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{
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"results": [
{
"id": "mp-1044337",
"created_at": "2022-09-04T14:39:58.491755Z",
"structure_string": "Mn12 Zn4 O28\n1.0\n5.552359 0.000000 0.000000\n0.000000 9.344387 0.000000\n0.000000 0.000000 10.447421\nMn Zn O\n12 4 28\ndirect\n0.727332 0.706343 0.977219 Mn\n0.227332 0.793657 0.022781 Mn\n0.272668 0.293657 0.477219 Mn\n0.772668 0.206343 0.522781 Mn\n0.727484 0.760153 0.250000 Mn\n0.227484 0.739847 0.750000 Mn\n0.272516 0.239847 0.750000 Mn\n0.772516 0.260153 0.250000 Mn\n0.227332 0.793657 0.477219 Mn\n0.727332 0.706343 0.522781 Mn\n0.772668 0.206343 0.977219 Mn\n0.272668 0.293657 0.022781 Mn\n0.382467 0.009689 0.250000 Zn\n0.882467 0.490311 0.750000 Zn\n0.617533 0.990311 0.750000 Zn\n0.117533 0.509689 0.250000 Zn\n0.040194 0.289527 0.881031 O\n0.540194 0.210473 0.118969 O\n0.959806 0.710473 0.381031 O\n0.459806 0.789527 0.618969 O\n0.959806 0.710473 0.118969 O\n0.459806 0.789527 0.881031 O\n0.040194 0.289527 0.618969 O\n0.540194 0.210473 0.381031 O\n0.501012 0.277088 0.884257 O\n0.001012 0.222912 0.115743 O\n0.498988 0.722912 0.384257 O\n0.998988 0.777088 0.615743 O\n0.498988 0.722912 0.115743 O\n0.998988 0.777088 0.884257 O\n0.501012 0.277088 0.615743 O\n0.001012 0.222912 0.384257 O\n0.780883 0.447164 0.250000 O\n0.280883 0.052836 0.750000 O\n0.219117 0.552836 0.750000 O\n0.719117 0.947164 0.250000 O\n0.772396 0.033418 0.587902 O\n0.272396 0.466582 0.412098 O\n0.227604 0.966582 0.087902 O\n0.727604 0.533418 0.912098 O\n0.227604 0.966582 0.412098 O\n0.727604 0.533418 0.587902 O\n0.772396 0.033418 0.912098 O\n0.272396 0.466582 0.087902 O\n",
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"volume": 542.0476313897931,
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"formula_full": "Mn12 Zn4 O28",
"formula_reduced": "Mn3ZnO7",
"formula_anonymous": "AB3C7",
"energy": -319.65239642,
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"spacegroup": 62
},
{
"id": "mp-1186393",
"created_at": "2022-09-04T14:39:58.494482Z",
"structure_string": "Np1 Sc3\n1.0\n-2.252436 2.252436 4.781832\n2.252436 -2.252436 4.781832\n2.252436 2.252436 -4.781832\nNp Sc\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n",
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"elements": [
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],
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"density": 6.36324100154623,
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"volume": 97.04188527293655,
"volume_molar": 14.609997318234873,
"formula_full": "Np1 Sc3",
"formula_reduced": "NpSc3",
"formula_anonymous": "AB3",
"energy": -30.59443514,
"energy_per_atom": -7.648608785,
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"updated_at": "2021-11-28T01:34:53.090000Z",
"spacegroup": 139
},
{
"id": "mp-557653",
"created_at": "2022-09-04T14:39:58.494806Z",
"structure_string": "Si4 O8\n1.0\n5.659033 0.000000 0.000000\n0.000000 4.946422 0.000000\n0.000000 1.720916 5.107229\nSi O\n4 8\ndirect\n0.500000 0.543955 0.460729 Si\n0.000000 0.529593 0.488003 Si\n0.000000 0.958036 0.775137 Si\n0.500000 0.012944 0.971463 Si\n0.754980 0.455825 0.357887 O\n0.737558 0.859461 0.898507 O\n0.500000 0.356929 0.783977 O\n0.262442 0.859461 0.898507 O\n0.500000 0.900909 0.301200 O\n0.245020 0.455825 0.357887 O\n0.000000 0.849180 0.514559 O\n0.000000 0.289983 0.775124 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 2.7915883146405287,
"density_atomic": 0.08393875495202276,
"volume": 142.96137709999263,
"volume_molar": 7.174446134496636,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -96.92725442999998,
