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{
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"results": [
{
"id": "mp-1194230",
"created_at": "2022-09-04T14:43:18.899220Z",
"structure_string": "Zr6 Zn16 Cu7\n1.0\n0.000000 6.092609 6.092609\n6.092609 0.000000 6.092609\n6.092609 6.092609 0.000000\nZr Zn Cu\n6 16 7\ndirect\n0.695885 0.695885 0.304115 Zr\n0.304115 0.695885 0.304115 Zr\n0.695885 0.304115 0.304115 Zr\n0.304115 0.304115 0.695885 Zr\n0.695885 0.304115 0.695885 Zr\n0.304115 0.695885 0.695885 Zr\n0.880167 0.880167 0.359500 Zn\n0.880167 0.359500 0.880167 Zn\n0.359500 0.880167 0.880167 Zn\n0.880167 0.880167 0.880167 Zn\n0.119833 0.119833 0.640500 Zn\n0.119833 0.640500 0.119833 Zn\n0.640500 0.119833 0.119833 Zn\n0.119833 0.119833 0.119833 Zn\n0.667746 0.667746 0.996763 Zn\n0.667746 0.996763 0.667746 Zn\n0.996763 0.667746 0.667746 Zn\n0.667746 0.667746 0.667746 Zn\n0.332254 0.332254 0.003237 Zn\n0.332254 0.003237 0.332254 Zn\n0.003237 0.332254 0.332254 Zn\n0.332254 0.332254 0.332254 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n",
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"volume": 452.3138838763502,
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"formula_full": "Zr6 Zn16 Cu7",
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"energy": -107.20732177,
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"spacegroup": 225
},
{
"id": "mp-1224890",
"created_at": "2022-09-04T14:43:18.900304Z",
"structure_string": "Fe4 Sb12 Pb16 O52\n1.0\n0.036014 -0.035904 10.641837\n-10.605636 5.266949 5.266951\n-0.036016 -10.641837 0.035904\nFe Sb Pb O\n4 12 16 52\ndirect\n0.749615 0.999202 0.750466 Fe\n0.999536 0.499194 0.000385 Fe\n0.249621 0.999192 0.250460 Fe\n0.499534 0.499207 0.500375 Fe\n0.374518 0.750262 0.374865 Sb\n0.874518 0.750262 0.874866 Sb\n0.124520 0.250258 0.124866 Sb\n0.624518 0.250264 0.624864 Sb\n0.125136 0.750264 0.125482 Sb\n0.625134 0.750259 0.625481 Sb\n0.875134 0.250261 0.875482 Sb\n0.375135 0.250262 0.375482 Sb\n0.000414 0.999656 0.499586 Sb\n0.500409 0.999655 0.999591 Sb\n0.750409 0.499654 0.249591 Sb\n0.250414 0.499656 0.749586 Sb\n0.249319 0.998551 0.750682 Pb\n0.749320 0.998547 0.250680 Pb\n0.999319 0.498549 0.500680 Pb\n0.499319 0.498549 0.000681 Pb\n0.373182 0.751489 0.874251 Pb\n0.873183 0.751489 0.374251 Pb\n0.123185 0.251486 0.624249 Pb\n0.623182 0.251490 0.124255 Pb\n0.125751 0.751485 0.626815 Pb\n0.625745 0.751490 0.126817 Pb\n0.875749 0.251489 0.376818 Pb\n0.375750 0.251488 0.876818 Pb\n0.002039 0.998927 0.997971 Pb\n0.502034 0.998926 0.497965 Pb\n0.752031 0.498927 0.747963 Pb\n0.252035 0.498927 0.247966 Pb\n0.562098 0.624202 0.937902 O\n0.062099 0.624202 0.437901 O\n0.312098 0.124203 0.687903 O\n0.812098 0.124203 0.187903 O\n0.363182 0.627754 0.436119 O\n0.863172 0.627758 0.936118 O\n0.113172 0.127761 0.186109 O\n0.613163 0.127764 0.686106 O\n0.563891 0.627762 0.636828 O\n0.063893 0.627764 0.136837 O\n0.313881 0.127753 0.386818 O\n0.813882 0.127758 0.886828 O\n0.664226 0.427061 0.335767 O\n0.164233 0.427053 0.835759 O\n0.414233 0.927060 0.085774 O\n0.914241 0.927053 0.585766 O\n0.010923 0.124111 0.687944 O\n0.510923 0.124111 0.187945 O\n0.760924 0.624107 0.437946 O\n0.260925 0.624107 0.937946 O\n0.562056 0.624111 0.239077 O\n0.062056 