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{
"id": "mp-1202336",
"created_at": "2022-09-04T14:44:58.195260Z",
"structure_string": "Co4 C4 Br4 N16 O12\n1.0\n4.354794 0.000000 0.000000\n0.000000 9.306341 0.000000\n0.000000 0.000000 15.950924\nCo C Br N O\n4 4 4 16 12\ndirect\n0.750000 0.682433 0.377253 Co\n0.750000 0.817567 0.877253 Co\n0.250000 0.317567 0.622747 Co\n0.250000 0.182433 0.122747 Co\n0.750000 0.264318 0.457114 C\n0.750000 0.235682 0.957114 C\n0.250000 0.735682 0.542886 C\n0.250000 0.764318 0.042886 C\n0.750000 0.002994 0.224445 Br\n0.750000 0.497006 0.724445 Br\n0.250000 0.997006 0.775555 Br\n0.250000 0.502994 0.275555 Br\n0.750000 0.542441 0.296214 N\n0.750000 0.957559 0.796214 N\n0.250000 0.457559 0.703786 N\n0.250000 0.042441 0.203786 N\n0.750000 0.802089 0.998525 N\n0.750000 0.697911 0.498525 N\n0.250000 0.197911 0.001475 N\n0.250000 0.302089 0.501475 N\n0.120854 0.804340 0.361171 N\n0.379146 0.695660 0.861171 N\n0.620854 0.195660 0.638829 N\n0.879146 0.304340 0.138829 N\n0.879146 0.195660 0.638829 N\n0.620854 0.304340 0.138829 N\n0.379146 0.804340 0.361171 N\n0.120854 0.695660 0.861171 N\n0.750000 0.135976 0.461560 O\n0.750000 0.364024 0.961560 O\n0.250000 0.864024 0.538440 O\n0.250000 0.635976 0.038440 O\n0.997048 0.358746 0.456752 O\n0.502952 0.141254 0.956752 O\n0.497048 0.641254 0.543248 O\n0.002952 0.858746 0.043248 O\n0.002952 0.641254 0.543248 O\n0.497048 0.858746 0.043248 O\n0.502952 0.358746 0.456752 O\n0.997048 0.141254 0.956752 O\n",
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"formula_full": "Co4 C4 Br4 N16 O12",
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{
"id": "mp-4800",
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"structure_string": "Ca22 C4 N20\n1.0\n14.570162 0.000000 0.000000\n0.000000 14.570162 0.000000\n0.000000 0.000000 3.613799\nCa C N\n22 4 20\ndirect\n0.606339 0.881725 0.000000 Ca\n0.393661 0.118275 0.000000 Ca\n0.618275 0.106339 0.500000 Ca\n0.381725 0.893661 0.500000 Ca\n0.881725 0.606339 0.000000 Ca\n0.106339 0.618275 0.500000 Ca\n0.893661 0.381725 0.500000 Ca\n0.118275 0.393661 0.000000 Ca\n0.167252 0.832748 0.000000 Ca\n0.332748 0.332748 0.500000 Ca\n0.667252 0.667252 0.500000 Ca\n0.832748 0.167252 0.000000 Ca\n0.704788 0.480428 0.000000 Ca\n0.295212 0.519572 0.000000 Ca\n0.019572 0.204788 0.500000 Ca\n0.980428 0.795212 0.500000 Ca\n0.480428 0.704788 0.000000 Ca\n0.204788 0.019572 0.500000 Ca\n0.795212 0.980428 0.500000 Ca\n0.519572 0.295212 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.815798 0.815798 0.000000 C\n0.315798 0.684202 0.500000 C\n0.684202 0.315798 0.500000 C\n0.184202 0.184202 0.000000 C\n0.876265 0.876265 0.000000 N\n0.376265 0.623735 0.500000 N\n0.623735 0.376265 0.500000 N\n0.123735 0.123735 0.000000 N\n0.755841 0.755841 0.000000 N\n0.255841 0.744159 0.500000 N\n0.744159 0.255841 0.500000 N\n0.244159 0.244159 0.000000 N\n0.311230 0.972011 0.000000 N\n0.688770 0.027989 0.000000 N\n0.527989 0.811230 0.500000 N\n0.472011 0.188770 0.500000 N\n0.972011 0.311230 0.000000 N\n0.811230 0.527989 0.500000 N\n0.188770 0.472011 0.500000 N\n0.027989 0.688770 0.000000 N\n0.589769 0.589769 0.000000 N\n0.089769 0.910231 0.500000 N\n0.410231 0.410231 0.000000 N\n0.910231 0.089769 0.500000 N\n",
"nsites": 46,
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"elements": [
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"formula_full": "Ca22 C4 N20",
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"energy": -293.30488236,
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"updated_at": "2021-11-28T01:36:19.456000Z",
"spacegroup": 136
},
{
"id": "mp-1021720",
"created_at": "2022-09-04T14:42:29.054152Z",
