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{
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"results": [
{
"id": "mp-765647",
"created_at": "2022-09-04T14:45:08.965140Z",
"structure_string": "Al8 V8 O24\n1.0\n2.939904 12.882480 0.000000\n-2.939904 12.882480 0.000000\n0.000000 1.316002 5.686928\nAl V O\n8 8 24\ndirect\n0.003775 0.003775 0.991937 Al\n0.539642 0.539642 0.699189 Al\n0.539490 0.539490 0.217839 Al\n0.661400 0.661400 0.341735 Al\n0.207789 0.207789 0.539440 Al\n0.753911 0.753911 0.744003 Al\n0.877783 0.877783 0.865408 Al\n0.415023 0.415023 0.074623 Al\n0.881300 0.369395 0.873276 V\n0.369395 0.881300 0.873276 V\n0.207461 0.207461 0.041123 V\n0.534322 0.047095 0.205838 V\n0.047095 0.534322 0.205838 V\n0.877773 0.877773 0.374625 V\n0.709175 0.209299 0.538704 V\n0.209299 0.709175 0.538704 V\n0.741831 0.329239 0.461952 O\n0.329239 0.741831 0.461952 O\n0.771878 0.311942 0.955205 O\n0.311942 0.771878 0.955205 O\n0.619144 0.619144 0.127413 O\n0.618793 0.618793 0.636834 O\n0.129783 0.129783 0.094187 O\n0.135959 0.135959 0.643105 O\n0.458616 0.963573 0.781550 O\n0.963573 0.458616 0.781550 O\n0.958107 0.451002 0.300953 O\n0.451002 0.958107 0.300953 O\n0.284819 0.284819 0.988171 O\n0.279947 0.279947 0.438180 O\n0.794702 0.794702 0.447025 O\n0.796941 0.796941 0.954697 O\n0.114119 0.635666 0.107828 O\n0.635666 0.114119 0.107828 O\n0.668442 0.095871 0.628962 O\n0.095871 0.668442 0.628962 O\n0.957958 0.957958 0.799562 O\n0.960419 0.960419 0.285651 O\n0.460829 0.460829 0.789724 O\n0.459668 0.459668 0.276594 O\n",
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"formula_full": "Al8 V8 O24",
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"updated_at": "2021-11-28T01:36:51.751000Z",
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},
{
"id": "mp-1217621",
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"structure_string": "Tb3 Pr1\n1.0\n1.825467 -3.161802 0.000000\n1.825467 3.161802 0.000000\n0.000000 0.000000 11.663931\nTb Pr\n3 1\ndirect\n0.333333 0.666667 0.500000 Tb\n0.000000 0.000000 0.255305 Tb\n0.000000 0.000000 0.744695 Tb\n0.333333 0.666667 0.000000 Pr\n",
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],
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"volume": 134.64294235106595,
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"formula_full": "Tb3 Pr1",
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"updated_at": "2021-11-28T01:36:47.813000Z",
"spacegroup": 187
},
{
"id": "mp-1184154",
"created_at": "2022-09-04T14:45:09.002985Z",
"structure_string": "Er3 Hg1\n1.0\n4.769467 0.000000 0.000000\n0.000000 4.769467 0.000000\n0.000000 0.000000 4.769467\nEr Hg\n3 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"density": 10.749880864750764,
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"volume": 108.49495517806216,
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"formula_full": "Er3 Hg1",
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"updated_at": "2021-11-28T01:36:55.136000Z",
"spacegroup": 221
},
{
"id": "mp-1246946",
"created_at": "2022-09-04T14:45:08.786999Z",
