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{
"id": "mp-755820",
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"structure_string": "Nd4 O8\n1.0\n5.853771 0.000000 0.000000\n0.000000 5.826146 0.000000\n0.000000 0.938056 5.831769\nNd O\n4 8\ndirect\n0.526588 0.286790 0.288242 Nd\n0.973412 0.786790 0.288242 Nd\n0.026588 0.213210 0.711758 Nd\n0.473412 0.713210 0.711758 Nd\n0.837532 0.160672 0.071395 O\n0.662468 0.660672 0.071395 O\n0.253295 0.009820 0.469440 O\n0.246705 0.509820 0.469440 O\n0.753295 0.490180 0.530560 O\n0.746705 0.990180 0.530560 O\n0.337532 0.339328 0.928605 O\n0.162468 0.839328 0.928605 O\n",
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{
"id": "mp-849632",
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"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.271403 0.000000 0.000000\n-0.065586 -9.073574 0.000000\n2.419191 4.491192 10.161176\nLi Fe B O\n5 8 8 24\ndirect\n0.647132 0.305561 0.586617 Li\n0.390423 0.045820 0.092280 Li\n0.082568 0.411741 0.839085 Li\n0.312098 0.678149 0.332251 Li\n0.581362 0.905598 0.840455 Li\n0.604054 0.592623 0.874871 Fe\n0.898677 0.891910 0.124902 Fe\n0.159651 0.482932 0.620148 Fe\n0.340763 0.035535 0.370881 Fe\n0.652819 0.973754 0.618947 Fe\n0.841982 0.508542 0.365639 Fe\n0.093991 0.092315 0.868373 Fe\n0.398535 0.399859 0.115135 Fe\n0.360694 0.364381 0.374846 B\n0.109012 0.768589 0.878457 B\n0.843669 0.842624 0.368978 B\n0.595959 0.261797 0.864629 B\n0.143938 0.146267 0.624020 B\n0.396575 0.740979 0.125638 B\n0.656004 0.641299 0.621597 B\n0.903883 0.220815 0.124777 B\n0.870522 0.790712 0.917780 O\n0.552955 0.533755 0.662322 O\n0.766820 0.084161 0.115639 O\n0.498243 0.241632 0.387985 O\n0.122691 0.388381 0.409385 O\n0.198456 0.616769 0.835159 O\n0.740726 0.384572 0.863323 O\n0.948609 0.945275 0.323512 O\n0.281686 0.890274 0.156472 O\n0.385613 0.118568 0.587322 O\n0.028199 0.284955 0.635810 O\n0.621824 0.730068 0.079106 O\n0.358683 0.285294 0.903351 O\n0.612543 0.876615 0.416737 O\n0.685974 0.105380 0.824124 O\n0.023901 0.030953 0.652176 O\n0.290208 0.618538 0.142597 O\n0.793461 0.366433 0.169530 O\n0.860023 0.599122 0.560000 O\n0.558679 0.789969 0.646620 O\n0.964962 0.707365 0.365422 O\n0.254991 0.901165 0.888372 O\n0.457911 0.475873 0.333889 O\n0.137986 0.206952 0.084884 O\n",
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"formula_full": "Li5 Fe8 B8 O24",
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},
{
"id": "mp-1180644",
"created_at": "2022-09-04T14:47:39.868019Z",
"structure_string": "Li4 Sn2 O12\n1.0\n5.739224 0.000000 0.000000\n0.000000 3.712031 0.000000\n0.000000 3.067156 9.980087\nLi Sn O\n4 2 12\ndirect\n0.497756 0.487892 0.149057 Li\n0.002244 0.487892 0.649057 Li\n0.502244 0.512108 0.850943 Li\n0.997756 0.512108 0.350943 Li\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.599677 0.460675 0.336751 O\n0.900323 0.460675 0.836751 O\n0.400323 0.539325 0.663249 O\n0.099677 0.539325 0.163249 O\n0.800771 0.726369 0.466520 O\n0.699229 0.726369 0.966520 O\n0.199229 0.273631 0.533480 O\n0.300771 0.273631 0.033480 O\n0.296965 0.785298 0.369722 O\n0.203035 0.785298 0.869722 O\n0.703035 0.214702 0.630278 O\n0.796965 0.214702 0.130278 O\n",
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"formula_full": "Li4 Sn2 O12",