"structure_string": "Ba2 Mg12 V2\n1.0\n5.261463 0.000000 0.000000\n0.000000 6.790788 0.000000\n0.000000 0.000000 11.858069\nBa Mg V\n2 12 2\ndirect\n0.500000 0.500000 0.167894 Ba\n0.500000 0.000000 0.667894 Ba\n0.000000 0.773785 0.073741 Mg\n0.000000 0.226215 0.073741 Mg\n0.000000 0.000000 0.333771 Mg\n0.500000 0.268724 0.415913 Mg\n0.500000 0.731276 0.415913 Mg\n0.500000 0.000000 0.166145 Mg\n0.000000 0.273785 0.573741 Mg\n0.000000 0.726215 0.573741 Mg\n0.000000 0.500000 0.833771 Mg\n0.500000 0.768724 0.915913 Mg\n0.500000 0.231276 0.915913 Mg\n0.500000 0.500000 0.666145 Mg\n0.000000 0.500000 0.352885 V\n0.000000 0.000000 0.852885 V\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
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"density": 2.6188640416572233,
"density_atomic": 0.037764115422517563,
"volume": 423.68263683623053,
"volume_molar": 15.946727978723384,
"formula_full": "Ba2 Mg12 V2",
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"formula_anonymous": "ABC6",
"energy": -36.31516521,
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"spacegroup": 38
},
{
"id": "mp-1026419",
"created_at": "2022-09-04T14:41:14.625930Z",
"structure_string": "Hf1 Mg14 C1\n1.0\n6.281462 -0.000000 0.000000\n-3.140731 5.439905 -0.000000\n-0.000000 -0.000000 9.848918\nHf Mg C\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.158802 0.829400 0.125000 Mg\n0.179256 0.839628 0.625000 Mg\n0.670600 0.341198 0.125000 Mg\n0.660372 0.320744 0.625000 Mg\n0.670600 0.829400 0.125000 Mg\n0.660372 0.839628 0.625000 Mg\n0.322241 0.177759 0.360498 Mg\n0.322241 0.177759 0.889502 Mg\n0.322241 0.644483 0.360498 Mg\n0.322241 0.644483 0.889502 Mg\n0.855517 0.177759 0.360498 Mg\n0.855517 0.177759 0.889502 Mg\n0.833333 0.666667 0.385672 Mg\n0.833333 0.666667 0.864328 Mg\n0.166667 0.333333 0.125000 C\n",
"nsites": 16,
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"elements": [
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"Mg",
"C"
],
"chemical_system": "C-Hf-Mg",
"density": 2.6188791868237633,
"density_atomic": 0.047542214675941226,
"volume": 336.543009387756,
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"formula_full": "Hf1 Mg14 C1",
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"formula_anonymous": "ABC14",
"energy": -36.61412057,
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"spacegroup": 187
},
{
"id": "mp-772426",
"created_at": "2022-09-04T14:42:12.092336Z",
"structure_string": "Li8 Cr12 O40\n1.0\n16.918147 0.000000 0.000000\n0.000000 6.796954 0.000000\n0.000000 5.053920 7.275358\nLi Cr O\n8 12 40\ndirect\n0.672338 0.076455 0.973476 Li\n0.394683 0.477731 0.866275 Li\n0.894683 0.522269 0.633725 Li\n0.172338 0.923545 0.526524 Li\n0.827662 0.076455 0.473476 Li\n0.105317 0.477731 0.366275 Li\n0.605317 0.522269 0.133725 Li\n0.327662 0.923545 0.026524 Li\n0.089410 0.261536 0.895576 Cr\n0.773324 0.576285 0.948201 Cr\n0.998031 0.901869 0.733780 Cr\n0.498031 0.098131 0.766220 Cr\n0.589410 0.738464 0.604424 Cr\n0.726676 0.576285 0.448201 Cr\n0.273324 0.423715 0.551799 Cr\n0.410590 0.261536 0.395576 Cr\n0.501969 0.901869 0.233780 Cr\n0.001969 0.098131 0.266220 Cr\n0.226676 0.423715 0.051799 Cr\n0.910590 0.738464 0.104424 Cr\n0.996172 0.804070 0.971882 O\n0.149240 0.477646 0.889066 O\n0.857493 0.975983 0.014083 O\n0.295204 0.629704 0.943218 O\n0.470050 0.325735 0.767947 O\n0.737625 0.838901 0.870862 O\n0.432839 0.885463 0.877701 O\n0.810760 0.575824 0.777904 O\n0.565015 0.642729 0.810947 O\n0.065015 0.357271 0.689053 O\n0.586220 0.009049 0.858513 O\n0.310760 0.424176 0.722096 O\n0.970050 0.674265 0.732053 O\n0.649240 0.522354 0.610934 O\n0.086220 0.990951 0.641487 O\n0.932839 0.114537 0.622299 O\n0.237625 0.161099 0.629138 O\n0.503828 0.804070 0.471882 O\n0.795204 0.370296 0.556782 O\n0.357493 0.024017 0.485917 O\n0.642507 0.975983 0.514083 O\n0.204796 0.629704 0.443218 O\n0.496172 0.195930 0.528118 O\n0.762375 0.838901 0.370862 O\n0.067161 0.885463 0.377701 O\n0.913780 0.009049 0.358513 O\n0.350760 0.477646 0.389066 O\n0.029950 0.325735 0.267947 O\n0.689240 0.575824 0.277904 O\n0.413780 0.990951 0.141487 O\n0.934985 0.642729 0.310947 O\n0.434985 0.357271 0.189053 O\n0.189240 0.424176 0.222096 O\n0.567161 0.114537 0.122299 O\n0.262375 0.161099 0.129138 O\n0.529950 0.674265 0.232053 O\n0.704796 0.370296 0.056782 O\n0.142507 0.024017 0.985917 O\n0.850760 0.522354 0.110934 O\n0.003828 0.195930 0.028118 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Cr-Li-O",
