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{
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"results": [
{
"id": "mp-1175120",
"created_at": "2022-09-04T14:40:24.571440Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.456361 7.603958 0.000000\n-1.456361 7.603958 0.000000\n0.000000 6.867176 9.744624\nLi Mn Co O\n7 2 3 12\ndirect\n0.331217 0.331217 0.254085 Li\n0.677919 0.677919 0.737917 Li\n0.991267 0.991267 0.265593 Li\n0.333579 0.333579 0.741829 Li\n0.000310 0.000310 0.744058 Li\n0.662335 0.662335 0.252802 Li\n0.332640 0.332640 0.503178 Li\n0.002177 0.002177 0.996725 Mn\n0.993320 0.993320 0.505632 Mn\n0.674645 0.674645 0.000031 Co\n0.328503 0.328503 0.002392 Co\n0.681634 0.681634 0.491756 Co\n0.503246 0.503246 0.886697 O\n0.825936 0.825936 0.376465 O\n0.158005 0.158005 0.889323 O\n0.500025 0.500025 0.391900 O\n0.156755 0.156755 0.395418 O\n0.828088 0.828088 0.882857 O\n0.163782 0.163782 0.613398 O\n0.503448 0.503448 0.105898 O\n0.844588 0.844588 0.617040 O\n0.159979 0.159979 0.126150 O\n0.845649 0.845649 0.108203 O\n0.500954 0.500954 0.610654 O\n",
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"elements": [
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"volume": 215.82603479044926,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -154.13922728,
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},
{
"id": "mp-1337174",
"created_at": "2022-09-04T14:40:24.574189Z",
"structure_string": "Cr4 As4 O20\n1.0\n6.533621 0.000000 0.000000\n0.000000 7.401323 0.000000\n0.000000 0.000000 7.435178\nCr As O\n4 4 20\ndirect\n0.449402 0.215599 0.521656 Cr\n0.550598 0.715599 0.978344 Cr\n0.050598 0.784401 0.021656 Cr\n0.949402 0.284401 0.478344 Cr\n0.255761 0.417637 0.130274 As\n0.744239 0.917637 0.369726 As\n0.244239 0.582363 0.630274 As\n0.755761 0.082363 0.869726 As\n0.801006 0.403466 0.360794 O\n0.198994 0.903466 0.139206 O\n0.698994 0.596534 0.860794 O\n0.301006 0.096534 0.639206 O\n0.221002 0.323361 0.356198 O\n0.778998 0.823361 0.143802 O\n0.278998 0.676639 0.856198 O\n0.721002 0.176639 0.643802 O\n0.301741 0.263777 0.977781 O\n0.698259 0.763777 0.522219 O\n0.198259 0.736223 0.477781 O\n0.801741 0.236223 0.022219 O\n0.034760 0.551697 0.111493 O\n0.965240 0.051697 0.388507 O\n0.465240 0.448303 0.611493 O\n0.534760 0.948303 0.888507 O\n0.454185 0.577166 0.166838 O\n0.545815 0.077166 0.333162 O\n0.045815 0.422834 0.666838 O\n0.954185 0.922834 0.833162 O\n",
"nsites": 28,
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"elements": [
"Cr",
"As",
"O"
],
"chemical_system": "As-Cr-O",
"density": 3.82248481032835,
"density_atomic": 0.07787595135628354,
"volume": 359.5461694188443,
"volume_molar": 7.732991578425313,
"formula_full": "Cr4 As4 O20",
"formula_reduced": "CrAsO5",
"formula_anonymous": "ABC5",
"energy": -198.33561396,
"energy_per_atom": -7.083414784285714,
"energy_above_hull": null,
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"band_gap": 0.6428999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.268000Z",
"spacegroup": 19
},
{
"id": "mp-8931",
"created_at": "2022-09-04T14:40:24.588092Z",
