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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12128",
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"results": [
{
"id": "mp-772727",
"created_at": "2022-09-04T14:45:07.126370Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.697223 0.000000 0.000000\n0.126564 8.630509 0.000000\n0.013917 0.432860 10.000311\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498073 0.752623 0.374557 Na\n0.501927 0.247377 0.625443 Na\n0.764961 0.911618 0.126137 Li\n0.769274 0.913369 0.629015 Li\n0.970939 0.728483 0.385779 Li\n0.970332 0.730222 0.883099 Li\n0.526981 0.734391 0.881757 Li\n0.473019 0.265609 0.118243 Li\n0.029668 0.269778 0.116901 Li\n0.029061 0.271517 0.614221 Li\n0.230726 0.086631 0.370985 Li\n0.235039 0.088382 0.873863 Li\n0.246822 0.650195 0.109412 Mn\n0.245839 0.645089 0.614318 Mn\n0.754161 0.354911 0.385682 Mn\n0.753178 0.349805 0.890588 Mn\n0.752909 0.591951 0.141784 P\n0.753846 0.592498 0.645763 P\n0.246154 0.407502 0.354237 P\n0.247091 0.408049 0.858216 P\n0.248292 0.962651 0.135116 C\n0.239705 0.956808 0.639912 C\n0.760295 0.043192 0.360088 C\n0.751708 0.037349 0.864884 C\n0.778384 0.899648 0.326477 O\n0.747520 0.891946 0.834011 O\n0.246853 0.922078 0.012687 O\n0.250301 0.921366 0.515328 O\n0.244422 0.856902 0.232172 O\n0.246970 0.848510 0.734402 O\n0.930500 0.687487 0.083093 O\n0.564647 0.688527 0.096996 O\n0.927262 0.697818 0.593766 O\n0.560864 0.679202 0.599696 O\n0.768720 0.581979 0.297521 O\n0.228988 0.574477 0.405941 O\n0.758542 0.579354 0.802537 O\n0.251988 0.577356 0.905196 O\n0.748012 0.422644 0.094804 O\n0.241458 0.420646 0.197463 O\n0.771012 0.425523 0.594059 O\n0.231280 0.418021 0.702479 O\n0.439136 0.320798 0.400304 O\n0.072738 0.302182 0.406234 O\n0.435353 0.311473 0.903004 O\n0.069500 0.312513 0.916907 O\n0.753030 0.151490 0.265598 O\n0.755578 0.143098 0.767828 O\n0.749699 0.078634 0.484672 O\n0.753147 0.077922 0.987313 O\n0.252480 0.108054 0.165989 O\n0.221616 0.100352 0.673523 O\n",
"nsites": 52,
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"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7436981824682953,
"density_atomic": 0.08996191000055219,
"volume": 578.0224097029601,
"volume_molar": 6.694100603203107,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.46722948,
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"band_gap": 3.2875,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.381000Z",
"spacegroup": 2
},
{
"id": "mp-772639",
"created_at": "2022-09-04T14:45:22.692238Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.812774 0.000000 0.000000\n-0.036663 8.962663 0.000000\n-0.020245 -0.021610 10.329746\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.250115 0.917126 0.879738 Na\n0.248902 0.917647 0.380579 Na\n0.001726 0.741499 0.624180 Na\n0.498384 0.741462 0.624063 Na\n0.002322 0.740710 0.123957 Na\n0.497759 0.740590 0.123860 Na\n0.501838 0.259126 0.875372 Na\n0.998179 0.258958 0.875486 Na\n0.502624 0.258509 0.376876 Na\n0.751034 0.083720 0.120599 Na\n0.994327 0.264114 0.378686 Li\n0.751114 0.083919 0.619744 Li\n0.749990 0.638698 0.888538 Mn\n0.750152 0.638207 0.388792 Mn\n0.248380 0.359085 0.610282 Mn\n0.249135 0.360369 0.112320 Mn\n0.249941 