"structure_string": "Mg2 Ni2 Mo2 S8\n1.0\n6.302821 0.002342 3.643174\n1.975165 5.873890 3.864959\n-0.006651 0.266769 7.297960\nMg Ni Mo S\n2 2 2 8\ndirect\n0.868949 0.880152 0.879654 Mg\n0.130986 0.119922 0.120408 Mg\n0.499987 0.499992 0.499971 Ni\n0.000045 0.499982 0.499990 Ni\n0.499963 0.500667 0.999395 Mo\n0.499978 0.999388 0.500667 Mo\n0.753990 0.734475 0.734328 S\n0.268650 0.267058 0.698332 S\n0.268721 0.698369 0.266930 S\n0.723102 0.264694 0.264800 S\n0.731268 0.301699 0.733010 S\n0.276610 0.735240 0.735148 S\n0.246398 0.265463 0.265641 S\n0.731357 0.732897 0.301725 S\n",
"nsites": 14,
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"elements": [
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"Mo",
"S"
],
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"density": 3.8395608909807613,
"density_atomic": 0.05268798048768298,
"volume": 265.71525175979787,
"volume_molar": 11.42981891554529,
"formula_full": "Mg2 Ni2 Mo2 S8",
"formula_reduced": "MgNiMoS4",
"formula_anonymous": "ABCD4",
"energy": -81.38107787,
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"updated_at": "2021-11-28T01:36:53.245000Z",
"spacegroup": 74
},
{
"id": "mp-1209243",
"created_at": "2022-09-04T14:45:08.792584Z",
"structure_string": "Pr2 Zn1 P2 O1\n1.0\n3.450422 0.000000 0.000000\n0.000000 3.450422 0.000000\n0.000000 0.000000 14.616730\nPr Zn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.645959 Pr\n0.500000 0.500000 0.354041 Pr\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.151996 P\n0.500000 0.500000 0.848004 P\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
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"elements": [
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"Zn",
"P",
"O"
],
"chemical_system": "O-P-Pr-Zn",
"density": 4.057124244414227,
"density_atomic": 0.03447915368202035,
"volume": 174.01819242241976,
"volume_molar": 17.466034159476287,
"formula_full": "Pr2 Zn1 P2 O1",
"formula_reduced": "Pr2ZnP2O",
"formula_anonymous": "ABC2D2",
"energy": -28.14714419000001,
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"updated_at": "2021-11-28T01:36:49.448000Z",
"spacegroup": 123
},
{
"id": "mp-1180384",
"created_at": "2022-09-04T14:45:08.792301Z",
"structure_string": "Nb12 Tl6 S2 Br34\n1.0\n12.636815 7.921930 0.000000\n-12.636815 7.921930 0.000000\n0.000000 1.780069 9.785723\nNb Tl S Br\n12 6 2 34\ndirect\n0.078169 0.301632 0.464558 Nb\n0.072737 0.740437 0.383720 Nb\n0.332738 0.674611 0.473502 Nb\n0.927263 0.259563 0.616280 Nb\n0.698368 0.921831 0.035442 Nb\n0.921831 0.698368 0.535442 Nb\n0.740437 0.072737 0.883720 Nb\n0.667262 0.325389 0.526498 Nb\n0.674611 0.332738 0.973502 Nb\n0.301632 0.078169 0.964558 Nb\n0.259563 0.927263 0.116280 Nb\n0.325389 0.667262 0.026498 Nb\n0.600711 0.803465 0.617873 Tl\n0.971795 0.028205 0.250000 Tl\n0.196535 0.399289 0.882127 Tl\n0.803465 0.600711 0.117873 Tl\n0.399289 0.196535 0.382127 Tl\n0.028205 0.971795 0.750000 Tl\n0.689966 0.310034 0.750000 S\n0.310034 0.689966 0.250000 S\n0.026704 0.277769 0.231278 Br\n0.973296 0.722231 0.768722 Br\n0.167945 0.135872 0.019585 Br\n0.277769 0.026704 0.731278 Br\n0.219092 0.469353 0.514583 Br\n0.145275 0.564172 0.994772 Br\n0.644777 0.488429 0.916968 Br\n0.135872 0.167945 0.519585 Br\n0.355223 0.511571 0.083032 Br\n0.982302 0.426976 0.697976 Br\n0.302092 0.829598 0.929466 Br\n0.435828 0.854725 0.505228 Br\n0.829598 0.302092 0.429466 Br\n0.944552 0.183067 0.871429 Br\n0.816933 0.055448 