0.624111 0.739077 O\n0.312054 0.124107 0.989076 O\n0.812054 0.124107 0.489075 O\n0.462622 0.822973 0.537380 O\n0.962621 0.822974 0.037381 O\n0.212619 0.322973 0.287379 O\n0.712619 0.322974 0.787379 O\n0.384219 0.872657 0.313667 O\n0.884229 0.872653 0.813668 O\n0.134237 0.372647 0.063680 O\n0.634227 0.372650 0.563678 O\n0.186322 0.872650 0.115772 O\n0.686320 0.872647 0.615764 O\n0.936333 0.372653 0.865770 O\n0.436334 0.372657 0.365781 O\n0.087366 0.070558 0.412637 O\n0.587358 0.070566 0.912645 O\n0.837354 0.570566 0.162641 O\n0.337363 0.570558 0.662634 O\n0.741125 0.376086 0.061966 O\n0.241126 0.376086 0.561964 O\n0.491122 0.876090 0.811966 O\n0.991124 0.876089 0.311965 O\n0.188035 0.876086 0.508874 O\n0.688034 0.876086 0.008875 O\n0.938035 0.376090 0.258878 O\n0.438034 0.376090 0.758876 O\n0.286504 0.679164 0.213495 O\n0.786504 0.679162 0.713494 O\n0.036506 0.179163 0.963496 O\n0.536506 0.179163 0.463496 O\n",
"nsites": 84,
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"elements": [
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"Sb",
"Pb",
"O"
],
"chemical_system": "Fe-O-Pb-Sb",
"density": 8.035532419852489,
"density_atomic": 0.06970308423159963,
"volume": 1205.111666521048,
"volume_molar": 8.639704865842774,
"formula_full": "Fe4 Sb12 Pb16 O52",
"formula_reduced": "FeSb3Pb4O13",
"formula_anonymous": "AB3C4D13",
"energy": -550.81560305,
"energy_per_atom": -6.5573286077380954,
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"updated_at": "2021-11-28T01:36:09.386000Z",
"spacegroup": 160
},
{
"id": "mp-1223177",
"created_at": "2022-09-04T14:43:18.901718Z",
"structure_string": "La3 Fe4 Ag1 O12\n1.0\n7.905068 0.000000 0.000000\n0.000000 5.544051 0.000000\n0.000000 0.020182 5.561521\nLa Fe Ag O\n3 4 1 12\ndirect\n0.000000 0.008399 0.968569 La\n0.500000 0.507639 0.532637 La\n0.500000 0.997142 0.030139 La\n0.244439 0.501547 0.005013 Fe\n0.754943 0.000305 0.498229 Fe\n0.755561 0.501547 0.005013 Fe\n0.245057 0.000305 0.498229 Fe\n0.000000 0.497702 0.481114 Ag\n0.000000 0.572095 0.022733 O\n0.000000 0.924700 0.512401 O\n0.500000 0.436219 0.984296 O\n0.500000 0.072070 0.494114 O\n0.225227 0.203618 0.204353 O\n0.784852 0.277966 0.721006 O\n0.711736 0.783156 0.782659 O\n0.300073 0.725425 0.275738 O\n0.288264 0.783156 0.782659 O\n0.699927 0.725425 0.275738 O\n0.774773 0.203618 0.204353 O\n0.215148 0.277966 0.721006 O\n",
"nsites": 20,
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"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-Fe-La-O",
"density": 6.403698336460098,
"density_atomic": 0.08205472369235843,
"volume": 243.7397763349309,
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"formula_full": "La3 Fe4 Ag1 O12",
"formula_reduced": "La3Fe4AgO12",
"formula_anonymous": "AB3C4D12",
"energy": -157.56335293,
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"updated_at": "2021-11-28T01:36:11.172000Z",
"spacegroup": 6
},
{
"id": "mp-752768",
"created_at": "2022-09-04T14:43:18.907864Z",
"structure_string": "Li2 Ag2 F8\n1.0\n-2.710685 2.710685 5.118369\n2.710685 -2.710685 5.118369\n2.710685 2.710685 -5.118369\nLi Ag F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.448924 0.318963 0.500000 F\n0.948924 0.448924 0.129961 F\n0.181037 0.051076 0.500000 F\n0.318963 0.818963 0.870039 F\n0.681037 0.181037 0.129961 F\n0.818963 0.948924 0.500000 F\n0.051076 0.551076 0.870039 F\n0.551076 0.681037 0.500000 F\n",
