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{
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{
"id": "mp-1178149",
"created_at": "2022-09-04T14:47:28.333113Z",
"structure_string": "K6 Mn2 P2 C2 O14\n1.0\n7.048050 0.000000 0.000000\n0.000000 5.672181 0.000000\n0.000000 0.160199 9.765115\nK Mn P C O\n6 2 2 2 14\ndirect\n0.250000 0.762081 0.921262 K\n0.008719 0.258616 0.730721 K\n0.491281 0.258616 0.730721 K\n0.508719 0.741384 0.269279 K\n0.991281 0.741384 0.269279 K\n0.750000 0.237919 0.078738 K\n0.750000 0.774902 0.636177 Mn\n0.250000 0.225098 0.363823 Mn\n0.250000 0.714779 0.577547 P\n0.750000 0.285221 0.422453 P\n0.750000 0.741624 0.917789 C\n0.250000 0.258376 0.082211 C\n0.250000 0.267203 0.949262 O\n0.750000 0.943939 0.851887 O\n0.750000 0.549201 0.846314 O\n0.070478 0.760892 0.667096 O\n0.429522 0.760892 0.667096 O\n0.250000 0.450469 0.533591 O\n0.750000 0.124286 0.552734 O\n0.250000 0.875714 0.447266 O\n0.750000 0.549531 0.466409 O\n0.570478 0.239108 0.332904 O\n0.929522 0.239108 0.332904 O\n0.250000 0.450799 0.153686 O\n0.250000 0.056061 0.148113 O\n0.750000 0.732797 0.050738 O\n",
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"formula_full": "K6 Mn2 P2 C2 O14",
"formula_reduced": "K3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -185.36581527,
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"spacegroup": 11
},
{
"id": "mp-865845",
"created_at": "2022-09-04T14:47:28.339769Z",
"structure_string": "Yb2 Cu1 Ir1\n1.0\n0.000000 3.379955 3.379955\n3.379955 0.000000 3.379955\n3.379955 3.379955 0.000000\nYb Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"Cu",
"Ir"
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"chemical_system": "Cu-Ir-Yb",
"density": 12.94105135944921,
"density_atomic": 0.05179612151070921,
"volume": 77.2258594530668,
"volume_molar": 11.626624898458623,
"formula_full": "Yb2 Cu1 Ir1",
"formula_reduced": "Yb2CuIr",
"formula_anonymous": "ABC2",
"energy": -17.71322592,
"energy_per_atom": -4.42830648,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.609000Z",
"spacegroup": 225
},
{
"id": "mp-685013",
"created_at": "2022-09-04T14:47:28.342338Z",
"structure_string": "Ti4 S8\n1.0\n6.432130 0.301438 -1.167156\n-2.751332 5.440819 0.310017\n-1.652372 -0.354839 8.746512\nTi S\n4 8\ndirect\n0.203996 0.500223 0.372937 Ti\n0.000000 0.000000 0.000000 Ti\n0.796004 0.499777 0.627063 Ti\n0.000000 0.000000 0.500000 Ti\n0.919066 0.132378 0.216667 S\n0.094387 0.375312 0.612839 S\n0.161750 0.749487 0.149208 S\n0.597268 0.787870 0.503097 S\n0.402732 0.212130 0.496903 S\n0.838250 0.250513 0.850792 S\n0.905613 0.624688 0.387161 S\n0.080934 0.867622 0.783333 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "S-Ti",
"density": 2.4610659063240767,
"density_atomic": 0.03969986333377416,
"volume": 302.2680430688322,
"volume_molar": 15.169172521752081,
"formula_full": "Ti4 S8",
"formula_reduced": "TiS2",
"formula_anonymous": "AB2",
"energy": -79.18624529,
"energy_per_atom": -6.598853774166667,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:12.362000Z",
"spacegroup": 2
},
{
"id": "mp-559004",
"created_at": "2022-09-04T14:47:28.352112Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n3.636623 5.124453 0.000000\n-3.636623 5.124453 0.000000\n0.000000 2.066192 6.576712\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778392 0.778392 0.112486 Er\n0.221608 0.221608 0.887514 Er\n0.362173 0.362173 0.269129 Mo\n0.637827 0.637827 0.730871 Mo\n0.989762 0.989762 0.767867 Cl\n0.010238 0.010238 0.232133 Cl\n0.491665 0.107489 0.153552 O\n0.508335 0.892511 0.846448 O\n0.892511 0.508335 0.846448 O\n0.455790 0.455790 0.799230 O\n0.706627 0.706627 0.462769 O\n0.107489 0.491665 0.153552 O\n0.293373 0.293373 0.537231 O\n0.544210 0.544210 0.200770 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Er-Mo-O",
"density": 4.913395013249574,
"density_atomic": 0.05711411090112183,