0.628571 Br\n0.469353 0.219092 0.014583 Br\n0.864128 0.832055 0.480415 Br\n0.183067 0.944552 0.371429 Br\n0.573024 0.017698 0.802024 Br\n0.633180 0.366820 0.250000 Br\n0.564172 0.145275 0.494772 Br\n0.170402 0.697908 0.570534 Br\n0.366820 0.633180 0.750000 Br\n0.426976 0.982302 0.197976 Br\n0.488429 0.644777 0.416968 Br\n0.832055 0.864128 0.980415 Br\n0.017698 0.573024 0.302024 Br\n0.511571 0.355223 0.583032 Br\n0.530647 0.780908 0.985417 Br\n0.780908 0.530647 0.485417 Br\n0.854725 0.435828 0.005228 Br\n0.055448 0.816933 0.128571 Br\n0.697908 0.170402 0.070534 Br\n0.722231 0.973296 0.268722 Br\n",
"nsites": 54,
"nelements": 4,
"elements": [
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"Tl",
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"Br"
],
"chemical_system": "Br-Nb-S-Tl",
"density": 4.3411093067672315,
"density_atomic": 0.02756145989160395,
"volume": 1959.257608717963,
"volume_molar": 21.849861305186252,
"formula_full": "Nb12 Tl6 S2 Br34",
"formula_reduced": "Nb6Tl3SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -254.90215645000004,
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"spacegroup": 15
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{
"id": "mp-1178121",
"created_at": "2022-09-04T14:45:08.792984Z",
"structure_string": "Li2 Fe16 O24\n1.0\n-6.037253 0.000000 0.000000\n-0.007360 -6.041854 0.000000\n3.012564 2.935203 12.775147\nLi Fe O\n2 16 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.043789 0.300889 0.582868 Fe\n0.333283 0.840889 0.662847 Fe\n0.827671 0.840318 0.662360 Fe\n0.622801 0.374062 0.748720 Fe\n0.158127 0.668187 0.834750 Fe\n0.158018 0.170197 0.834594 Fe\n0.702881 0.961968 0.920124 Fe\n0.500000 0.500000 0.000000 Fe\n0.297119 0.038032 0.079876 Fe\n0.841982 0.829803 0.165406 Fe\n0.841873 0.331813 0.165250 Fe\n0.377199 0.625938 0.251280 Fe\n0.172329 0.159682 0.337640 Fe\n0.666717 0.159111 0.337153 Fe\n0.956211 0.699111 0.417132 Fe\n0.500000 0.500000 0.500000 Fe\n0.575923 0.072975 0.670070 O\n0.570816 0.593069 0.661916 O\n0.097024 0.083979 0.674125 O\n0.095600 0.604930 0.675928 O\n0.394108 0.915122 0.828335 O\n0.931610 0.920153 0.836010 O\n0.933356 0.418035 0.832127 O\n0.402157 0.422162 0.840301 O\n0.257595 0.738040 0.993923 O\n0.257411 0.257583 0.993599 O\n0.742589 0.742417 0.006401 O\n0.742405 0.261960 0.006077 O\n0.066644 0.581965 0.167873 O\n0.597843 0.577838 0.159699 O\n0.605892 0.084878 0.171665 O\n0.068390 0.079847 0.163990 O\n0.904400 0.395070 0.324072 O\n0.902976 0.916021 0.325875 O\n0.429184 0.406931 0.338084 O\n0.424077 0.927025 0.329930 O\n0.738542 0.256618 0.494529 O\n0.259141 0.264868 0.499295 O\n0.261458 0.743382 0.505471 O\n0.740859 0.735132 0.500705 O\n",
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"volume": 465.9888321662915,
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"formula_full": "Li2 Fe16 O24",
"formula_reduced": "Li(Fe2O3)4",
"formula_anonymous": "AB8C12",
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"updated_at": "2021-11-28T01:36:51.152000Z",
"spacegroup": 2
},
{
"id": "mp-767480",
"created_at": "2022-09-04T14:45:21.062244Z",
