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{
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"results": [
{
"id": "mp-772128",
"created_at": "2022-09-04T14:43:16.188652Z",
"structure_string": "Mn5 Nb1 P6 O24\n1.0\n7.559836 -4.358150 0.000000\n7.559836 4.358150 0.000000\n5.047418 0.000000 7.118158\nMn Nb P O\n5 1 6 24\ndirect\n0.005117 0.005117 0.005117 Mn\n0.355439 0.355439 0.355439 Mn\n0.500330 0.500330 0.500330 Mn\n0.146703 0.146703 0.146703 Mn\n0.644582 0.644582 0.644582 Mn\n0.856038 0.856038 0.856038 Nb\n0.747838 0.045620 0.450959 P\n0.045620 0.450959 0.747838 P\n0.450959 0.747838 0.045620 P\n0.539254 0.256133 0.956656 P\n0.956656 0.539254 0.256133 P\n0.256133 0.956656 0.539254 P\n0.888440 0.489108 0.690408 O\n0.489108 0.690408 0.888440 O\n0.690408 0.888440 0.489108 O\n0.914971 0.059251 0.262643 O\n0.813819 0.992650 0.615546 O\n0.591234 0.236989 0.446189 O\n0.059251 0.262643 0.914971 O\n0.236989 0.446189 0.591234 O\n0.385931 0.194529 0.989499 O\n0.446189 0.591234 0.236989 O\n0.736200 0.088287 0.934543 O\n0.989499 0.385931 0.194529 O\n0.992650 0.615546 0.813819 O\n0.262643 0.914971 0.059251 O\n0.560401 0.412927 0.760143 O\n0.615546 0.813819 0.992650 O\n0.760143 0.560401 0.412927 O\n0.934543 0.736200 0.088287 O\n0.412927 0.760143 0.560401 O\n0.194529 0.989499 0.385931 O\n0.088287 0.934543 0.736200 O\n0.308123 0.110586 0.512926 O\n0.512926 0.308123 0.110586 O\n0.110586 0.512926 0.308123 O\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Mn5 Nb1 P6 O24",
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"updated_at": "2021-11-28T01:36:10.602000Z",
"spacegroup": 146
},
{
"id": "mp-1233785",
"created_at": "2022-09-04T14:43:16.189588Z",
"structure_string": "Mg1 Mn2 Fe2 P4 O16\n1.0\n10.222434 -0.000416 -0.003105\n-0.000242 5.987340 0.000345\n-0.001239 0.000294 5.068428\nMg Mn Fe P O\n1 2 2 4 16\ndirect\n0.056259 0.750006 0.075919 Mg\n0.238424 0.749992 0.492762 Mn\n0.302378 0.249973 0.894237 Mn\n0.716713 0.750054 0.062326 Fe\n0.769312 0.249999 0.537575 Fe\n0.092874 0.249996 0.377429 P\n0.410617 0.749984 0.937479 P\n0.600925 0.250034 0.094751 P\n0.896195 0.749993 0.595851 P\n0.042698 0.750007 0.689512 O\n0.145647 0.249974 0.663389 O\n0.145949 0.035517 0.228792 O\n0.145939 0.464525 0.228807 O\n0.330615 0.554510 0.794508 O\n0.330653 0.945484 0.794458 O\n0.387333 0.749999 0.231095 O\n0.449992 0.250006 0.135837 O\n0.550398 0.749942 0.846910 O\n0.628676 0.249980 0.798559 O\n0.668290 0.052126 0.247226 O\n0.668271 0.447974 0.247152 O\n0.826050 0.544820 0.718450 O\n0.826040 0.955088 0.718559 O\n0.895236 0.750046 0.290197 O\n0.943266 0.249975 0.366917 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Fe-Mg-Mn-O-P",
"density": 3.3496004800559507,
"density_atomic": 0.08058951190547305,
"volume": 310.2140639506986,
"volume_molar": 7.472611035370995,
"formula_full": "Mg1 Mn2 Fe2 P4 O16",
"formula_reduced": "MgMn2Fe2(PO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -199.11065566,
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"updated_at": "2021-11-28T01:36:14.091000Z",
"spacegroup": 6
},
{
"id": "mp-1078168",
"created_at": "2022-09-04T14:43:16.190619Z",