"structure_string": "Rb4 Sn2 As4\n1.0\n-3.533096 3.800486 7.104746\n3.533096 -3.800486 7.104746\n3.533096 3.800486 -7.104746\nRb Sn As\n4 2 4\ndirect\n0.015552 0.855529 0.160023 Rb\n0.304494 0.644471 0.660023 Rb\n0.984448 0.144471 0.839977 Rb\n0.695506 0.355529 0.339977 Rb\n0.500000 0.250000 0.750000 Sn\n0.500000 0.750000 0.250000 Sn\n0.216320 0.396542 0.819778 As\n0.423236 0.103458 0.319778 As\n0.783680 0.603458 0.180222 As\n0.576764 0.896542 0.680222 As\n",
"nsites": 10,
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"elements": [
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"Sn",
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],
"chemical_system": "As-Rb-Sn",
"density": 3.824932561691173,
"density_atomic": 0.02620576712304362,
"volume": 381.5953928403287,
"volume_molar": 22.98021169051956,
"formula_full": "Rb4 Sn2 As4",
"formula_reduced": "Rb2SnAs2",
"formula_anonymous": "AB2C2",
"energy": -34.69405326,
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"updated_at": "2021-11-28T01:34:53.341000Z",
"spacegroup": 72
},
{
"id": "mp-722819",
"created_at": "2022-09-04T14:40:24.594051Z",
"structure_string": "K1 C1\n1.0\n0.000000 3.092474 3.092474\n3.092474 0.000000 3.092474\n3.092474 3.092474 0.000000\nK C\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "C-K",
"density": 1.4348229495835734,
"density_atomic": 0.0338128539828864,
"volume": 59.14910350401815,
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"formula_full": "K1 C1",
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"formula_anonymous": "AB",
"energy": -5.70472976,
"energy_per_atom": -2.85236488,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -5.70472976,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.335000Z",
"spacegroup": 225
},
{
"id": "mp-1247200",
"created_at": "2022-09-04T14:40:24.604912Z",
"structure_string": "Mg2 Mn1 Ni3 S8\n1.0\n6.075715 -0.005031 3.507159\n2.018981 5.740773 3.509783\n-0.001811 0.001932 7.017458\nMg Mn Ni S\n2 1 3 8\ndirect\n0.873868 0.878345 0.873868 Mg\n0.126134 0.121616 0.126128 Mg\n0.500039 0.000033 0.499969 Mn\n0.500018 0.499960 0.500024 Ni\n0.499970 0.500048 0.000002 Ni\n0.999995 0.500000 0.500015 Ni\n0.732233 0.737644 0.731506 S\n0.268033 0.261423 0.701697 S\n0.267577 0.696431 0.268524 S\n0.701559 0.262789 0.268104 S\n0.732428 0.303526 0.731529 S\n0.298440 0.737229 0.731885 S\n0.267696 0.262435 0.268453 S\n0.732014 0.738519 0.298297 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Ni",
"S"
],
"chemical_system": "Mg-Mn-Ni-S",
"density": 3.6361686549595644,
"density_atomic": 0.05717919913132824,
"volume": 244.84428275822876,
"volume_molar": 10.532048107509247,
"formula_full": "Mg2 Mn1 Ni3 S8",
"formula_reduced": "Mg2MnNi3S8",
"formula_anonymous": "AB2C3D8",
"energy": -74.13751816,
"energy_per_atom": -5.295537011428571,
"energy_above_hull": null,
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"energy_uncorrected": -70.11351816,
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"updated_at": "2021-11-28T01:35:06.638000Z",
"spacegroup": 166
},
{
"id": "mp-1096837",
"created_at": "2022-09-04T14:40:24.607501Z",