"volume": 245.1233115444508,
"volume_molar": 10.544050611985828,
"formula_full": "Er2 Mo2 Cl2 O8",
"formula_reduced": "ErMoClO4",
"formula_anonymous": "ABCD4",
"energy": -111.70728409,
"energy_per_atom": -7.979091720714286,
"energy_above_hull": null,
"is_stable": null,
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"total_magnetization": 2.6e-06,
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"updated_at": "2021-11-28T01:38:15.657000Z",
"spacegroup": 12
},
{
"id": "mp-1211059",
"created_at": "2022-09-04T14:47:28.361123Z",
"structure_string": "Li2 Sm4 Br10\n1.0\n3.450858 8.136352 0.000000\n-3.450858 8.136352 0.000000\n0.000000 0.489183 7.928577\nLi Sm Br\n2 4 10\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.737255 0.111241 0.073672 Sm\n0.262745 0.888759 0.926328 Sm\n0.888759 0.262745 0.426328 Sm\n0.111241 0.737255 0.573672 Sm\n0.873334 0.126666 0.750000 Br\n0.126666 0.873334 0.250000 Br\n0.736539 0.848227 0.835749 Br\n0.263461 0.151773 0.164251 Br\n0.151773 0.263461 0.664251 Br\n0.848227 0.736539 0.335749 Br\n0.490277 0.689534 0.593483 Br\n0.509723 0.310466 0.406517 Br\n0.310466 0.509723 0.906517 Br\n0.689534 0.490277 0.093483 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Sm",
"Br"
],
"chemical_system": "Br-Li-Sm",
"density": 5.275062568007183,
"density_atomic": 0.03593667738621301,
"volume": 445.22758261837384,
"volume_molar": 16.757644829764857,
"formula_full": "Li2 Sm4 Br10",
"formula_reduced": "LiSm2Br5",
"formula_anonymous": "AB2C5",
"energy": -68.58990509,
"energy_per_atom": -4.286869068125,
"energy_above_hull": null,
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"energy_uncorrected": -63.24990509,
"band_gap": 0.1436000000000001,
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"total_magnetization": 8.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.877000Z",
"spacegroup": 15
},
{
"id": "mp-39689",
"created_at": "2022-09-04T14:47:28.363054Z",
"structure_string": "Ca2 La2 Mn4 O12\n1.0\n0.002043 -5.528867 0.000058\n-5.479104 0.002037 0.000000\n0.000000 0.000082 -7.700679\nCa La Mn O\n2 2 4 12\ndirect\n0.791610 0.015382 0.500004 Ca\n0.208211 0.515262 0.999999 Ca\n0.718294 0.029515 0.000003 La\n0.281850 0.529686 0.499995 La\n0.750159 0.523166 0.250626 Mn\n0.750167 0.523168 0.749368 Mn\n0.249917 0.023212 0.249384 Mn\n0.249915 0.023212 0.750619 Mn\n0.967399 0.241167 0.213954 O\n0.967348 0.241191 0.786043 O\n0.032794 0.741255 0.286106 O\n0.032810 0.741296 0.713905 O\n0.536796 0.809323 0.709168 O\n0.536762 0.809362 0.290840 O\n0.463005 0.309199 0.790898 O\n0.463023 0.309244 0.209094 O\n0.231555 0.091490 0.500002 O\n0.768484 0.591401 0.000007 O\n0.264741 0.944058 0.999999 O\n0.735160 0.444213 0.499988 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.479017180296817,
"density_atomic": 0.0857344464604582,
"volume": 233.27846420778198,
"volume_molar": 7.024178738679424,
"formula_full": "Ca2 La2 Mn4 O12",
"formula_reduced": "CaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -165.40676929,
"energy_per_atom": -8.2703384645,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:15.008000Z",
"spacegroup": 31
},
{
"id": "mp-1177943",
"created_at": "2022-09-04T14:47:28.366779Z",
"structure_string": "Li8 Fe4 O8\n1.0\n-0.002667 -0.135175 5.260508\n3.316846 5.334970 -0.138421\n-4.980110 2.664385 -0.067317\nLi Fe O\n8 4 8\ndirect\n0.635532 0.248191 0.165329 Li\n0.634770 0.499186 0.664665 Li\n0.635774 0.749290 0.166235 Li\n0.635006 0.997895 0.665871 Li\n0.365025 0.251722 0.834004 Li\n0.364197 0.500873 0.333871 Li\n0.365217 0.750618 0.835448 Li\n0.364414 0.002075 0.334682 Li\n0.001354 0.999232 0.999126 Fe\n0.998584 0.250736 0.501004 Fe\n0.999677 0.499351 0.999367 Fe\n0.000414 0.750597 0.500645 Fe\n0.244816 0.237936 0.158816 O\n0.244913 0.488058 0.659189 O\n0.243108 0.738167 0.159073 O\n0.244503 0.988398 0.659581 O\n0.755604 0.261435 0.840393 O\n0.756795 0.511983 0.341051 O\n0.755178 0.761819 0.840890 O\n0.755118 0.012237 0.341161 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-Li-O",
