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{
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"results": [
{
"id": "mp-1303707",
"created_at": "2022-09-04T14:45:12.019027Z",
"structure_string": "Mg2 Co4 O8\n1.0\n-1.523393 4.924579 -2.667667\n-0.053065 -0.119451 5.979203\n5.175612 -0.078016 -2.626241\nMg Co O\n2 4 8\ndirect\n0.631167 0.749997 0.381164 Mg\n0.368841 0.250014 0.618844 Mg\n0.000004 0.500003 0.500001 Co\n0.000000 0.000002 0.000000 Co\n0.999997 0.499999 0.999998 Co\n0.499996 0.999998 0.999997 Co\n0.782129 0.508018 0.747573 O\n0.239561 0.992014 0.774143 O\n0.225862 0.970488 0.214979 O\n0.217872 0.491980 0.252433 O\n0.755497 0.470513 0.244640 O\n0.760443 0.007986 0.225853 O\n0.244505 0.529483 0.755362 O\n0.774127 0.029505 0.785013 O\n",
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"volume": 148.86109368941723,
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"formula_full": "Mg2 Co4 O8",
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"spacegroup": 15
},
{
"id": "mp-1003771",
"created_at": "2022-09-04T14:45:12.043481Z",
"structure_string": "Mg2 Mn12 O24\n1.0\n2.904163 4.946961 0.000000\n-2.904163 4.946961 0.000000\n0.000000 0.904109 14.464567\nMg Mn O\n2 12 24\ndirect\n0.761465 0.509551 0.187058 Mg\n0.509551 0.761465 0.687058 Mg\n0.241509 0.991144 0.488810 Mn\n0.743170 0.494863 0.491162 Mn\n0.492558 0.243835 0.160794 Mn\n0.028205 0.778708 0.158744 Mn\n0.488429 0.243587 0.841456 Mn\n0.992228 0.739163 0.841385 Mn\n0.494863 0.743170 0.991162 Mn\n0.991144 0.241509 0.988810 Mn\n0.243835 0.492558 0.660794 Mn\n0.778708 0.028205 0.658744 Mn\n0.243587 0.488429 0.341456 Mn\n0.739163 0.992228 0.341385 Mn\n0.346574 0.096846 0.935201 O\n0.841370 0.593588 0.933009 O\n0.656339 0.406526 0.066161 O\n0.161467 0.913802 0.062158 O\n0.593588 0.841370 0.433009 O\n0.096846 0.346574 0.435201 O\n0.406526 0.656339 0.566161 O\n0.913802 0.161467 0.562158 O\n0.834775 0.084942 0.892256 O\n0.334343 0.586293 0.892661 O\n0.675050 0.889148 0.115716 O\n0.138777 0.426400 0.115811 O\n0.586293 0.334343 0.392661 O\n0.084942 0.834775 0.392256 O\n0.426400 0.138777 0.615811 O\n0.889148 0.675050 0.615716 O\n0.656418 0.908185 0.774172 O\n0.145756 0.395910 0.777874 O\n0.839510 0.122948 0.222571 O\n0.372892 0.590563 0.222299 O\n0.395910 0.145756 0.277874 O\n0.908185 0.656418 0.274172 O\n0.590563 0.372892 0.722299 O\n0.122948 0.839510 0.722571 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.362325012804869,
"density_atomic": 0.09142999349053015,
"volume": 415.61853555131063,
"volume_molar": 6.586614009355412,
"formula_full": "Mg2 Mn12 O24",
"formula_reduced": "MgMn6O12",
"formula_anonymous": "AB6C12",
"energy": -307.3695989800001,
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"updated_at": "2021-11-28T01:36:56.960000Z",
"spacegroup": 9
},
{
"id": "mp-996978",
"created_at": "2022-09-04T14:45:12.056847Z",
"structure_string": "Cu1 Au1 O2\n1.0\n1.424124 3.148048 0.000000\n-1.424124 3.148048 0.000000\n0.000000 0.863720 6.119749\nCu Au O\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Au\n0.086745 0.086745 0.170223 O\n0.913255 0.913255 0.829777 O\n",
"nsites": 4,
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"elements": [
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"Au",