0.588841 0.850842 P\n0.247313 0.587414 0.350722 P\n0.750063 0.407363 0.647815 P\n0.752078 0.409661 0.149935 P\n0.750044 0.941098 0.865207 C\n0.753786 0.945718 0.370868 C\n0.249277 0.059946 0.631608 C\n0.248749 0.060218 0.132897 C\n0.250327 0.916572 0.641962 O\n0.250350 0.916686 0.143207 O\n0.750245 0.879496 0.979730 O\n0.749602 0.887595 0.486570 O\n0.750212 0.856288 0.762881 O\n0.749518 0.857987 0.269646 O\n0.067184 0.681238 0.892146 O\n0.433447 0.681631 0.892316 O\n0.066316 0.681472 0.392339 O\n0.432455 0.677669 0.393476 O\n0.249696 0.571079 0.700074 O\n0.750043 0.566291 0.588117 O\n0.249534 0.572322 0.200041 O\n0.750204 0.568862 0.090850 O\n0.250016 0.430793 0.911375 O\n0.751775 0.426968 0.798355 O\n0.240140 0.426948 0.408544 O\n0.757908 0.424101 0.301304 O\n0.567130 0.313122 0.607576 O\n0.930500 0.312829 0.604538 O\n0.567222 0.318380 0.108774 O\n0.933477 0.318136 0.106093 O\n0.249382 0.144281 0.734829 O\n0.246348 0.144831 0.235991 O\n0.248217 0.123324 0.517878 O\n0.249905 0.123007 0.018974 O\n0.749738 0.084692 0.852405 O\n0.761874 0.089404 0.357045 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8523870105520257,
"density_atomic": 0.08244278448067809,
"volume": 630.7404623407293,
"volume_molar": 7.304630475467982,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.79489754,
"energy_per_atom": -7.1883634142307695,
"energy_above_hull": null,
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"energy_uncorrected": -347.88689754,
"band_gap": 3.3086,
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"is_magnetic": true,
"total_magnetization": 20.0050071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.454000Z",
"spacegroup": 1
},
{
"id": "mp-758866",
"created_at": "2022-09-04T14:40:27.265525Z",
"structure_string": "Na4 Li8 Ni4 C8 S2 O32\n1.0\n0.000000 6.881215 6.920033\n6.595784 0.000000 6.920033\n6.595784 6.881215 0.000000\nNa Li Ni C S O\n4 8 4 8 2 32\ndirect\n0.525842 0.525842 0.974158 Na\n0.275842 0.275842 0.724158 Na\n0.974158 0.974158 0.525842 Na\n0.724158 0.724158 0.275842 Na\n0.453461 0.810852 0.136475 Li\n0.650789 0.113525 0.439148 Li\n0.136475 0.599211 0.453461 Li\n0.439148 0.796539 0.650789 Li\n0.810852 0.453461 0.599211 Li\n0.113525 0.650789 0.796539 Li\n0.599211 0.136475 0.810852 Li\n0.796539 0.439148 0.113525 Li\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.284191 0.898854 0.904491 C\n0.337536 0.345509 0.351146 C\n0.898854 0.284191 0.912464 C\n0.904491 0.912464 0.284191 C\n0.345509 0.337536 0.965809 C\n0.351146 0.965809 0.337536 C\n0.912464 0.904491 0.898854 C\n0.965809 0.351146 0.345509 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.282067 0.920015 0.029194 O\n0.481277 0.220806 0.329985 O\n0.314382 0.487733 0.231265 O\n0.283380 0.018735 0.762267 O\n0.296901 0.752046 0.915190 O\n0.560726 0.565895 0.564264 O\n0.487733 0.314382 0.966620 O\n0.214137 0.334810 0.497954 O\n0.940885 0.685736 0.684105 O\n0.018735 0.283380 0.935618 O\n0.915190 0.035863 0.296901 O\n0.497954 0.953099 0.214137 O\n0.029194 0.768723 0.282067 O\n0.329985 0.967933 0.481277 O\n0.565895 0.560726 0.309115 O\n0.564264 0.309115 0.560726 O\n0.685736 0.940885 0.689274 O\n0.684105 0.689274 0.940885 O\n0.920015 0.282067 0.768723 O\n0.220806 0.481277 0.967933 O\n0.752046 0.296901 0.035863 O\n0.334810 0.214137 0.953099 O\n0.231265 0.966620 0.314382 O\n0.309115 0.564264 0.565895 O\n0.035863 0.915190 0.752046 O\n0.762267 0.935618 0.283380 O\n0.689274 0.684105 0.685736 O\n0.953099 0.497954 0.334810 O\n0.966620 0.231265 0.487733 O\n0.935618 0.762267 0.018735 O\n0.768723 0.029194 0.920015 O\n0.967933 0.329985 0.220806 O\n",