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{
"id": "mp-6208",
"created_at": "2022-09-04T14:47:39.887028Z",
"structure_string": "Ca4 Be2 Si4 O14\n1.0\n7.485009 0.000000 0.000000\n0.000000 7.485009 0.000000\n0.000000 0.000000 5.043979\nCa Be Si O\n4 2 4 14\ndirect\n0.835567 0.664433 0.514552 Ca\n0.335567 0.835567 0.485448 Ca\n0.664433 0.164433 0.485448 Ca\n0.164433 0.335567 0.514552 Ca\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.647319 0.852681 0.961393 Si\n0.147319 0.647319 0.038607 Si\n0.852681 0.352681 0.038607 Si\n0.352681 0.147319 0.961393 Si\n0.164471 0.086774 0.819804 O\n0.835529 0.913226 0.819804 O\n0.913226 0.164471 0.180196 O\n0.086774 0.835529 0.180196 O\n0.664471 0.413226 0.180196 O\n0.586774 0.664471 0.819804 O\n0.413226 0.335529 0.819804 O\n0.335529 0.586774 0.180196 O\n0.500000 0.000000 0.833323 O\n0.000000 0.500000 0.166677 O\n0.359854 0.140146 0.281941 O\n0.859854 0.359854 0.718059 O\n0.140146 0.640146 0.718059 O\n0.640146 0.859854 0.281941 O\n",
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"elements": [
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],
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"density_atomic": 0.08492847350357366,
"volume": 282.59073794597424,
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"formula_full": "Ca4 Be2 Si4 O14",
"formula_reduced": "Ca2BeSi2O7",
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"energy": -187.83805211,
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{
"id": "mp-532329",
"created_at": "2022-09-04T14:47:39.978103Z",
"structure_string": "Fe12 Cu8 S40\n1.0\n5.552284 0.000000 0.000000\n0.007416 5.565151 0.000000\n0.062869 0.093690 27.848154\nFe Cu S\n12 8 40\ndirect\n0.998563 0.990800 0.198994 Fe\n0.997792 0.009235 0.399991 Fe\n0.500038 0.999343 0.700948 Fe\n0.002492 0.994674 0.799330 Fe\n0.002585 0.494834 0.100167 Fe\n0.503911 0.497665 0.001629 Fe\n0.997624 0.507711 0.499194 Fe\n0.002754 0.494091 0.700716 Fe\n0.495318 0.993635 0.099957 Fe\n0.498388 0.999956 0.299471 Fe\n0.500221 0.001894 0.498746 Fe\n0.506383 0.004456 0.901137 Fe\n0.001614 0.007145 0.001810 Cu\n0.497781 0.494675 0.198343 Cu\n0.500357 0.500585 0.599822 Cu\n0.998535 0.499994 0.299405 Cu\n0.499602 0.503340 0.400626 Cu\n0.498169 0.501814 0.799820 Cu\n0.997844 0.506992 0.899979 Cu\n0.000264 0.000188 0.599842 Cu\n0.120366 0.118250 0.080888 S\n0.382674 0.090257 0.175864 S\n0.117993 0.093162 0.274927 S\n0.124789 0.120434 0.681065 S\n0.375604 0.097102 0.375317 S\n0.113477 0.117964 0.476423 S\n0.400562 0.101345 0.575172 S\n0.385143 0.092938 0.776566 S\n0.405228 0.118566 0.976771 S\n0.119963 0.094637 0.876021 S\n0.614346 0.380870 0.077956 S\n0.905464 0.378947 0.175970 S\n0.895397 0.380550 0.379451 S\n0.598501 0.378487 0.279589 S\n0.902391 0.400146 0.575151 S\n0.616456 0.383958 0.480478 S\n0.910451 0.382217 0.776969 S\n0.624478 0.377925 0.681872 S\n0.601073 0.378144 0.880208 S\n0.878629 0.405125 0.980354 S\n0.377704 0.616412 0.119530 S\n0.398190 0.621141 0.319392 S\n0.115729 0.593329 0.024625 S\n0.375785 0.623377 0.517950 S\n0.099680 0.618976 0.219462 S\n0.383613 0.617573 0.719150 S\n0.089687 0.620449 0.422781 S\n0.097938 0.600502 0.624524 S\n0.408169 0.617545 0.924990 S\n0.104549 0.622824 0.820471 S\n0.882131 0.881115 0.122713 S\n0.594528 0.878174 0.024884 S\n0.620953 0.902417 0.223672 S\n0.878879 0.906834 0.324035 S\n0.875434 0.880936 0.518595 S\n0.886945 0.883510 0.723251 S\n0.599639 0.899836 0.624493 S\n0.614168 0.909972 0.423045 S\n0.880671 0.905535 0.921382 S\n0.622385 0.905490 0.824116 S\n",