"nsites": 12,
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"elements": [
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"F"
],
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"density": 4.212250369595147,
"density_atomic": 0.07976852420122252,
"volume": 150.43527657261197,
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"formula_full": "Li2 Ag2 F8",
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"formula_anonymous": "ABC4",
"energy": -48.1979475,
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"updated_at": "2021-11-28T01:36:10.085000Z",
"spacegroup": 140
},
{
"id": "mp-1213451",
"created_at": "2022-09-04T14:43:18.909316Z",
"structure_string": "Cu2 Si3 H24 C8 N20 F18\n1.0\n7.635287 0.000000 0.000000\n3.317233 7.862170 0.000000\n0.407404 0.489090 12.216513\nCu Si H C N F\n2 3 24 8 20 18\ndirect\n0.269759 0.334930 0.643040 Cu\n0.730241 0.665070 0.356960 Cu\n0.188779 0.050874 0.317299 Si\n0.811221 0.949126 0.682701 Si\n0.500000 0.500000 0.000000 Si\n0.033676 0.669508 0.518205 H\n0.966324 0.330492 0.481795 H\n0.590115 0.161353 0.490649 H\n0.409885 0.838647 0.509351 H\n0.059675 0.408112 0.229599 H\n0.940325 0.591888 0.770401 H\n0.433332 0.035662 0.801913 H\n0.566668 0.964338 0.198087 H\n0.037010 0.716819 0.998127 H\n0.962990 0.283181 0.001873 H\n0.073784 0.755566 0.395098 H\n0.926216 0.244434 0.604902 H\n0.204985 0.990267 0.077938 H\n0.795015 0.009733 0.922062 H\n0.614739 0.136987 0.013100 H\n0.385261 0.863013 0.986900 H\n0.183408 0.438561 0.112652 H\n0.816592 0.561439 0.887348 H\n0.672827 0.333249 0.206806 H\n0.327173 0.666751 0.793194 H\n0.359440 0.575426 0.272666 H\n0.640560 0.424574 0.727334 H\n0.788851 0.170422 0.305040 H\n0.211149 0.829578 0.694960 H\n0.220692 0.104326 0.930702 C\n0.779308 0.895674 0.069298 C\n0.530054 0.341654 0.353049 C\n0.469946 0.658346 0.646951 C\n0.262417 0.515660 0.430777 C\n0.737583 0.484340 0.569223 C\n0.062625 0.359222 0.851281 C\n0.937375 0.640778 0.148719 C\n0.270702 0.973602 0.002115 N\n0.729298 0.026398 0.997885 N\n0.064963 0.482496 0.162168 N\n0.935037 0.517504 0.837832 N\n0.093301 0.646412 0.441137 N\n0.906699 0.353588 0.558863 N\n0.305344 0.118977 0.835526 N\n0.694656 0.881023 0.164474 N\n0.376225 0.491085 0.338640 N\n0.623775 0.508915 0.661360 N\n0.066638 0.254360 0.941268 N\n0.933362 0.745640 0.058732 N\n0.341945 0.386451 0.503224 N\n0.658055 0.613549 0.496776 N\n0.207670 0.277590 0.783587 N\n0.792330 0.722410 0.216413 N\n0.509998 0.279414 0.453004 N\n0.490002 0.720586 0.546996 N\n0.671166 0.275328 0.281971 N\n0.328834 0.724672 0.718029 N\n0.077534 0.091022 0.192248 F\n0.922466 0.908978 0.807752 F\n0.718251 0.388441 0.060709 F\n0.281749 0.611559 0.939291 F\n0.303534 0.840782 0.292057 F\n0.696466 0.159218 0.707943 F\n0.425141 0.338154 0.040110 F\n0.574859 0.661846 0.959890 F\n0.074634 0.266255 0.344785 F\n0.925366 0.733745 0.655215 F\n0.373528 0.094707 0.257207 F\n0.626472 0.905293 0.742793 F\n0.998223 0.013516 0.372892 F\n0.001777 0.986484 0.627108 F\n0.413565 0.596628 0.119831 F\n0.586435 0.403372 0.880169 F\n0.294836 0.019367 0.443012 F\n0.705164 0.980633 0.556988 F\n",