"structure_string": "In2 Cu1 Se4\n1.0\n-2.873075 2.873075 5.795184\n2.873075 -2.873075 5.795184\n2.873075 2.873075 -5.795184\nIn Cu Se\n2 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.611274 0.662378 0.532589 Se\n0.129790 0.078685 0.467411 Se\n0.921315 0.388726 0.051105 Se\n0.337622 0.870210 0.948895 Se\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Cu-In-Se",
"density": 5.28519397698197,
"density_atomic": 0.03658279579227374,
"volume": 191.34677512751486,
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"formula_full": "In2 Cu1 Se4",
"formula_reduced": "In2CuSe4",
"formula_anonymous": "AB2C4",
"energy": -28.126243559999995,
"energy_per_atom": -4.018034794285714,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:05.930000Z",
"spacegroup": 82
},
{
"id": "mp-1208124",
"created_at": "2022-09-04T14:43:16.207121Z",
"structure_string": "Tl2 Cu2 As4 Pb2 S10\n1.0\n8.026160 0.000000 0.000000\n3.568853 7.361638 0.000000\n2.567685 2.937149 8.247336\nTl Cu As Pb S\n2 2 4 2 10\ndirect\n0.805356 0.153214 0.625649 Tl\n0.194644 0.846786 0.374351 Tl\n0.381504 0.250012 0.406236 Cu\n0.618496 0.749988 0.593764 Cu\n0.595410 0.040276 0.141438 As\n0.404590 0.959724 0.858562 As\n0.953079 0.622808 0.313085 As\n0.046921 0.377192 0.686915 As\n0.745153 0.458822 0.094086 Pb\n0.254847 0.541178 0.905914 Pb\n0.866936 0.810391 0.055125 S\n0.133064 0.189609 0.944875 S\n0.682466 0.086269 0.332227 S\n0.317534 0.913731 0.667773 S\n0.370034 0.705041 0.080335 S\n0.629966 0.294959 0.919665 S\n0.678170 0.580791 0.426651 S\n0.321830 0.419209 0.573349 S\n0.854503 0.654799 0.740635 S\n0.145497 0.345201 0.259365 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Tl",
"Cu",
"As",
"Pb",
"S"
],
"chemical_system": "As-Cu-Pb-S-Tl",
"density": 5.352015332902031,
"density_atomic": 0.041042521713812265,
"volume": 487.2994924497851,
"volume_molar": 14.672930679045814,
"formula_full": "Tl2 Cu2 As4 Pb2 S10",
"formula_reduced": "TlCuAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -90.89633936,
"energy_per_atom": -4.544816968,
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"updated_at": "2021-11-28T01:36:03.415000Z",
"spacegroup": 2
},
{
"id": "mp-1368730",
"created_at": "2022-09-04T14:43:16.208276Z",
"structure_string": "Mg6 Mo4 O14\n1.0\n2.678764 -9.368059 0.000000\n2.678764 9.368059 0.000000\n0.000000 0.000000 5.414814\nMg Mo O\n6 4 14\ndirect\n0.267805 0.267805 0.277528 Mg\n0.732195 0.732195 0.777528 Mg\n0.019832 0.420185 0.197479 Mg\n0.980168 0.579815 0.697479 Mg\n0.420185 0.019832 0.197479 Mg\n0.579815 0.980168 0.697479 Mg\n0.853998 0.644257 0.246577 Mo\n0.146002 0.355743 0.746577 Mo\n0.355743 0.146002 0.746577 Mo\n0.644257 0.853998 0.246577 Mo\n0.658016 0.073757 0.325561 O\n0.341984 0.926243 0.825561 O\n0.926243 0.341984 0.825561 O\n0.073757 0.658016 0.325561 O\n0.447081 0.716546 0.929278 O\n0.552919 0.283454 0.429278 O\n0.283454 0.552919 0.429278 O\n0.716546 0.447081 0.929278 O\n0.012093 0.167479 0.075484 O\n0.987907 0.832521 0.575484 O\n0.627383 0.627383 0.153713 O\n0.372617 0.372617 0.653713 O\n0.167479 0.012093 0.075484 O\n0.832521 0.987907 0.575484 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Mg-Mo-O",