"O"
],
"chemical_system": "Au-Cu-O",
"density": 8.851952831666695,
"density_atomic": 0.07289659359749458,
"volume": 54.87224851803608,
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"formula_full": "Cu1 Au1 O2",
"formula_reduced": "CuAuO2",
"formula_anonymous": "ABC2",
"energy": -20.0610624,
"energy_per_atom": -5.0152656,
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"updated_at": "2021-11-28T01:36:52.442000Z",
"spacegroup": 12
},
{
"id": "mp-4959",
"created_at": "2022-09-04T14:45:11.704693Z",
"structure_string": "Ca4 Ga8 O16\n1.0\n3.030829 0.000000 0.000000\n0.000000 9.239360 0.000000\n0.000000 0.000000 10.697688\nCa Ga O\n4 8 16\ndirect\n0.750000 0.257231 0.845816 Ca\n0.250000 0.742769 0.154184 Ca\n0.750000 0.757231 0.654184 Ca\n0.250000 0.242769 0.345816 Ca\n0.250000 0.564740 0.388509 Ga\n0.750000 0.435260 0.611491 Ga\n0.250000 0.064740 0.111491 Ga\n0.750000 0.935260 0.888509 Ga\n0.750000 0.918100 0.395627 Ga\n0.250000 0.081900 0.604373 Ga\n0.750000 0.418100 0.104373 Ga\n0.250000 0.581900 0.895627 Ga\n0.250000 0.582264 0.572070 O\n0.750000 0.417736 0.427930 O\n0.250000 0.082264 0.927930 O\n0.750000 0.917736 0.072070 O\n0.250000 0.472494 0.216441 O\n0.750000 0.527506 0.783559 O\n0.250000 0.972494 0.283559 O\n0.750000 0.027506 0.716441 O\n0.250000 0.882232 0.522769 O\n0.750000 0.117768 0.477231 O\n0.250000 0.382232 0.977231 O\n0.750000 0.617768 0.022769 O\n0.750000 0.704097 0.338125 O\n0.250000 0.295903 0.661875 O\n0.750000 0.204097 0.161875 O\n0.250000 0.795903 0.838125 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-O",
"density": 5.399497278390785,
"density_atomic": 0.09346839400882823,
"volume": 299.56650370343755,
"volume_molar": 6.44297018672558,
"formula_full": "Ca4 Ga8 O16",
"formula_reduced": "Ca(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -183.89488748,
"energy_per_atom": -6.5676745528571425,
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"updated_at": "2021-11-28T01:36:54.197000Z",
"spacegroup": 62
},
{
"id": "mp-1110820",
"created_at": "2022-09-04T14:45:11.708414Z",
"structure_string": "Rb2 Ce1 Ag1 Br6\n1.0\n0.000000 5.758847 5.758847\n5.758847 0.000000 5.758847\n5.758847 5.758847 0.000000\nRb Ce Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.751229 0.248771 0.248771 Br\n0.248771 0.248771 0.751229 Br\n0.248771 0.751229 0.751229 Br\n0.248771 0.751229 0.248771 Br\n0.751229 0.248771 0.751229 Br\n0.751229 0.751229 0.248771 Br\n",
"nsites": 10,
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"elements": [
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"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ce-Rb",
"density": 3.905305880286723,
"density_atomic": 0.026179622690188073,
"volume": 381.97647530450945,
"volume_molar": 23.0031610129242,
"formula_full": "Rb2 Ce1 Ag1 Br6",
"formula_reduced": "Rb2CeAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.98397574,
"energy_per_atom": -3.8983975739999996,
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"total_magnetization": 0.9967415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.861000Z",
"spacegroup": 225
},
{
"id": "mp-1224357",
"created_at": "2022-09-04T14:45:11.712628Z",
