O\n0.517977 0.045442 0.654051 O\n0.274824 0.838466 0.517695 O\n0.731703 0.823117 0.519386 O\n0.807042 0.959084 0.779004 O\n0.211406 0.941217 0.792169 O\n0.516437 0.613633 0.685389 O\n0.795386 0.524867 0.644232 O\n0.224841 0.514710 0.646528 O\n0.763177 0.652679 0.820802 O\n0.261791 0.652583 0.841827 O\n0.014499 0.718118 0.964485 O\n0.018477 0.291631 0.725446 O\n0.199132 0.294696 0.936690 O\n0.805955 0.263515 0.955599 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 2.5502071434364377,
"density_atomic": 0.0735917380933686,
"volume": 760.9549855848044,
"volume_molar": 8.183175062884755,
"formula_full": "K2 Na6 Al8 Si8 O32",
"formula_reduced": "KNa3Al4(SiO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -418.05643019,
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"spacegroup": 1
},
{
"id": "mp-1192091",
"created_at": "2022-09-04T14:47:03.097247Z",
"structure_string": "Cd6 B4 O12\n1.0\n6.222324 0.000000 0.000000\n0.845833 6.206479 0.000000\n1.229151 1.624828 7.276237\nCd B O\n6 4 12\ndirect\n0.270751 0.935390 0.440908 Cd\n0.729249 0.064610 0.559092 Cd\n0.625875 0.239472 0.998446 Cd\n0.374125 0.760528 0.001554 Cd\n0.867198 0.556990 0.294086 Cd\n0.132802 0.443010 0.705914 Cd\n0.620195 0.565407 0.638712 B\n0.379805 0.434593 0.361288 B\n0.088052 0.167445 0.126815 B\n0.911948 0.832555 0.873185 B\n0.608509 0.755249 0.496991 O\n0.391491 0.244751 0.503009 O\n0.463548 0.529998 0.793596 O\n0.536452 0.470002 0.206404 O\n0.307438 0.073732 0.118660 O\n0.692562 0.926268 0.881340 O\n0.793317 0.404358 0.615427 O\n0.206683 0.595642 0.384573 O\n0.989475 0.255374 0.972568 O\n0.010525 0.744626 0.027432 O\n0.977018 0.171407 0.302125 O\n0.022982 0.828593 0.697875 O\n",
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"density": 5.375809630145652,
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"volume": 280.9989829112453,
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"formula_full": "Cd6 B4 O12",
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"formula_anonymous": "A2B3C6",
"energy": -137.63090047,
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},
{
"id": "mp-1040809",
"created_at": "2022-09-04T14:47:07.597275Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.079593 -2.937978 0.000000\n5.079593 2.937978 0.000000\n3.380300 0.000000 4.796619\nMg Ni O\n2 4 8\ndirect\n0.008742 0.008742 0.008742 Mg\n0.625325 0.625325 0.625325 Mg\n0.243446 0.243446 0.243446 Ni\n0.629664 0.117228 0.629664 Ni\n0.629664 0.629664 0.117228 Ni\n0.117228 0.629664 0.629664 Ni\n0.843375 0.375340 0.375340 O\n0.375340 0.375340 0.843375 O\n0.375340 0.843375 0.375340 O\n0.370473 0.370473 0.370473 O\n0.873629 0.873629 0.873629 O\n0.869226 0.419321 0.869226 O\n0.869226 0.869226 0.419321 O\n0.419321 0.869226 0.869226 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 143.16691755730866,
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"formula_full": "Mg2 Ni4 O8",
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"energy": -87.23616342999999,
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"spacegroup": 160
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{
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"created_at": "2022-09-04T14:48:02.014791Z",
"structure_string": "Ba4 Zr8 Sn4 O24\n1.0\n8.455893 -0.000000 0.000000\n-0.000000 8.455893 0.000000\n0.000000 0.000000 8.455679\nBa Zr Sn O\n4 8 4 24\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.751434 0.751434 0.750000 Zr\n0.248566 0.751434 0.750000 Zr\n0.751434 0.751434 0.250000 Zr\n0.248566 0.751434 0.250000 Zr\n0.751434 0.248566 0.750000 Zr\n0.248566 0.248566 0.750000 Zr\n0.751434 0.248566 0.250000 Zr\n0.248566 0.248566 0.250000 Zr\n0.000000 -0.000000 0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.750164 0.749971 O\n0.500000 0.750104 0.749956 O\n0.000000 0.750164 0.250029 O\n0.500000 0.750104 0.250044 O\n0.000000 0.249836 0.749971 O\n0.500000 0.249896 0.749956 O\n0.000000 0.249836 0.250029 O\n0.500000 0.249896 0.250044 O\n0.750164 -0.000000 0.750029 O\n0.249836 -0.000000 0.750029 O\n0.750164 -0.000000 0.249971 O\n0.249836 -0.000000 0.249971 O\n0.750104 0.500000 0.750044 O\n0.249896 0.500000 0.750044 O\n0.750104 0.500000 0.249956 O\n0.249896 0.500000 0.249956 O\n0.750136 0.750116 0.000000 O\n0.249864 0.750116 -0.000000 O\n0.750116 0.750136 0.500000 O\n0.249884 0.750136 0.500000 O\n0.750136 0.249884 0.000000 O\n0.249864 0.249884 -0.000000 O\n0.750116 0.249864 0.500000 O\n0.249884 0.249864 0.500000 O\n",
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],
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"formula_full": "Ba4 Zr8 Sn4 O24",
"formula_reduced": "BaZr2SnO6",
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"updated_at": "2021-11-28T01:38:24.327000Z",
"spacegroup": 131
},
{
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"created_at": "2022-09-04T14:46:39.283293Z",
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],
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"volume": 144.37090125257367,
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"formula_full": "Li2 Sb2 S2",
"formula_reduced": "LiSbS",
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"updated_at": "2021-11-28T01:37:40.690000Z",
"spacegroup": 1
},
{
"id": "mp-23045",
"created_at": "2022-09-04T14:40:27.053995Z",
"structure_string": "B3 N3 Cl6\n1.0\n4.571307 -4.552799 0.000000\n4.571307 4.552799 0.000000\n0.036940 0.000000 6.451625\nB N Cl\n3 3 6\ndirect\n0.934688 0.182660 0.877980 B\n0.182660 0.877980 0.934688 B\n0.877980 0.934688 0.182660 B\n0.060288 0.822707 0.114536 N\n0.822707 0.114536 0.060288 N\n0.114536 0.060288 0.822707 N\n0.856814 0.397380 0.731548 Cl\n0.397380 0.731548 0.856814 Cl\n0.731548 0.856814 0.397380 Cl\n0.134044 0.610066 0.256288 Cl\n0.610066 0.256288 0.134044 Cl\n0.256288 0.134044 0.610066 Cl\n",
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"elements": [
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],
"chemical_system": "B-Cl-N",
"density": 1.775709227682592,
"density_atomic": 0.04468515496843907,
"volume": 268.5455607902792,
"volume_molar": 13.476826396268317,
"formula_full": "B3 N3 Cl6",
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"updated_at": "2021-11-28T01:35:00.835000Z",
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}
]
}