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"density": 4.749356091702787,
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"formula_full": "Fe12 Cu8 S40",
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},
{
"id": "mp-766512",
"created_at": "2022-09-04T14:47:39.987291Z",
"structure_string": "Li5 Fe6 B6 O18\n1.0\n3.117803 8.196812 0.000000\n-3.117803 8.196812 0.000000\n0.000000 4.093144 7.160513\nLi Fe B O\n5 6 6 18\ndirect\n0.241576 0.241576 0.301177 Li\n0.400119 0.400119 0.716238 Li\n0.900677 0.900677 0.714242 Li\n0.607782 0.607782 0.981051 Li\n0.108770 0.108770 0.985144 Li\n0.169289 0.682025 0.014544 Fe\n0.682025 0.169289 0.014544 Fe\n0.997994 0.511317 0.623495 Fe\n0.511317 0.997994 0.623495 Fe\n0.814656 0.325818 0.360358 Fe\n0.325818 0.814656 0.360358 Fe\n0.083431 0.083431 0.667801 B\n0.580149 0.580149 0.674411 B\n0.416383 0.416383 0.336379 B\n0.921368 0.921368 0.331116 B\n0.002753 0.494778 0.996943 B\n0.494778 0.002753 0.996943 B\n0.437305 0.972484 0.186693 O\n0.972484 0.437305 0.186693 O\n0.041707 0.041707 0.557516 O\n0.540333 0.540333 0.559771 O\n0.596608 0.097559 0.889616 O\n0.097559 0.596608 0.889616 O\n0.676446 0.676446 0.599962 O\n0.181021 0.181021 0.582597 O\n0.522249 0.522249 0.867515 O\n0.028991 0.028991 0.861265 O\n0.885103 0.885103 0.212239 O\n0.376703 0.376703 0.221289 O\n0.446820 0.946463 0.904133 O\n0.946463 0.446820 0.904133 O\n0.513640 0.513640 0.260435 O\n0.017891 0.017891 0.260046 O\n0.358106 0.358106 0.530352 O\n0.860254 0.860254 0.525062 O\n",
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"formula_full": "Li5 Fe6 B6 O18",
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},
{
"id": "mp-1174197",
"created_at": "2022-09-04T14:47:40.072718Z",
"structure_string": "Li8 Co6 O14\n1.0\n5.101037 0.000000 0.000000\n-0.859775 5.076257 0.000000\n-2.014892 -1.980768 9.608452\nLi Co O\n8 6 14\ndirect\n0.283343 0.083128 0.570104 Li\n0.849806 0.213010 0.714501 Li\n0.430735 0.365861 0.858740 Li\n0.150194 0.786990 0.285499 Li\n0.716657 0.916872 0.429896 Li\n0.000000 0.500000 0.000000 Li\n0.569265 0.634139 0.141260 Li\n0.000000 0.500000 0.500000 Li\n0.565070 0.636988 0.638836 Co\n0.434930 0.363012 0.361164 Co\n0.141492 0.778995 0.777159 Co\n0.715302 0.925648 0.930584 Co\n0.284698 0.074352 0.069416 Co\n0.858508 0.221005 0.222841 Co\n0.380312 0.687341 0.469049 O\n0.911809 0.844798 0.617665 O\n0.504995 0.965157 0.746227 O\n0.221212 0.416554 0.192063 O\n0.751039 0.546392 0.322703 O\n0.078694 0.138248 0.900997 O\n0.649402 0.268660 0.040088 O\n0.248961 0.453608 0.677297 O\n0.778788 0.583446 0.807937 O\n0.350598 0.731340 0.959912 O\n0.088191 0.155202 0.382335 O\n0.619688 0.312659 0.530951 O\n0.921306 0.861752 0.099003 O\n0.495005 0.034843 0.253773 O\n",
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{