"structure_string": "Li6 Cu4 Sb2 O12\n1.0\n2.787099 4.360667 0.043918\n-2.787099 4.360667 -0.043918\n-0.726217 0.000000 9.875870\nLi Cu Sb O\n6 4 2 12\ndirect\n0.320123 0.844959 0.998596 Li\n0.155041 0.679877 0.498596 Li\n0.910526 0.910526 0.750000 Li\n0.089474 0.089474 0.250000 Li\n0.844959 0.320123 0.501404 Li\n0.679877 0.155041 0.001404 Li\n0.000000 0.500000 0.000000 Cu\n0.587736 0.587736 0.750000 Cu\n0.412264 0.412264 0.250000 Cu\n0.500000 0.000000 0.500000 Cu\n0.248902 0.248902 0.750000 Sb\n0.751098 0.751098 0.250000 Sb\n0.571776 0.920133 0.851417 O\n0.301408 0.534540 0.870085 O\n0.079867 0.428224 0.351417 O\n0.987537 0.208101 0.885781 O\n0.465460 0.698592 0.370085 O\n0.791899 0.012463 0.385781 O\n0.208101 0.987537 0.614219 O\n0.534540 0.301408 0.629915 O\n0.012463 0.791899 0.114219 O\n0.920133 0.571776 0.648583 O\n0.698592 0.465460 0.129915 O\n0.428224 0.079867 0.148583 O\n",
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"density": 5.053083457814078,
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"formula_full": "Li6 Cu4 Sb2 O12",
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{
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"created_at": "2022-09-04T14:45:22.397474Z",
"structure_string": "Eu8 Re4 O20\n1.0\n8.779626 0.000000 0.000000\n0.000000 8.779626 0.000000\n0.000000 0.000000 5.980279\nEu Re O\n8 4 20\ndirect\n0.853480 0.139897 0.248361 Eu\n0.639897 0.646520 0.248361 Eu\n0.360103 0.353480 0.248361 Eu\n0.146520 0.860103 0.248361 Eu\n0.353480 0.639897 0.751639 Eu\n0.139897 0.146520 0.751639 Eu\n0.860103 0.853480 0.751639 Eu\n0.646520 0.360103 0.751639 Eu\n0.000000 0.500000 0.547728 Re\n0.500000 0.000000 0.452272 Re\n0.000000 0.500000 0.145468 Re\n0.500000 0.000000 0.854532 Re\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.307055 0.911037 0.907913 O\n0.411037 0.192945 0.907913 O\n0.588963 0.807055 0.907913 O\n0.692945 0.088963 0.907913 O\n0.192945 0.588963 0.092087 O\n0.088963 0.307055 0.092087 O\n0.911037 0.692945 0.092087 O\n0.807055 0.411037 0.092087 O\n0.806946 0.588419 0.606846 O\n0.088419 0.693054 0.606846 O\n0.911581 0.306946 0.606846 O\n0.193054 0.411581 0.606846 O\n0.693054 0.911581 0.393154 O\n0.411581 0.806946 0.393154 O\n0.588419 0.193054 0.393154 O\n0.306946 0.088419 0.393154 O\n",
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"volume": 460.9708653765818,
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"formula_full": "Eu8 Re4 O20",
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{
"id": "mp-1185278",
"created_at": "2022-09-04T14:45:21.076526Z",
"structure_string": "Gd1 Mg16 Al12\n1.0\n5.276954 -7.593893 0.000000\n5.276954 7.593893 0.000000\n-5.651171 0.000000 7.319680\nGd Mg Al\n1 16 12\ndirect\n0.375243 0.375243 0.375243 Gd\n0.655057 0.994807 0.994807 Mg\n0.997006 0.997006 0.997006 Mg\n0.715255 0.315133 0.315133 Mg\n0.280848 0.611358 0.611358 Mg\n0.001636 0.688844 0.393977 Mg\n0.393977 0.001636 0.688844 Mg\n0.611358 0.611358 0.280848 Mg\n0.994807 0.994807 0.655057 Mg\n0.688844 0.393977 0.001636 Mg\n0.315133 0.715255 0.315133 Mg\n0.315133 0.315133 0.715255 Mg\n0.688844 0.001636 0.393977 Mg\n0.994807 0.655057 0.994807 Mg\n0.611358 0.280848 0.611358 Mg\n0.393977 0.688844 0.001636 Mg\n0.001636 0.393977 0.688844 Mg\n0.810168 0.629838 0.629838 Al\n0.173516 0.811026 0.811026 Al\n0.002543 0.363176 0.184116 Al\n0.629838 0.810168 0.629838 Al\n0.363176 0.184116 0.002543 Al\n0.811026 0.173516 0.811026 Al\n0.184116 0.363176 0.002543 Al\n0.184116 0.002543 0.363176 Al\n0.811026 0.811026 0.173516 Al\n0.363176 0.002543 0.184116 Al\n0.629838 0.629838 0.810168 Al\n0.002543 0.184116 0.363176 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Al"