"density": 4.604492537965219,
"density_atomic": 0.08831076194507523,
"volume": 271.76755665325106,
"volume_molar": 6.819260334029802,
"formula_full": "Mg6 Mo4 O14",
"formula_reduced": "Mg3Mo2O7",
"formula_anonymous": "A2B3C7",
"energy": -180.15559448,
"energy_per_atom": -7.506483103333333,
"energy_above_hull": null,
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"band_gap": 1.8353,
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"updated_at": "2021-11-28T01:36:12.275000Z",
"spacegroup": 36
},
{
"id": "mp-1219361",
"created_at": "2022-09-04T14:43:16.209622Z",
"structure_string": "Sm1 Fe10 Re2\n1.0\n0.000000 0.000000 4.700586\n-4.354082 4.239310 2.350293\n-4.354082 -4.239310 -2.350293\nSm Fe Re\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.721899 0.778101 0.221899 Fe\n0.278101 0.221899 0.778101 Fe\n0.500000 0.767143 0.767143 Fe\n0.500000 0.232857 0.232857 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640213 0.359787 0.640213 Fe\n0.359787 0.640213 0.359787 Fe\n0.000000 0.357886 0.357886 Re\n0.000000 0.642114 0.642114 Re\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Fe",
"Re"
],
"chemical_system": "Fe-Re-Sm",
"density": 10.346441269434852,
"density_atomic": 0.07491513638661791,
"volume": 173.5296847476899,
"volume_molar": 8.038616827607798,
"formula_full": "Sm1 Fe10 Re2",
"formula_reduced": "Sm(Fe5Re)2",
"formula_anonymous": "AB2C10",
"energy": -114.46487745,
"energy_per_atom": -8.804990573076923,
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"updated_at": "2021-11-28T01:36:00.406000Z",
"spacegroup": 71
},
{
"id": "mp-1221498",
"created_at": "2022-09-04T14:43:16.214705Z",
"structure_string": "Mo2 C1\n1.0\n1.536551 -2.661384 0.000000\n1.536551 2.661384 0.000000\n0.000000 0.000000 4.652537\nMo C\n2 1\ndirect\n0.333333 0.666667 0.249935 Mo\n0.666667 0.333333 0.750065 Mo\n0.000000 0.000000 0.500000 C\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "C-Mo",
"density": 8.897585334040542,
"density_atomic": 0.07884005203408602,
"volume": 38.05172526653037,
"volume_molar": 7.638428190529814,
"formula_full": "Mo2 C1",
"formula_reduced": "Mo2C",
"formula_anonymous": "AB2",
"energy": -31.0583836,
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"updated_at": "2021-11-28T01:36:16.711000Z",
"spacegroup": 164
},
{
"id": "mp-1276032",
"created_at": "2022-09-04T14:43:16.225002Z",
"structure_string": "Li4 Ti2 Cr2 O8\n1.0\n5.179045 0.018292 -0.012383\n-1.632898 5.774748 -0.015835\n-1.654635 2.616627 5.064938\nLi Ti Cr O\n4 2 2 8\ndirect\n0.000160 0.500159 0.499345 Li\n0.998878 0.000245 0.001396 Li\n0.006662 0.000540 0.496636 Li\n0.994805 0.498686 0.003210 Li\n0.502146 0.757647 0.742117 Ti\n0.501085 0.241524 0.257382 Ti\n0.499769 0.251958 0.751566 Cr\n0.497556 0.747839 0.247079 Cr\n0.726503 0.618076 0.634824 O\n0.734940 0.149569 0.116345 O\n0.274050 0.886417 0.860586 O\n0.266449 0.346438 0.388553 O\n0.732759 0.122523 0.628911 O\n0.726698 0.616775 0.118528 O\n0.275444 0.384313 0.878076 O\n0.262096 0.877290 0.375444 O\n",
"nsites": 16,
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"elements": [
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"Ti",