"density": 3.630131281692282,
"density_atomic": 0.10745141135869604,
"volume": 186.1306403248225,
"volume_molar": 5.604524578925067,
"formula_full": "Li8 Fe4 O8",
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"formula_anonymous": "AB2C2",
"energy": -125.46030082,
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"updated_at": "2021-11-28T01:38:12.697000Z",
"spacegroup": 12
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{
"id": "mp-1222893",
"created_at": "2022-09-04T14:47:28.372842Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n0.000030 -0.000084 5.549875\n5.914170 0.000001 0.000030\n0.000001 7.723549 -0.000128\nLa Mn Bi O\n2 4 2 12\ndirect\n0.487629 0.438820 0.750013 La\n0.012382 0.938850 0.749986 La\n0.001587 0.499737 0.001608 Mn\n0.498405 0.999706 0.498410 Mn\n0.001571 0.499743 0.498395 Mn\n0.498400 0.999710 0.001592 Mn\n0.511728 0.567794 0.249988 Bi\n0.988267 0.067834 0.250011 Bi\n0.283710 0.685608 0.544467 O\n0.216295 0.185608 0.955529 O\n0.713729 0.316748 0.045716 O\n0.786280 0.816740 0.454277 O\n0.713763 0.316787 0.454278 O\n0.786253 0.816780 0.045727 O\n0.283774 0.685656 0.955545 O\n0.216220 0.185659 0.544453 O\n0.401008 0.967959 0.250031 O\n0.098990 0.467961 0.249972 O\n0.586149 0.021147 0.749957 O\n0.913862 0.521157 0.750045 O\n",
"nsites": 20,
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"density": 7.254466462291539,
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"volume": 253.50930906251196,
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"formula_full": "La2 Mn4 Bi2 O12",
"formula_reduced": "LaMn2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -161.85489343,
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{
"id": "mp-1192724",
"created_at": "2022-09-04T14:47:28.374263Z",
"structure_string": "Dy16 In6 Co2\n1.0\n5.194417 -8.996995 0.000000\n5.194417 8.996995 0.000000\n0.000000 0.000000 6.983231\nDy In Co\n16 6 2\ndirect\n0.533920 0.067839 0.511672 Dy\n0.932161 0.466080 0.511672 Dy\n0.533920 0.466080 0.511672 Dy\n0.466080 0.932161 0.011672 Dy\n0.067839 0.533920 0.011672 Dy\n0.466080 0.533920 0.011672 Dy\n0.177272 0.354544 0.722291 Dy\n0.645456 0.822728 0.722291 Dy\n0.177272 0.822728 0.722291 Dy\n0.822728 0.645456 0.222291 Dy\n0.354544 0.177272 0.222291 Dy\n0.822728 0.177272 0.222291 Dy\n0.666667 0.333333 0.901833 Dy\n0.333333 0.666667 0.401833 Dy\n0.000000 0.000000 0.500980 Dy\n0.000000 0.000000 0.000980 Dy\n0.836163 0.672326 0.759529 In\n0.327674 0.163837 0.759529 In\n0.836163 0.163837 0.759529 In\n0.163837 0.327674 0.259529 In\n0.672326 0.836163 0.259529 In\n0.163837 0.836163 0.259529 In\n0.666667 0.333333 0.288812 Co\n0.333333 0.666667 0.788812 Co\n",
"nsites": 24,
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"elements": [
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"In",
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],
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"density": 8.667059477190438,
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"volume": 652.7106431628198,
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"formula_full": "Dy16 In6 Co2",
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"formula_anonymous": "AB3C8",
"energy": -112.69706702,
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"updated_at": "2021-11-28T01:38:12.499000Z",
"spacegroup": 186
},
{
"id": "mp-1224609",
"created_at": "2022-09-04T14:47:28.361039Z",