"nsites": 75,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-Cu-F-H-N-Si",
"density": 2.1595310157420378,
"density_atomic": 0.10226951716271644,
"volume": 733.3563517335363,
"volume_molar": 5.888500236505901,
"formula_full": "Cu2 Si3 H24 C8 N20 F18",
"formula_reduced": "Cu2Si3H24C8(N10F9)2",
"formula_anonymous": "A2B3C8D18E20F24",
"energy": -472.38219297,
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"updated_at": "2021-11-28T01:36:07.083000Z",
"spacegroup": 2
},
{
"id": "mp-774507",
"created_at": "2022-09-04T14:43:18.916179Z",
"structure_string": "Li6 Co10 O20\n1.0\n2.833986 0.000000 0.000000\n-0.103487 9.956126 0.000000\n-1.327267 -0.232301 12.202030\nLi Co O\n6 10 20\ndirect\n0.664627 0.251115 0.819708 Li\n0.454260 0.754469 0.903065 Li\n0.820773 0.750885 0.679446 Li\n0.204264 0.754063 0.464523 Li\n0.871750 0.251170 0.229124 Li\n0.573507 0.749649 0.245284 Li\n0.706025 0.497175 0.902348 Co\n0.392427 0.993084 0.797330 Co\n0.790945 0.999582 0.597556 Co\n0.106407 0.502471 0.702842 Co\n0.508894 0.499970 0.504351 Co\n0.911751 0.502623 0.304896 Co\n0.191135 0.005917 0.396059 Co\n0.589331 0.996780 0.197637 Co\n0.308066 0.499875 0.101618 Co\n0.994043 0.002249 0.997772 Co\n0.239615 0.596233 0.970706 O\n0.926289 0.891724 0.868047 O\n0.467679 0.096491 0.930434 O\n0.865147 0.093161 0.734948 O\n0.638809 0.604995 0.773657 O\n0.169434 0.396784 0.831869 O\n0.318377 0.891275 0.661450 O\n0.567733 0.409225 0.632307 O\n0.261267 0.087942 0.529855 O\n0.718339 0.899222 0.459800 O\n0.038456 0.609234 0.568816 O\n0.972713 0.407841 0.436925 O\n0.665093 0.100894 0.330537 O\n0.445316 0.608086 0.370422 O\n0.847871 0.599649 0.171169 O\n0.373978 0.399353 0.235037 O\n0.115568 0.894093 0.265993 O\n0.769974 0.403172 0.036312 O\n0.521100 0.902393 0.060473 O\n0.063401 0.097152 0.134207 O\n",
"nsites": 36,
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"density": 4.5866319435588245,
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"volume": 344.2866422275266,
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"formula_full": "Li6 Co10 O20",
"formula_reduced": "Li3(CoO2)5",
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"energy": -236.05175062,
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},
{
"id": "mp-1212948",
"created_at": "2022-09-04T14:43:18.921123Z",
"structure_string": "Er4 Zn4 Sn4\n1.0\n2.261044 -3.916242 0.000000\n2.261044 3.916242 0.000000\n0.000000 0.000000 15.354510\nEr Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.158734 Zn\n0.666667 0.333333 0.841266 Zn\n0.666667 0.333333 0.658734 Zn\n0.333333 0.666667 0.341266 Zn\n0.333333 0.666667 0.612907 Sn\n0.666667 0.333333 0.387093 Sn\n0.666667 0.333333 0.112907 Sn\n0.333333 0.666667 0.887093 Sn\n",
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],
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"formula_full": "Er4 Zn4 Sn4",
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},
{
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{
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"created_at": "2022-09-04T14:43:18.910119Z",
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{
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{
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{
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}