"structure_string": "Fe4 Ge4 S12\n1.0\n0.127758 -0.121750 6.038475\n-0.542821 7.634172 0.994873\n-7.651450 0.174778 0.994873\nFe Ge S\n4 4 12\ndirect\n0.750000 0.085253 0.914747 Fe\n0.750000 0.744517 0.255483 Fe\n0.250000 0.255483 0.744517 Fe\n0.250000 0.914747 0.085253 Fe\n0.715618 0.595313 0.795326 Ge\n0.215618 0.795326 0.595313 Ge\n0.784382 0.204674 0.404687 Ge\n0.284382 0.404687 0.204674 Ge\n0.611461 0.819986 0.995401 S\n0.111461 0.995401 0.819986 S\n0.878699 0.718036 0.529338 S\n0.916350 0.337436 0.896899 S\n0.378699 0.529338 0.718036 S\n0.416350 0.896899 0.337436 S\n0.583650 0.103101 0.662564 S\n0.621301 0.470662 0.281964 S\n0.083650 0.662564 0.103101 S\n0.121301 0.281964 0.470662 S\n0.888539 0.004599 0.180014 S\n0.388539 0.180014 0.004599 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"Ge",
"S"
],
"chemical_system": "Fe-Ge-S",
"density": 4.2161984495838185,
"density_atomic": 0.056503784369463114,
"volume": 353.95859274177735,
"volume_molar": 10.65794234351249,
"formula_full": "Fe4 Ge4 S12",
"formula_reduced": "FeGeS3",
"formula_anonymous": "ABC3",
"energy": -112.85924748,
"energy_per_atom": -5.642962374,
"energy_above_hull": null,
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"energy_uncorrected": -106.82324748,
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"updated_at": "2021-11-28T01:34:55.888000Z",
"spacegroup": 15
},
{
"id": "mp-1227692",
"created_at": "2022-09-04T14:40:24.575884Z",
"structure_string": "Cd8 S4 O24\n1.0\n0.000000 4.796987 0.000000\n0.050257 0.000000 10.385346\n10.128094 0.000000 0.036963\nCd S O\n8 4 24\ndirect\n0.518635 0.501881 0.810639 Cd\n0.474399 0.496182 0.184552 Cd\n0.525601 0.996182 0.684552 Cd\n0.481365 0.001881 0.310639 Cd\n0.444149 0.684489 0.496523 Cd\n0.521863 0.312040 0.510953 Cd\n0.478137 0.812040 0.010953 Cd\n0.555851 0.184489 0.996523 Cd\n0.995617 0.754514 0.755758 S\n0.004383 0.254514 0.255758 S\n0.053327 0.237305 0.750102 S\n0.946673 0.737305 0.250102 S\n0.174449 0.654306 0.691750 O\n0.824580 0.354067 0.318453 O\n0.175420 0.854067 0.818453 O\n0.825551 0.154306 0.191750 O\n0.814947 0.815577 0.653768 O\n0.179674 0.190277 0.359009 O\n0.820326 0.690277 0.859009 O\n0.185053 0.315577 0.153768 O\n0.643794 0.104348 0.495615 O\n0.365109 0.893119 0.494137 O\n0.634891 0.393119 0.994137 O\n0.356206 0.604348 0.995615 O\n0.743297 0.251482 0.738026 O\n0.256703 0.751482 0.238026 O\n0.639262 0.993559 0.900302 O\n0.360540 0.006486 0.097531 O\n0.639460 0.506486 0.597531 O\n0.360738 0.493559 0.400302 O\n0.189257 0.360172 0.706292 O\n0.810743 0.860172 0.206292 O\n0.145380 0.132149 0.660357 O\n0.854620 0.632149 0.160357 O\n0.119519 0.207046 0.890233 O\n0.880481 0.707046 0.390233 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.645481693901624,
"density_atomic": 0.07134982887127014,
"volume": 504.55622065963814,
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"formula_full": "Cd8 S4 O24",
"formula_reduced": "Cd2SO6",
"formula_anonymous": "AB2C6",
"energy": -190.28346427,
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"updated_at": "2021-11-28T01:35:03.677000Z",
"spacegroup": 7
},
{
"id": "mp-1025519",
"created_at": "2022-09-04T14:40:24.611792Z",
"structure_string": "Rb1 Cu4 S3\n1.0\n3.912039 0.000000 0.000000\n0.000000 3.912039 0.000000\n0.000000 0.000000 9.482225\nRb Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.157463 Cu\n0.000000 0.500000 0.842537 Cu\n0.500000 0.000000 0.157463 Cu\n0.500000 0.000000 0.842537 Cu\n0.500000 0.500000 0.285804 S\n0.500000 0.500000 0.714196 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.987309857887929,