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"structure_string": "Sr6 La2 Mn2 Cr2 O16\n1.0\n-3.875520 -3.875542 0.000048\n-0.000072 -0.000085 12.563121\n-3.885052 3.885075 -0.000004\nSr La Mn Cr O\n6 2 2 2 16\ndirect\n0.499999 0.144614 0.000001 Sr\n0.500005 0.644618 0.500000 Sr\n0.000013 0.142092 0.500001 Sr\n0.000003 0.642091 0.999993 Sr\n0.000000 0.355838 0.999998 Sr\n0.000010 0.855843 0.499999 Sr\n0.500011 0.358863 0.500010 La\n0.499996 0.858863 0.000005 La\n0.000008 0.501675 0.499988 Mn\n0.000006 0.001678 0.000005 Mn\n0.500021 0.001877 0.499993 Cr\n0.499989 0.501866 0.000009 Cr\n0.000004 0.339803 0.499999 O\n0.999859 0.839828 0.000000 O\n0.500004 0.339005 0.999995 O\n0.500006 0.839008 0.500003 O\n0.500009 0.170367 0.500000 O\n0.500001 0.670363 0.000000 O\n0.000007 0.156403 0.999997 O\n0.000006 0.656402 0.499999 O\n0.248121 0.497364 0.741495 O\n0.248115 0.997364 0.241496 O\n0.751888 0.497361 0.258499 O\n0.751900 0.997365 0.758501 O\n0.751890 0.497363 0.741510 O\n0.751901 0.997366 0.241499 O\n0.248113 0.497362 0.258498 O\n0.248117 0.997365 0.758507 O\n",
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},
{
"id": "mp-1215763",
"created_at": "2022-09-04T14:47:39.986662Z",
"structure_string": "Zn3 P6 N12 Cl1\n1.0\n4.146422 -5.852712 0.000000\n4.146422 5.852712 0.000000\n-4.114736 0.000000 5.875032\nZn P N Cl\n3 6 12 1\ndirect\n0.001005 0.357352 0.001005 Zn\n0.001005 0.001005 0.357352 Zn\n0.357352 0.001005 0.001005 Zn\n0.498135 0.252632 0.747638 P\n0.252632 0.747638 0.498135 P\n0.747638 0.498135 0.252632 P\n0.747638 0.252632 0.498135 P\n0.498135 0.747638 0.252632 P\n0.252632 0.498135 0.747638 P\n0.441145 0.717360 0.441145 N\n0.717360 0.441145 0.441145 N\n0.441145 0.441145 0.717360 N\n0.725412 0.275493 0.725412 N\n0.998864 0.553485 0.273726 N\n0.273726 0.553485 0.998864 N\n0.273726 0.998864 0.553485 N\n0.998864 0.273726 0.553485 N\n0.725412 0.725412 0.275493 N\n0.553485 0.998864 0.273726 N\n0.275493 0.725412 0.725412 N\n0.553485 0.273726 0.998864 N\n0.025708 0.025708 0.025708 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P-Zn",
"density": 3.4102128261388014,
"density_atomic": 0.07715281825594485,
"volume": 285.148365248535,
"volume_molar": 7.805470877320774,
"formula_full": "Zn3 P6 N12 Cl1",
"formula_reduced": "Zn3P6N12Cl",
"formula_anonymous": "AB3C6D12",
"energy": -152.1286186,
"energy_per_atom": -6.914937209090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.1826186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0004918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.814000Z",
"spacegroup": 160
},
{
"id": "mp-1234401",
"created_at": "2022-09-04T14:47:40.121826Z",
"structure_string": "Mg1 Mn2 Fe2 P4 O16\n1.0\n10.237906 0.043576 0.131816\n0.026059 6.048711 -0.011973\n0.064117 -0.009494 4.890609\nMg Mn Fe P O\n1 2 2 4 16\ndirect\n0.998450 0.493949 0.005403 Mg\n0.233174 0.762443 0.485106 Mn\n0.293962 0.255507 0.947909 Mn\n0.711502 0.752554 0.034055 Fe\n0.766302 0.242176 0.520742 Fe\n0.096586 0.251681 0.419181 P\n0.408035 0.751738 0.911797 P\n0.596970 0.252859 0.076630 P\n0.899072 0.741916 0.594111 P\n0.042341 0.737172 0.687352 O\n0.107784 0.275777 0.733238 O\n0.172038 0.048597 0.301795 O\n0.159185 0.455283 0.259132 O\n0.330656 0.559768 0.763120 O\n0.334659 0.952624 0.775803 O\n0.389125 0.744451 0.217995 O\n0.452541 0.254197 0.170430 O\n0.553688 0.746979 0.826822 O\n0.610261 0.252770 0.767700 O\n0.670682 0.046262 0.205808 O\n0.670989 0.454732 0.210044 O\n0.836824 0.539123 0.758066 O\n0.819505 0.936093 0.723317 O\n0.886466 0.723067 0.279771 O\n0.952950 0.257870 0.323928 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-Mn-O-P",