"structure_string": "Ho4 Mn1 Ge8\n1.0\n0.000000 0.000000 4.000958\n4.188095 0.000000 0.000000\n0.000000 15.893984 0.000000\nHo Mn Ge\n4 1 8\ndirect\n0.250000 0.000000 0.100521 Ho\n0.250000 0.500000 0.607105 Ho\n0.750000 0.500000 0.398926 Ho\n0.750000 0.000000 0.896530 Ho\n0.250000 0.000000 0.310781 Mn\n0.250000 0.000000 0.460020 Ge\n0.250000 0.500000 0.945720 Ge\n0.750000 0.500000 0.053960 Ge\n0.750000 0.000000 0.566013 Ge\n0.250000 0.500000 0.240449 Ge\n0.250000 0.000000 0.749067 Ge\n0.750000 0.000000 0.235351 Ge\n0.750000 0.500000 0.753557 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"Ge"
],
"chemical_system": "Ge-Ho-Mn",
"density": 8.079172025249262,
"density_atomic": 0.04881238904645652,
"volume": 266.3258294452138,
"volume_molar": 12.337320253406387,
"formula_full": "Ho4 Mn1 Ge8",
"formula_reduced": "Ho4MnGe8",
"formula_anonymous": "AB4C8",
"energy": -71.71419219,
"energy_per_atom": -5.5164763223076925,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:55.146000Z",
"spacegroup": 25
},
{
"id": "mp-1218816",
"created_at": "2022-09-04T14:45:11.732207Z",
"structure_string": "Sr2 La3 Fe1 Co4 O15\n1.0\n11.247002 -2.749645 0.000000\n11.247002 2.749645 0.000000\n10.574774 0.000000 4.714845\nSr La Fe Co O\n2 3 1 4 15\ndirect\n0.700163 0.700163 0.700163 Sr\n0.500100 0.500100 0.500100 Sr\n0.099813 0.099813 0.099813 La\n0.899564 0.899564 0.899564 La\n0.299257 0.299257 0.299257 La\n0.399627 0.399627 0.399627 Fe\n0.800070 0.800070 0.800070 Co\n0.198481 0.198481 0.198481 Co\n0.599966 0.599966 0.599966 Co\n0.999801 0.999801 0.999801 Co\n0.997590 0.997590 0.506272 O\n0.804519 0.804519 0.286874 O\n0.195747 0.195747 0.706285 O\n0.603395 0.603395 0.095542 O\n0.398371 0.398371 0.908942 O\n0.506272 0.997590 0.997590 O\n0.286874 0.804519 0.804519 O\n0.706285 0.195747 0.195747 O\n0.095542 0.603395 0.603395 O\n0.908942 0.398371 0.398371 O\n0.603395 0.095542 0.603395 O\n0.398371 0.908942 0.398371 O\n0.804519 0.286874 0.804519 O\n0.195747 0.706285 0.195747 O\n0.997590 0.506272 0.997590 O\n",
"nsites": 25,
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"elements": [
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"La",
"Fe",
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"O"
],
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"density_atomic": 0.0857292834869274,
"volume": 291.6156415072823,
"volume_molar": 7.02460176389821,
"formula_full": "Sr2 La3 Fe1 Co4 O15",
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"energy": -189.04876615,
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"updated_at": "2021-11-28T01:36:52.796000Z",
"spacegroup": 160
},
{
"id": "mp-1235752",
"created_at": "2022-09-04T14:45:11.760302Z",
"structure_string": "Li1 Mn2 V4 O8\n1.0\n5.461594 -0.047159 3.241436\n1.829869 5.149198 3.147954\n0.077985 -0.059257 6.347869\nLi Mn V O\n1 2 4 8\ndirect\n0.372768 0.377221 0.372757 Li\n0.131226 0.119489 0.129826 Mn\n0.874752 0.875356 0.874689 Mn\n0.517872 0.507071 0.968383 V\n0.508435 0.978335 0.506155 V\n0.507344 0.507149 0.507022 V\n0.967778 0.506464 0.518974 V\n0.715315 0.259508 0.266233 O\n0.728323 0.755018 0.733232 O\n0.266976 0.258597 0.264291 O\n0.265345 0.259976 0.714345 O\n0.729876 0.283517 0.731674 O\n0.290064 0.738493 0.732903 O\n0.732498 0.738679 0.289909 O\n0.266428 0.710128 0.264608 O\n",