"density_atomic": 0.05512814500565963,
"volume": 145.11643733303006,
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"formula_full": "Rb1 Cu4 S3",
"formula_reduced": "RbCu4S3",
"formula_anonymous": "AB3C4",
"energy": -34.50070621,
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"energy_uncorrected": -32.99170621,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.726000Z",
"spacegroup": 123
},
{
"id": "mp-801980",
"created_at": "2022-09-04T14:40:24.612955Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.127740 0.000000 0.000000\n-2.503395 -4.885480 0.000000\n0.046832 2.684152 -8.480284\nLi Ni O F\n3 5 1 11\ndirect\n0.289564 0.719707 0.426321 Li\n0.222165 0.299578 0.071766 Li\n0.707256 0.303362 0.560298 Li\n0.758965 0.705201 0.928573 Ni\n0.483577 0.281085 0.831720 Ni\n0.988157 0.314145 0.330043 Ni\n0.017354 0.691738 0.672122 Ni\n0.527276 0.691234 0.165911 Ni\n0.517930 0.804022 0.971973 O\n0.545826 0.187625 0.286715 F\n0.032219 0.194218 0.781291 F\n0.574577 0.503050 0.625669 F\n0.927944 0.510286 0.871087 F\n0.976928 0.185098 0.533134 F\n0.470396 0.189140 0.030333 F\n0.032751 0.814973 0.472375 F\n0.056642 0.492695 0.128866 F\n0.431162 0.503331 0.367337 F\n0.465439 0.804331 0.720077 F\n0.973872 0.805183 0.224387 F\n",
"nsites": 20,
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"elements": [
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"density": 4.2151516440826855,
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"volume": 212.44359052272114,
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"formula_full": "Li3 Ni5 O1 F11",
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"energy": -82.71737872,
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{
"id": "mp-756295",
"created_at": "2022-09-04T14:40:24.618784Z",
"structure_string": "Li4 V4 As4 C4 O28\n1.0\n0.250783 6.429424 5.504417\n0.249376 -6.430162 5.505452\n8.672941 0.001361 -5.445789\nLi V As C O\n4 4 4 4 28\ndirect\n0.497078 0.917088 0.167080 Li\n0.997117 0.417095 0.167156 Li\n0.832782 0.752793 0.832778 Li\n0.332792 0.252848 0.832840 Li\n0.427715 0.692180 0.326143 V\n0.057803 0.822436 0.673885 V\n0.927595 0.192085 0.326083 V\n0.557781 0.322472 0.673891 V\n0.694272 0.460928 0.442581 As\n0.194266 0.960939 0.442609 As\n0.789069 0.055803 0.557427 As\n0.289040 0.555767 0.557419 As\n0.775863 0.016580 0.059003 C\n0.275860 0.516635 0.059069 C\n0.733411 0.474108 0.940973 C\n0.233392 0.974126 0.940948 C\n0.338932 0.027891 0.071647 O\n0.838945 0.527857 0.071670 O\n0.222053 0.411074 0.928347 O\n0.722073 0.911059 0.928290 O\n0.900833 0.167497 0.120163 O\n0.400840 0.667552 0.120199 O\n0.582431 0.349223 0.879836 O\n0.082413 0.849243 0.879818 O\n0.725662 0.993240 0.164588 O\n0.225682 0.493331 0.164673 O\n0.756775 0.524278 0.835391 O\n0.256764 0.024275 0.835344 O\n0.573691 0.549762 0.329523 O\n0.073672 0.049714 0.329507 O\n0.699983 0.176188 0.670399 O\n0.199966 0.676199 0.670384 O\n0.779709 0.341627 0.327397 O\n0.279742 0.841689 0.327414 O\n0.908502 0.970574 0.672704 O\n0.408499 0.470575 0.672716 O\n0.625874 0.904302 0.395541 O\n0.125849 0.404236 0.395534 O\n0.845481 0.624445 0.604462 O\n0.345490 0.124462 0.604481 O\n0.557937 0.327929 0.480626 O\n0.057918 0.827901 0.480604 O\n0.922088 0.192153 0.519418 O\n0.422056 0.692143 0.519440 O\n",