"nsites": 58,
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"elements": [
"Na",
"Li",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-S",
"density": 2.7874577284119737,
"density_atomic": 0.09233328354838029,
"volume": 628.159183460745,
"volume_molar": 6.522177624978053,
"formula_full": "Na4 Li8 Ni4 C8 S2 O32",
"formula_reduced": "Na2Li4Ni2C4SO16",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -398.97220548,
"energy_per_atom": -6.878831128965517,
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"band_gap": 2.9563,
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"is_magnetic": true,
"total_magnetization": 8.0000796,
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"updated_at": "2021-11-28T01:34:58.219000Z",
"spacegroup": 70
},
{
"id": "mp-771060",
"created_at": "2022-09-04T14:41:49.234462Z",
"structure_string": "Na10 Li2 Ni4 P4 C4 O28\n1.0\n0.142209 5.167799 -0.002394\n-8.792936 0.012440 6.595546\n8.839606 -0.025684 6.647882\nNa Li Ni P C O\n10 2 4 4 4 28\ndirect\n0.768386 0.078852 0.161001 Na\n0.768317 0.578829 0.660989 Na\n0.255400 0.111525 0.380177 Na\n0.255399 0.611545 0.880161 Na\n0.747305 0.889144 0.619975 Na\n0.747361 0.389100 0.120016 Na\n0.746571 0.130836 0.863403 Na\n0.746494 0.630873 0.363441 Na\n0.224630 0.918255 0.835652 Na\n0.224620 0.418282 0.335676 Na\n0.229848 0.864180 0.152205 Li\n0.229903 0.364127 0.652213 Li\n0.785362 0.705049 0.051024 Ni\n0.220369 0.299339 0.948828 Ni\n0.785240 0.205272 0.551025 Ni\n0.220415 0.799093 0.448888 Ni\n0.717901 0.916692 0.330408 P\n0.717974 0.416697 0.830314 P\n0.293464 0.088087 0.667049 P\n0.293418 0.588062 0.167093 P\n0.710901 0.344381 0.408639 C\n0.711062 0.844281 0.908636 C\n0.278760 0.650204 0.591455 C\n0.278933 0.150251 0.091429 C\n0.296697 0.070936 0.157810 O\n0.296652 0.570985 0.657914 O\n0.940741 0.311771 0.433336 O\n0.940983 0.811747 0.933321 O\n0.512858 0.303902 0.462054 O\n0.512979 0.803786 0.962015 O\n0.824655 0.876227 0.192475 O\n0.824831 0.376267 0.692510 O\n0.774991 0.061529 0.379378 O\n0.775137 0.561518 0.879352 O\n0.159883 0.170593 0.594426 O\n0.159877 0.670571 0.094428 O\n0.417344 0.892468 0.332015 O\n0.417423 0.392589 0.831982 O\n0.592861 0.103377 0.654225 O\n0.592790 0.603246 0.154145 O\n0.848843 0.841948 0.411034 O\n0.848811 0.341971 0.911029 O\n0.217493 0.945042 0.617200 O\n0.217408 0.444981 0.117150 O\n0.213535 0.126832 0.809338 O\n0.213529 0.626767 0.309254 O\n0.483731 0.697983 0.549911 O\n0.483932 0.198010 0.049938 O\n0.054211 0.686188 0.563004 O\n0.054425 0.186153 0.062994 O\n0.682736 0.914808 0.834062 O\n0.682612 0.414856 0.334007 O\n",
"nsites": 52,
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"elements": [
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"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-P",
"density": 3.022922359880185,
"density_atomic": 0.0861769903009944,
"volume": 603.4093302443862,