"nsites": 15,
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"elements": [
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"Mn",
"V",
"O"
],
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"density": 4.174833024184714,
"density_atomic": 0.08407038199449592,
"volume": 178.42193224460487,
"volume_molar": 7.163213270987956,
"formula_full": "Li1 Mn2 V4 O8",
"formula_reduced": "LiMn2V4O8",
"formula_anonymous": "AB2C4D8",
"energy": -126.72828183,
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"updated_at": "2021-11-28T01:36:51.285000Z",
"spacegroup": 44
},
{
"id": "mp-1078997",
"created_at": "2022-09-04T14:45:11.763371Z",
"structure_string": "Nd2 Fe2 Ge4\n1.0\n2.171764 -8.160111 0.000000\n2.171764 8.160111 0.000000\n0.000000 0.000000 4.356759\nNd Fe Ge\n2 2 4\ndirect\n0.894692 0.105308 0.250000 Nd\n0.105308 0.894692 0.750000 Nd\n0.689012 0.310988 0.250000 Fe\n0.310988 0.689012 0.750000 Fe\n0.546543 0.453457 0.250000 Ge\n0.453457 0.546543 0.750000 Ge\n0.250648 0.749352 0.250000 Ge\n0.749352 0.250648 0.750000 Ge\n",
"nsites": 8,
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],
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"density": 7.427757257905728,
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"volume": 154.4195309301587,
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"formula_full": "Nd2 Fe2 Ge4",
"formula_reduced": "NdFeGe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:52.656000Z",
"spacegroup": 63
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{
"id": "mp-1214801",
"created_at": "2022-09-04T14:45:11.765240Z",
"structure_string": "Ba8 Yb4 Cl28\n1.0\n-5.956111 0.000000 0.053737\n-0.026302 0.000000 -11.169636\n0.000000 -16.719141 0.000000\nBa Yb Cl\n8 4 28\ndirect\n0.248913 0.944446 0.787730 Ba\n0.751087 0.055554 0.212270 Ba\n0.751087 0.555554 0.287730 Ba\n0.248913 0.444446 0.712270 Ba\n0.745246 0.681700 0.936660 Ba\n0.254754 0.318300 0.063340 Ba\n0.254754 0.818300 0.436660 Ba\n0.745246 0.181700 0.563340 Ba\n0.728660 0.698928 0.615832 Yb\n0.271340 0.301072 0.384168 Yb\n0.271340 0.801072 0.115832 Yb\n0.728660 0.198928 0.884168 Yb\n0.284813 0.631601 0.573666 Cl\n0.715187 0.368399 0.426334 Cl\n0.715187 0.868399 0.073666 Cl\n0.284813 0.131601 0.926334 Cl\n0.995131 0.919816 0.604453 Cl\n0.004869 0.080184 0.395547 Cl\n0.004869 0.580184 0.104453 Cl\n0.995131 0.419816 0.895547 Cl\n0.759193 0.720672 0.453187 Cl\n0.240807 0.279328 0.546813 Cl\n0.240807 0.779328 0.953187 Cl\n0.759193 0.220672 0.046813 Cl\n0.754621 0.956108 0.856909 Cl\n0.245379 0.043892 0.143091 Cl\n0.245379 0.543892 0.356909 Cl\n0.754621 0.456108 0.643091 Cl\n0.993357 0.691542 0.759275 Cl\n0.006643 0.308458 0.240725 Cl\n0.006643 0.808458 0.259275 Cl\n0.993357 0.191542 0.740725 Cl\n0.498318 0.692297 0.763023 Cl\n0.501682 0.307703 0.236977 Cl\n0.501682 0.807703 0.263023 Cl\n0.498318 0.192297 0.736977 Cl\n0.497964 0.923245 0.604974 Cl\n0.502036 0.076755 0.395026 Cl\n0.502036 0.576755 0.104974 Cl\n0.497964 0.423245 0.895026 Cl\n",
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"elements": [
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],
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"volume": 1112.3078191332647,