"density": 3.431631306229997,
"density_atomic": 0.0825631276491807,
"volume": 302.7986064945068,
"volume_molar": 7.293983320967081,
"formula_full": "Mg1 Mn2 Fe2 P4 O16",
"formula_reduced": "MgMn2Fe2(PO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -199.52058703,
"energy_per_atom": -7.9808234812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.68058703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0171823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.766000Z",
"spacegroup": 1
},
{
"id": "mp-1147680",
"created_at": "2022-09-04T14:47:40.268583Z",
"structure_string": "Cu2 Si1 O4\n1.0\n5.087607 0.000182 0.000058\n-2.543655 3.181832 2.543832\n0.000060 -0.000129 5.087886\nCu Si O\n2 1 4\ndirect\n0.500036 0.000077 0.499968 Cu\n0.999997 0.999994 0.000000 Cu\n0.750048 0.499976 0.749954 Si\n0.705193 0.790376 0.415106 O\n0.794518 0.209663 0.705211 O\n0.415041 0.209557 0.085223 O\n0.085167 0.790357 0.794538 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-O-Si",
"density": 4.4186633473071275,
"density_atomic": 0.08498624551973488,
"volume": 82.36626947327036,
"volume_molar": 7.086018123487504,
"formula_full": "Cu2 Si1 O4",
"formula_reduced": "Cu2SiO4",
"formula_anonymous": "AB2C4",
"energy": -45.97561449,
"energy_per_atom": -6.5679449271428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.22761449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9982136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.540000Z",
"spacegroup": 121
},
{
"id": "mp-1175786",
"created_at": "2022-09-04T14:47:40.367483Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.936177 0.000000 0.000000\n-1.510224 -6.366648 0.000000\n-1.205584 0.253658 -7.612082\nLi Mn Co O\n9 2 5 16\ndirect\n0.500781 0.000634 0.000270 Li\n0.250005 0.756445 0.255317 Li\n0.881034 0.372374 0.131099 Li\n0.631347 0.128633 0.383089 Li\n0.001369 0.492201 0.495206 Li\n0.367487 0.874861 0.618972 Li\n0.121877 0.622122 0.866973 Li\n0.746976 0.254970 0.749735 Li\n0.123829 0.123251 0.373074 Li\n0.006210 0.998644 0.004399 Mn\n0.758443 0.752925 0.252182 Mn\n0.492060 0.499410 0.502716 Co\n0.249588 0.246384 0.740708 Co\n0.880338 0.884563 0.619335 Co\n0.624825 0.627266 0.875672 Co\n0.367321 0.370615 0.131983 Co\n0.170719 0.939534 0.817079 O\n0.942175 0.708130 0.073638 O\n0.550658 0.337031 0.936618 O\n0.293230 0.063225 0.167155 O\n0.680045 0.454525 0.312761 O\n0.032181 0.803161 0.428676 O\n0.792221 0.579297 0.691278 O\n0.430579 0.196371 0.573513 O\n0.820179 0.041612 0.180783 O\n0.577273 0.806835 0.427738 O\n0.206394 0.437860 0.303963 O\n0.936008 0.172244 0.573630 O\n0.312662 0.556858 0.679150 O\n0.710717 0.922910 0.828747 O\n0.474273 0.683755 0.066709 O\n0.067198 0.291352 0.937834 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.173180175798947,
"density_atomic": 0.11123176772733188,
"volume": 287.68759729183876,
"volume_molar": 5.414047518117649,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.81698461,
"energy_per_atom": -6.5255307690625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.29898461,
"band_gap": 0.3917000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.208000Z",
"spacegroup": 1
}
]
}