],
"chemical_system": "Al-Gd-Mg",
"density": 2.462366992203826,
"density_atomic": 0.04943426999569152,
"volume": 586.6375694943512,
"volume_molar": 12.182117305514707,
"formula_full": "Gd1 Mg16 Al12",
"formula_reduced": "Gd(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -86.51058631,
"energy_per_atom": -2.9831236658620686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.51058631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2068818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.034000Z",
"spacegroup": 160
},
{
"id": "mp-1221363",
"created_at": "2022-09-04T14:45:17.200177Z",
"structure_string": "Mn5 Sb4\n1.0\n-2.138669 -3.702382 0.000000\n-4.277337 0.000000 0.000000\n0.000000 0.000000 -10.957546\nMn Sb\n5 4\ndirect\n0.000007 0.999996 0.250081 Mn\n0.000022 0.999989 0.748603 Mn\n0.000007 0.999996 0.999919 Mn\n0.000022 0.999989 0.501397 Mn\n0.333464 0.333268 0.125000 Mn\n0.332915 0.333542 0.377209 Sb\n0.332915 0.333542 0.872791 Sb\n0.666692 0.666654 0.125000 Sb\n0.667357 0.666322 0.625000 Sb\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb",
"density": 7.289240660617664,
"density_atomic": 0.05186501556536278,
"volume": 173.5273748960466,
"volume_molar": 11.611180859303145,
"formula_full": "Mn5 Sb4",
"formula_reduced": "Mn5Sb4",
"formula_anonymous": "A4B5",
"energy": -62.74809039,
"energy_per_atom": -6.972010043333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.98009039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9986734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.082000Z",
"spacegroup": 187
},
{
"id": "mp-1234702",
"created_at": "2022-09-04T14:45:21.077056Z",
"structure_string": "Mg1 Fe3 Co5 O16\n1.0\n5.804718 -0.006240 -0.104098\n-2.907919 5.031114 -0.002025\n-0.164908 -0.098542 8.903514\nMg Fe Co O\n1 3 5 16\ndirect\n0.644237 0.821171 0.951507 Mg\n0.683549 0.841429 0.249745 Fe\n0.829652 0.657546 0.693491 Fe\n0.828982 0.172125 0.694613 Fe\n0.182318 0.842174 0.205344 Co\n0.317007 0.659497 0.481492 Co\n0.182238 0.340128 0.205596 Co\n0.323038 0.162271 0.702489 Co\n0.681476 0.340119 0.985930 Co\n0.169337 0.821859 0.596845 O\n0.050092 0.525260 0.324036 O\n0.348788 0.674022 0.106319 O\n0.045121 0.022420 0.317123 O\n0.976611 0.990833 0.808551 O\n0.167222 0.349372 0.596903 O\n0.462399 0.956907 0.352183 O\n0.461864 0.505490 0.352976 O\n0.341912 0.170585 0.105891 O\n0.640826 0.821126 0.591321 O\n0.524233 0.474905 0.847196 O\n0.526143 0.047877 0.847448 O\n0.651392 0.322781 0.587068 O\n0.838055 0.674288 0.100672 O\n0.952087 0.475663 0.847428 O\n0.838089 0.163679 0.101052 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 4.746820492604436,
"density_atomic": 0.09624969946417303,
"volume": 259.74107076880523,
"volume_molar": 6.256789157291466,
"formula_full": "Mg1 Fe3 Co5 O16",
"formula_reduced": "MgFe3Co5O16",
"formula_anonymous": "AB3C5D16",
"energy": -172.75181429999998,
"energy_per_atom": -6.910072571999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.8018143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.820000Z",
"spacegroup": 8
}
]
}