"Cr",
"O"
],
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"density": 3.889126483325421,
"density_atomic": 0.10541470169688309,
"volume": 151.7814853378567,
"volume_molar": 5.712809184165308,
"formula_full": "Li4 Ti2 Cr2 O8",
"formula_reduced": "Li2TiCrO4",
"formula_anonymous": "ABC2D4",
"energy": -124.735848,
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"updated_at": "2021-11-28T01:36:04.466000Z",
"spacegroup": 8
},
{
"id": "mp-1209940",
"created_at": "2022-09-04T14:43:16.227607Z",
"structure_string": "Na1 Sm1 Cu2 F8\n1.0\n-2.747792 2.747792 5.236513\n2.747792 -2.747792 5.236513\n2.747792 2.747792 -5.236513\nNa Sm Cu F\n1 1 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.436599 0.291557 0.482175 F\n0.809382 0.954423 0.517825 F\n0.291557 0.809382 0.854958 F\n0.190618 0.708443 0.145042 F\n0.954423 0.436599 0.145042 F\n0.563401 0.045577 0.854958 F\n0.045577 0.190618 0.482175 F\n0.708443 0.563401 0.517825 F\n",
"nsites": 12,
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"elements": [
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"Sm",
"Cu",
"F"
],
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"density": 4.750394094716893,
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"volume": 158.1502515120453,
"volume_molar": 7.936692298624497,
"formula_full": "Na1 Sm1 Cu2 F8",
"formula_reduced": "NaSmCu2F8",
"formula_anonymous": "ABC2D8",
"energy": -64.4621526,
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"spacegroup": 97
},
{
"id": "mp-1213351",
"created_at": "2022-09-04T14:43:16.195166Z",
"structure_string": "Cs4 Fe4 Br16\n1.0\n7.772598 0.000000 0.000000\n0.000000 10.212965 0.000000\n0.000000 0.000000 12.601964\nCs Fe Br\n4 4 16\ndirect\n0.250000 0.658636 0.183552 Cs\n0.750000 0.341364 0.816448 Cs\n0.750000 0.158636 0.316448 Cs\n0.250000 0.841364 0.683552 Cs\n0.250000 0.191400 0.063204 Fe\n0.750000 0.808600 0.936796 Fe\n0.750000 0.691400 0.436796 Fe\n0.250000 0.308600 0.563204 Fe\n0.250000 0.401909 0.393473 Br\n0.750000 0.598091 0.606527 Br\n0.750000 0.901909 0.106527 Br\n0.250000 0.098091 0.893473 Br\n0.250000 0.032655 0.198231 Br\n0.750000 0.967345 0.801769 Br\n0.750000 0.532655 0.301769 Br\n0.250000 0.467345 0.698231 Br\n0.002880 0.325826 0.082425 Br\n0.997120 0.674174 0.917575 Br\n0.997120 0.825826 0.417575 Br\n0.502880 0.674174 0.917575 Br\n0.002880 0.174174 0.582425 Br\n0.497120 0.325826 0.082425 Br\n0.497120 0.174174 0.582425 Br\n0.502880 0.825826 0.417575 Br\n",
"nsites": 24,
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"elements": [
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"Br"
],
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"density": 3.375434515526887,
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"volume": 1000.3599236135802,
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"formula_full": "Cs4 Fe4 Br16",
"formula_reduced": "CsFeBr4",
"formula_anonymous": "ABC4",
"energy": -96.49248267,
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{
"id": "mp-777589",
"created_at": "2022-09-04T14:43:16.256780Z",