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"formula_full": "Ba8 Yb4 Cl28",
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"energy": -178.53797905,
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},
{
"id": "mp-1233221",
"created_at": "2022-09-04T14:45:11.772277Z",
"structure_string": "Mg1 Cr4 Hg4 H4 O18\n1.0\n5.071962 2.952078 -3.188186\n-4.990360 2.667689 3.069542\n0.267184 -0.334683 15.492908\nMg Cr Hg H O\n1 4 4 4 18\ndirect\n0.681471 0.303907 0.363637 Mg\n0.732185 0.325519 0.595720 Cr\n0.362681 0.744827 0.904973 Cr\n0.277059 0.664870 0.417124 Cr\n0.664033 0.241191 0.095075 Cr\n0.949405 0.935130 0.631263 Hg\n0.935703 0.962320 0.855617 Hg\n0.039982 0.004218 0.404760 Hg\n0.056444 0.054625 0.105574 Hg\n0.543032 0.392570 0.797301 H\n0.404123 0.549436 0.716843 H\n0.308272 0.458685 0.240948 H\n0.565260 0.655533 0.201883 H\n0.970683 0.215347 0.671010 O\n0.242676 0.959966 0.843507 O\n0.992667 0.696305 0.375352 O\n0.791043 0.023804 0.153143 O\n0.523838 0.164351 0.662228 O\n0.213637 0.521371 0.839980 O\n0.467752 0.919519 0.336867 O\n0.806297 0.450055 0.165839 O\n0.948462 0.692246 0.578656 O\n0.708588 0.943510 0.922537 O\n0.022832 0.315690 0.397423 O\n0.320614 0.042863 0.074820 O\n0.575103 0.248972 0.477386 O\n0.302570 0.579434 0.014992 O\n0.419523 0.649403 0.536319 O\n0.734648 0.421122 0.988836 O\n0.582406 0.577756 0.757265 O\n0.457013 0.465455 0.239790 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"Hg",
"H",
"O"
],
"chemical_system": "Cr-H-Hg-Mg-O",
"density": 4.979120843548674,
"density_atomic": 0.07006517913983762,
"volume": 442.4451686354719,
"volume_molar": 8.595055110015318,
"formula_full": "Mg1 Cr4 Hg4 H4 O18",
"formula_reduced": "MgCr4Hg4(H2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -186.89800198,
"energy_per_atom": -6.0289678058064515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.53600198,
"band_gap": 0.4843999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.688000Z",
"spacegroup": 1
},
{
"id": "mp-760326",
"created_at": "2022-09-04T14:45:11.714752Z",
"structure_string": "Li4 V2 O2 F10\n1.0\n5.293672 0.000000 0.000000\n0.000000 5.097140 0.000000\n0.000000 4.860684 7.582541\nLi V O F\n4 2 2 10\ndirect\n0.813479 0.742008 0.247162 Li\n0.754455 0.512592 0.997849 Li\n0.186521 0.742008 0.747162 Li\n0.245545 0.512592 0.497849 Li\n0.735972 0.026647 0.497301 V\n0.264028 0.026647 0.997301 V\n0.583191 0.344791 0.446149 O\n0.416809 0.344791 0.946149 O\n0.295879 0.080664 0.774523 F\n0.546786 0.760900 0.079022 F\n0.055166 0.657221 0.048719 F\n0.048244 0.227773 0.438022 F\n0.814436 0.874032 0.732585 F\n0.704121 0.080664 0.274523 F\n0.453214 0.760900 0.579022 F\n0.944834 0.657221 0.548719 F\n0.951756 0.227773 0.938022 F\n0.185564 0.874032 0.232585 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.853884892842377,
"density_atomic": 0.08797801256593175,
"volume": 204.5965744737708,
"volume_molar": 6.845052058304838,
"formula_full": "Li4 V2 O2 F10",
"formula_reduced": "Li2VOF5",
"formula_anonymous": "ABC2D5",
"energy": -107.26743728,
"energy_per_atom": -5.959302071111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.87343728,
"band_gap": 2.7158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.688000Z",
"spacegroup": 7
}
]
}