"volume_molar": 6.988107543517343,
"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
"formula_reduced": "Na5LiNi2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -353.43341403,
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"updated_at": "2021-11-28T01:35:28.458000Z",
"spacegroup": 1
},
{
"id": "mp-768847",
"created_at": "2022-09-04T14:40:13.151214Z",
"structure_string": "Na10 Li2 Ni4 P4 C4 O28\n1.0\n0.191566 5.171517 6.709526\n-0.191589 -5.171589 6.709577\n8.581503 -5.105476 0.000015\nNa Li Ni P C O\n10 2 4 4 4 28\ndirect\n0.946530 0.803452 0.915804 Na\n0.446537 0.303439 0.915780 Na\n0.266362 0.742506 0.267000 Na\n0.766426 0.242447 0.266970 Na\n0.507457 0.983580 0.266993 Na\n0.007513 0.483571 0.266967 Na\n0.986919 0.520588 0.728400 Na\n0.486887 0.020669 0.728395 Na\n0.229338 0.763085 0.728385 Na\n0.729417 0.263055 0.728386 Na\n0.563952 0.686020 0.104608 Li\n0.063924 0.186036 0.104552 Li\n0.935365 0.814584 0.343352 Ni\n0.435394 0.314695 0.343259 Ni\n0.058235 0.191710 0.651058 Ni\n0.558399 0.691856 0.651113 Ni\n0.689838 0.560156 0.411321 P\n0.189811 0.060194 0.411292 P\n0.803272 0.946755 0.582399 P\n0.303300 0.446777 0.582405 P\n0.762915 0.987049 0.060545 C\n0.262901 0.487061 0.060494 C\n0.746209 0.503769 0.946358 C\n0.246231 0.003783 0.946382 C\n0.358145 0.891756 0.082033 O\n0.858177 0.391772 0.081985 O\n0.905610 0.844360 0.118655 O\n0.405599 0.344379 0.118593 O\n0.710071 0.039874 0.155852 O\n0.210103 0.539885 0.155826 O\n0.658213 0.091765 0.429912 O\n0.158200 0.591781 0.429920 O\n0.559407 0.690551 0.448289 O\n0.059419 0.190623 0.448255 O\n0.935694 0.814212 0.548002 O\n0.435707 0.314344 0.547898 O\n0.836119 0.413915 0.563168 O\n0.336069 0.913950 0.563184 O\n0.769252 0.480773 0.828169 O\n0.269280 0.980791 0.828196 O\n0.611333 0.638658 0.923244 O\n0.111351 0.138692 0.923261 O\n0.177277 0.572668 0.915271 O\n0.677333 0.072638 0.915310 O\n0.583769 0.483051 0.308596 O\n0.083679 0.983141 0.308570 O\n0.766913 0.666239 0.308583 O\n0.266851 0.166255 0.308512 O\n0.722870 0.841473 0.682166 O\n0.222993 0.341279 0.682161 O\n0.908757 0.027119 0.682082 O\n0.408681 0.527215 0.682087 O\n",
"nsites": 52,
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"elements": [
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"density_atomic": 0.08543345166360115,
"volume": 608.6608815098894,
"volume_molar": 7.048925968381222,
"formula_full": "Na10 Li2 Ni4 P4 C4 O28",
"formula_reduced": "Na5LiNi2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -353.52836555,
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"updated_at": "2021-11-28T01:34:48.361000Z",
"spacegroup": 6
},
{
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"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.564624 0.000000 0.000000\n4.256656 7.444542 0.000000\n4.238534 2.455981 7.281927\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.989354 0.997711 0.998546 Na\n0.503170 0.512023 0.497080 Na\n0.346076 0.152269 0.743825 Li\n0.352553 0.360789 0.938633 Ti\n0.856744 0.857780 0.428955 Ti\n0.642468 0.646979 0.068657 Ti\n0.139539 0.147051 0.562893 Al\n0.457418 0.758449 0.747213 P\n0.754388 0.039515 0.747532 P\n0.033549 0.461726 0.748048 P\n0.962138 0.531882 0.257236 P\n0.248574 0.966734 0.251715 P\n0.529791 