"structure_string": "Li8 Mn4 F16\n1.0\n6.129992 0.000000 0.000000\n0.000000 6.129992 0.000000\n0.000000 0.000000 8.624734\nLi Mn F\n8 4 16\ndirect\n0.000000 0.216370 0.000000 Li\n0.000000 0.783630 0.500000 Li\n0.247501 0.247501 0.625000 Li\n0.247501 0.752499 0.875000 Li\n0.216370 0.000000 0.250000 Li\n0.783630 0.000000 0.750000 Li\n0.752499 0.247501 0.375000 Li\n0.752499 0.752499 0.125000 Li\n0.227689 0.500000 0.250000 Mn\n0.500000 0.227689 0.000000 Mn\n0.500000 0.772311 0.500000 Mn\n0.772311 0.500000 0.750000 Mn\n0.003049 0.242915 0.237792 F\n0.003049 0.757085 0.262208 F\n0.242915 0.003049 0.012208 F\n0.242915 0.996951 0.487792 F\n0.248578 0.519726 0.498345 F\n0.248578 0.480274 0.001655 F\n0.519726 0.248578 0.751655 F\n0.519726 0.751422 0.748345 F\n0.480274 0.248578 0.248345 F\n0.480274 0.751422 0.251655 F\n0.751422 0.519726 0.501655 F\n0.751422 0.480274 0.998345 F\n0.757085 0.996951 0.512208 F\n0.757085 0.003049 0.987792 F\n0.996951 0.242915 0.762208 F\n0.996951 0.757085 0.737792 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9679261275979667,
"density_atomic": 0.08639577529059077,
"volume": 324.0899211312412,
"volume_molar": 6.970411156962975,
"formula_full": "Li8 Mn4 F16",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -168.17686548999998,
"energy_per_atom": -6.0063166246428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.11286549,
"band_gap": 4.0319,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.003363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.044000Z",
"spacegroup": 95
},
{
"id": "mp-760989",
"created_at": "2022-09-04T14:43:16.257374Z",
"structure_string": "Li6 Mn6 Ni2 O16\n1.0\n2.848427 -4.933621 0.000000\n2.848427 4.933621 0.000000\n0.000000 0.000000 9.539559\nLi Mn Ni O\n6 6 2 16\ndirect\n0.827606 0.172394 0.554956 Li\n0.827606 0.655211 0.554956 Li\n0.344789 0.172394 0.554956 Li\n0.655211 0.827606 0.054956 Li\n0.172394 0.344789 0.054956 Li\n0.172394 0.827606 0.054956 Li\n0.833227 0.166773 0.286153 Mn\n0.833227 0.666454 0.286153 Mn\n0.333546 0.166773 0.286153 Mn\n0.666454 0.833227 0.786153 Mn\n0.166773 0.333546 0.786153 Mn\n0.166773 0.833227 0.786153 Mn\n0.666667 0.333333 0.011025 Ni\n0.333333 0.666667 0.511025 Ni\n0.840888 0.159112 0.898827 O\n0.971905 0.485953 0.164047 O\n0.840888 0.681776 0.898827 O\n0.666667 0.333333 0.397416 O\n0.514047 0.028095 0.164047 O\n0.514047 0.485953 0.164047 O\n0.681776 0.840888 0.398827 O\n0.318224 0.159112 0.898827 O\n0.485953 0.514047 0.664047 O\n0.485953 0.971905 0.664047 O\n0.000000 0.000000 0.677806 O\n0.333333 0.666667 0.897416 O\n0.000000 0.000000 0.177806 O\n0.159112 0.318224 0.398827 O\n0.028095 0.514047 0.664047 O\n0.159112 0.840888 0.398827 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.611826673858885,
"density_atomic": 0.1118902084499958,
"volume": 268.11997596203537,
"volume_molar": 5.382187452703978,
"formula_full": "Li6 Mn6 Ni2 O16",
"formula_reduced": "Li3Mn3NiO8",
"formula_anonymous": "AB3C3D8",
"energy": -213.26008974,
"energy_per_atom": -7.108669658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.17808974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0012626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.339000Z",
"spacegroup": 186
}
]
}