"density": 2.618924094616222,
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"formula_full": "Li8 Cr12 O40",
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"energy": -431.41892432,
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"spacegroup": 14
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{
"id": "mp-769500",
"created_at": "2022-09-04T14:47:19.747166Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.106422 0.000000 0.000000\n-1.476481 7.988268 0.000000\n-3.109670 -3.735917 9.121753\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.267274 0.226228 0.245611 Na\n0.975425 0.514880 0.245026 Na\n0.024575 0.485120 0.754974 Na\n0.732726 0.773772 0.754389 Na\n0.931015 0.180419 0.343549 Mn\n0.443618 0.693937 0.339329 Mn\n0.556382 0.306063 0.660671 Mn\n0.068985 0.819581 0.656451 Mn\n0.200695 0.948246 0.430054 P\n0.696677 0.448655 0.433009 P\n0.303323 0.551345 0.566991 P\n0.799305 0.051754 0.569946 P\n0.774669 0.031258 0.077600 C\n0.280798 0.524877 0.075600 C\n0.719202 0.475123 0.924400 C\n0.225331 0.968742 0.922400 C\n0.305528 0.045878 0.056453 O\n0.802198 0.560745 0.056532 O\n0.422320 0.668323 0.137115 O\n0.921178 0.174621 0.144273 O\n0.727947 0.982966 0.174811 O\n0.236007 0.482413 0.178636 O\n0.271383 0.827570 0.325470 O\n0.090264 0.033109 0.331166 O\n0.785895 0.342399 0.335946 O\n0.581925 0.525257 0.330354 O\n0.158204 0.404168 0.423467 O\n0.569649 0.321854 0.472777 O\n0.071696 0.820924 0.469164 O\n0.652304 0.908728 0.428741 O\n0.347696 0.091272 0.571259 O\n0.430351 0.678146 0.527223 O\n0.928304 0.179076 0.530836 O\n0.841796 0.595832 0.576533 O\n0.214105 0.657601 0.664054 O\n0.418075 0.474743 0.669646 O\n0.728617 0.172430 0.674530 O\n0.909736 0.966891 0.668834 O\n0.763993 0.517587 0.821364 O\n0.272053 0.017034 0.825189 O\n0.577680 0.331677 0.862885 O\n0.078822 0.825379 0.855727 O\n0.694472 0.954122 0.943547 O\n0.197802 0.439255 0.943468 O\n",
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"formula_full": "Na4 Mn4 P4 C4 O28",
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{
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"created_at": "2022-09-04T14:48:17.801779Z",
"structure_string": "Tl2 P6 N4 O24\n1.0\n-3.993426 3.993426 10.283349\n3.993426 -3.993426 10.283349\n3.993426 3.993426 -10.283349\nTl P N O\n2 6 4 24\ndirect\n0.500000 0.500000 0.000000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.000000 0.000000 P\n0.338700 0.338700 0.000000 P\n0.661300 0.661300 0.000000 P\n0.088700 0.588700 0.500000 P\n0.411300 0.911300 0.500000 P\n0.750000 0.250000 0.500000 P\n0.773233 0.773233 0.000000 N\n0.226767 0.226767 0.000000 N\n0.976767 0.476767 0.500000 N\n0.523233 0.023233 0.500000 N\n0.902008 0.974060 0.788900 O\n0.212019 0.319055 0.791417 O\n0.608527 0.703463 0.843501 O\n0.890039 0.546537 0.405064 O\n0.222361 0.930945 0.392964 O\n0.564840 0.275940 0.427948 O\n0.527639 0.420602 0.208583 O\n0.859961 0.765026 0.156499 O\n0.185160 0.113108 0.211100 O\n0.141473 0.484974 0.594936 O\n0.537981 0.829398 0.607036 O\n0.847992 0.136892 0.572052 O\n0.886892 0.097992 0.072052 O\n0.234974 0.391473 0.094936 O\n0.579398 0.787981 0.107036 O\n0.453463 0.858527 0.343501 O\n0.724060 0.152008 0.288900 O\n0.069055 0.462019 0.291417 O\n0.680945 0.472361 0.892964 O\n0.025940 0.814840 0.927948 O\n0.296537 0.140039 0.905064 O\n0.515026 0.109961 0.656499 O\n0.863108 0.435160 0.711100 O\n0.170602 0.777639 0.708583 O\n",
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{
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