0.250346 0.260918 P\n0.279778 0.939620 0.735462 O\n0.428380 0.586847 0.762163 O\n0.629971 0.787825 0.575452 O\n0.717701 0.869358 0.921891 O\n0.924033 0.068588 0.732308 O\n0.570232 0.217563 0.759148 O\n0.864430 0.495856 0.920765 O\n0.223493 0.429477 0.760750 O\n0.996460 0.365048 0.426234 O\n0.940287 0.719549 0.262159 O\n0.492266 0.720876 0.921608 O\n0.214898 0.002759 0.420632 O\n0.785129 0.004566 0.576275 O\n0.495079 0.287402 0.085302 O\n0.067572 0.273868 0.734343 O\n0.002032 0.633469 0.577254 O\n0.778861 0.558832 0.238924 O\n0.130388 0.501971 0.079266 O\n0.422364 0.782117 0.237404 O\n0.076614 0.941080 0.261710 O\n0.286704 0.130764 0.069491 O\n0.364858 0.213830 0.436017 O\n0.556798 0.425316 0.240885 O\n0.716909 0.079162 0.263308 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-Na-O-P-Ti",
"density": 2.837337852838005,
"density_atomic": 0.07969097075479492,
"volume": 464.29350338631366,
"volume_molar": 7.5568671117457225,
"formula_full": "Na2 Li1 Ti3 Al1 P6 O24",
"formula_reduced": "Na2LiTi3Al(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.39147552,
"band_gap": 2.5088,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.823000Z",
"spacegroup": 1
},
{
"id": "mp-776523",
"created_at": "2022-09-04T14:41:03.725608Z",
"structure_string": "Na1 Li3 Ti2 Al2 P6 O24\n1.0\n8.554186 0.000000 0.000000\n4.274690 7.421714 0.000000\n4.271907 2.394259 7.059864\nNa Li Ti Al P O\n1 3 2 2 6 24\ndirect\n0.002012 0.978642 0.000773 Na\n0.745804 0.362002 0.740193 Li\n0.354757 0.143917 0.748544 Li\n0.484198 0.526893 0.489486 Li\n0.641429 0.640848 0.078132 Ti\n0.860795 0.858229 0.422822 Ti\n0.144208 0.145451 0.561892 Al\n0.351293 0.354868 0.937178 Al\n0.457230 0.748770 0.748904 P\n0.962102 0.528123 0.257979 P\n0.749830 0.042014 0.751542 P\n0.251440 0.968148 0.245826 P\n0.045106 0.459391 0.747935 P\n0.532358 0.251423 0.251285 P\n0.276615 0.927451 0.737766 O\n0.635279 0.781063 0.574696 O\n0.942429 0.719509 0.255723 O\n0.442317 0.572157 0.755833 O\n0.128665 0.487840 0.081244 O\n0.506118 0.297728 0.066791 O\n0.982449 0.373181 0.445626 O\n0.769208 0.554118 0.256327 O\n0.913855 0.080223 0.740320 O\n0.575560 0.230506 0.755435 O\n0.305327 0.122106 0.055397 O\n0.202847 0.011613 0.418670 O\n0.785136 0.006027 0.576296 O\n0.713005 0.871157 0.929411 O\n0.418539 0.773343 0.253717 O\n0.080861 0.942720 0.251372 O\n0.238869 0.421597 0.754807 O\n0.013419 0.631381 0.572540 O\n0.490834 0.712790 0.927016 O\n0.871097 0.494198 0.925722 O\n0.555059 0.421154 0.250889 O\n0.062413 0.272006 0.742916 O\n0.366756 0.207468 0.433572 O\n0.721778 0.079951 0.255424 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"Li",
"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-Na-O-P-Ti",
"density": 2.8280478407994925,
"density_atomic": 0.08478213676531735,
"volume": 448.2076230891249,
"volume_molar": 7.103077357757201,
"formula_full": "Na1 Li3 Ti2 Al2 P6 O24",
"formula_reduced": "NaLi3Ti2Al2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -294.07249494,
"energy_per_atom": -7.738749866842106,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -277.58449494,
"band_gap": 2.5061,
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"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.692000Z",
"spacegroup": 1
}
]
}