"structure_string": "In4 Ga2 Cu6 Se12\n1.0\n2.906810 -2.898144 5.788081\n-2.906810 2.898144 5.788081\n-11.634215 -5.803233 0.000000\nIn Ga Cu Se\n4 2 6 12\ndirect\n0.750262 0.750262 0.500000 In\n0.833758 0.166780 0.668354 In\n0.499929 0.499929 0.000000 In\n0.166780 0.833758 0.331646 In\n0.416837 0.083478 0.833258 Ga\n0.083478 0.416837 0.166742 Ga\n0.251358 0.251358 0.500000 Cu\n0.916412 0.582081 0.834952 Cu\n0.582081 0.916412 0.165048 Cu\n0.335074 0.664922 0.667988 Cu\n0.999952 0.999952 0.000000 Cu\n0.664922 0.335074 0.332012 Cu\n0.103585 0.635840 0.999167 Se\n0.769887 0.979681 0.321776 Se\n0.436307 0.302872 0.664664 Se\n0.635840 0.103585 0.000833 Se\n0.302872 0.436307 0.335336 Se\n0.979681 0.769887 0.678224 Se\n0.050343 0.211459 0.844275 Se\n0.716100 0.545517 0.176511 Se\n0.364200 0.883366 0.510602 Se\n0.883366 0.364200 0.489398 Se\n0.545517 0.716100 0.823489 Se\n0.211459 0.050343 0.155725 Se\n",
"nsites": 24,
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"elements": [
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"Se"
],
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"volume": 585.5978213093058,
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"formula_full": "In4 Ga2 Cu6 Se12",
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"energy": -99.90966716,
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{
"id": "mp-1247121",
"created_at": "2022-09-04T14:47:28.366005Z",
"structure_string": "La3 Mg2 Mo1 S8\n1.0\n7.039347 -0.000059 4.064282\n2.346459 6.376791 4.064139\n0.000075 -0.000115 8.128436\nLa Mg Mo S\n3 2 1 8\ndirect\n0.500000 0.500025 0.499975 La\n0.499998 0.499990 0.000005 La\n0.000002 0.499989 0.500013 La\n0.874359 0.876915 0.874372 Mg\n0.125642 0.123094 0.125625 Mg\n0.500000 0.999998 0.500006 Mo\n0.730010 0.777024 0.730032 S\n0.269970 0.223007 0.737065 S\n0.251879 0.744350 0.251883 S\n0.737064 0.222982 0.269962 S\n0.748105 0.255650 0.748098 S\n0.262935 0.777005 0.730043 S\n0.269989 0.222961 0.269988 S\n0.730051 0.777003 0.262934 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"La",
"Mg",
"Mo",
"S"
],
"chemical_system": "La-Mg-Mo-S",
"density": 3.7217380488377434,
"density_atomic": 0.038369386174528945,
"volume": 364.8742238491616,
"volume_molar": 15.695170969395715,
"formula_full": "La3 Mg2 Mo1 S8",
"formula_reduced": "La3Mg2MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -86.98181433,
"energy_per_atom": -6.212986737857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.95781433,
"band_gap": 0.4981999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.082000Z",
"spacegroup": 166
},
{
"id": "mp-1185690",
"created_at": "2022-09-04T14:47:28.432847Z",
"structure_string": "Mg16 Al12 Pd1\n1.0\n7.522980 -4.343393 3.071243\n-0.059035 8.516370 2.974840\n-7.404910 -4.207058 2.974840\nMg Al Pd\n16 12 1\ndirect\n0.991552 0.999999 0.000000 Mg\n0.317968 0.595792 0.999999 Mg\n0.002141 0.350210 0.999999 Mg\n0.579929 0.276719 0.000001 Mg\n0.682603 0.677348 0.277400 Mg\n0.579929 0.000000 0.276719 Mg\n0.005255 0.600053 0.322652 Mg\n0.002142 0.000000 0.350210 Mg\n0.405202 0.722600 0.399948 Mg\n0.722178 0.404209 0.404208 Mg\n0.317969 0.999999 0.595791 Mg\n0.005255 0.322651 0.600052 Mg\n0.651931 0.649787 0.649788 Mg\n0.682603 0.277400 0.677348 Mg\n0.303210 0.723282 0.723282 Mg\n0.405202 0.399948 0.722600 Mg\n0.813694 0.617255 0.999999 Al\n0.647973 0.811382 0.000000 Al\n0.367256 0.363428 0.182679 Al\n0.184575 0.817320 0.180748 Al\n0.836590 0.188620 0.188619 Al\n0.367256 0.182679 0.363428 Al\n0.196439 0.382746 0.382746 Al\n0.813695 0.000000 0.617255 Al\n0.003827 0.819251 0.636573 Al\n0.647973 0.000000 0.811381 Al\n0.003827 0.636572 0.819252 Al\n0.184575 0.180748 0.817320 Al\n0.277250 0.000000 0.999999 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Pd"
],
"chemical_system": "Al-Mg-Pd",
"density": 2.3690961974941325,
"density_atomic": 0.0505133404448185,
"volume": 574.1057658160623,
"volume_molar": 11.921881837489392,
"formula_full": "Mg16 Al12 Pd1",
"formula_reduced": "Mg16Al12Pd",
"formula_anonymous": "AB12C16",
"energy": -77.5982872,
"energy_per_atom": -2.675803006896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.5982872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.716000Z",
"spacegroup": 160
}
]
}