"nsites": 44,
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"elements": [
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"O"
],
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"density": 2.701231475278002,
"density_atomic": 0.06967748135239356,
"volume": 631.4809196025642,
"volume_molar": 8.64287951159292,
"formula_full": "Li4 V4 As4 C4 O28",
"formula_reduced": "LiVAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -327.1119039,
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"updated_at": "2021-11-28T01:34:52.478000Z",
"spacegroup": 4
},
{
"id": "mp-1212944",
"created_at": "2022-09-04T14:40:24.619057Z",
"structure_string": "Er16 Cd4 Pd4\n1.0\n0.000000 6.799811 6.799811\n6.799811 0.000000 6.799811\n6.799811 6.799811 0.000000\nEr Cd Pd\n16 4 4\ndirect\n0.353389 0.353389 0.353389 Er\n0.353389 0.353389 0.939832 Er\n0.353389 0.939832 0.353389 Er\n0.939832 0.353389 0.353389 Er\n0.810753 0.189247 0.189247 Er\n0.189247 0.810753 0.810753 Er\n0.189247 0.810753 0.189247 Er\n0.810753 0.189247 0.810753 Er\n0.189247 0.189247 0.810753 Er\n0.810753 0.810753 0.189247 Er\n0.933326 0.566674 0.566674 Er\n0.566674 0.933326 0.933326 Er\n0.566674 0.933326 0.566674 Er\n0.933326 0.566674 0.933326 Er\n0.566674 0.566674 0.933326 Er\n0.933326 0.933326 0.566674 Er\n0.582250 0.582250 0.582250 Cd\n0.582250 0.582250 0.253249 Cd\n0.582250 0.253249 0.582250 Cd\n0.253249 0.582250 0.582250 Cd\n0.144140 0.144140 0.144140 Pd\n0.144140 0.144140 0.567580 Pd\n0.144140 0.567580 0.144140 Pd\n0.567580 0.144140 0.144140 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Cd",
"Pd"
],
"chemical_system": "Cd-Er-Pd",
"density": 9.378566939987103,
"density_atomic": 0.038167236934722945,
"volume": 628.8115652974033,
"volume_molar": 15.778298990570393,
"formula_full": "Er16 Cd4 Pd4",
"formula_reduced": "Er4CdPd",
"formula_anonymous": "ABC4",
"energy": -108.54277161,
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"updated_at": "2021-11-28T01:34:58.402000Z",
"spacegroup": 216
},
{
"id": "mp-1078586",
"created_at": "2022-09-04T14:40:24.631604Z",
"structure_string": "U3 Ga3 Co3\n1.0\n0.000000 0.000000 -3.963415\n-3.311634 -5.735917 0.000000\n-3.296704 5.727298 0.000000\nU Ga Co\n3 3 3\ndirect\n0.500000 0.579978 0.000000 U\n0.500000 0.420958 0.420078 U\n0.500000 0.000881 0.579922 U\n0.000000 0.236951 0.000000 Ga\n0.000000 0.762204 0.761175 Ga\n0.000000 0.001029 0.238825 Ga\n0.000000 0.331828 0.665650 Co\n0.000000 0.666178 0.334350 Co\n0.500000 0.999894 0.000000 Co\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-U",
"density": 12.168193854866104,
"density_atomic": 0.05995218394346357,
"volume": 150.11963548295802,
"volume_molar": 10.044906396869598,
"formula_full": "U3 Ga3 Co3",
"formula_reduced": "UGaCo",
"formula_anonymous": "ABC",
"energy": -67.17851341,
"energy_per_atom": -7.464279267777777,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 3.8184231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.772000Z",
"spacegroup": 189
}
]
}