"energy_per_atom": -8.077271202499999,
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"updated_at": "2021-11-28T01:34:41.489000Z",
"spacegroup": 6
},
{
"id": "mp-639659",
"created_at": "2022-09-04T14:39:58.500695Z",
"structure_string": "In1 Cu1 Pt2\n1.0\n4.084709 0.000000 0.000000\n0.000000 4.084709 0.000000\n0.000000 0.000000 3.837882\nIn Cu Pt\n1 1 2\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-In-Pt",
"density": 14.743145422176786,
"density_atomic": 0.06246634983303,
"volume": 64.03447633312715,
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"formula_full": "In1 Cu1 Pt2",
"formula_reduced": "InCuPt2",
"formula_anonymous": "ABC2",
"energy": -20.40951784,
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"energy_uncorrected": -20.40951784,
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"updated_at": "2021-11-28T01:34:52.369000Z",
"spacegroup": 123
},
{
"id": "mp-1184130",
"created_at": "2022-09-04T14:39:58.503627Z",
"structure_string": "Er2 Tc1 Ag1\n1.0\n0.000000 3.485798 3.485798\n3.485798 0.000000 3.485798\n3.485798 3.485798 0.000000\nEr Tc Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Er-Tc",
"density": 10.592944635483825,
"density_atomic": 0.047219713367821534,
"volume": 84.71038290388798,
"volume_molar": 12.753446242017773,
"formula_full": "Er2 Tc1 Ag1",
"formula_reduced": "Er2TcAg",
"formula_anonymous": "ABC2",
"energy": -22.98482275,
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"total_magnetization": 1.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.973000Z",
"spacegroup": 225
},
{
"id": "mp-555857",
"created_at": "2022-09-04T14:39:58.504275Z",
"structure_string": "Ba2 V2 S6\n1.0\n3.375547 -5.905340 0.000000\n3.375547 5.905340 0.000000\n0.000000 0.000000 5.632233\nBa V S\n2 2 6\ndirect\n0.331291 0.668709 0.250000 Ba\n0.668709 0.331291 0.750000 Ba\n0.961105 0.961105 0.500000 V\n0.038895 0.038895 0.000000 V\n0.839032 0.160968 0.250000 S\n0.166106 0.329265 0.738567 S\n0.160968 0.839032 0.750000 S\n0.670735 0.833894 0.761433 S\n0.833894 0.670735 0.238567 S\n0.329265 0.166106 0.261433 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"V",
"S"
],
"chemical_system": "Ba-S-V",
"density": 4.207324093345653,
"density_atomic": 0.0445348839514083,
"volume": 224.5430797778867,
"volume_molar": 13.52230033106343,
"formula_full": "Ba2 V2 S6",
"formula_reduced": "BaVS3",
"formula_anonymous": "ABC3",
"energy": -63.48760177,
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"spacegroup": 20
},
{
"id": "mp-1208418",
"created_at": "2022-09-04T14:39:58.810473Z",
"structure_string": "Tb10 Bi2 Pt4\n1.0\n-3.921386 3.921386 6.946772\n3.921386 -3.921386 6.946772\n3.921386 3.921386 -6.946772\nTb Bi Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.792711 0.292711 0.813960 Tb\n0.207289 0.707289 0.186040 Tb\n0.478750 0.978750 0.186040 Tb\n0.292711 0.478750 0.500000 Tb\n0.021250 0.207289 0.500000 Tb\n0.521250 0.021250 0.813960 Tb\n0.707289 0.521250 0.500000 Tb\n0.978750 0.792711 0.500000 Tb\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.137561 0.637561 0.775123 Pt\n0.862439 0.362439 0.224877 Pt\n0.637561 0.862439 0.500000 Pt\n0.362439 0.137561 0.500000 Pt\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Bi",
"Pt"
],
"chemical_system": "Bi-Pt-Tb",
"density": 10.833021018257494,
"density_atomic": 0.037445338267384096,
"volume": 427.289503589194,
"volume_molar": 16.082484599279073,
"formula_full": "Tb10 Bi2 Pt4",
"formula_reduced": "Tb5BiPt2",
"formula_anonymous": "AB2C5",
"energy": -92.96821462,
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"updated_at": "2021-11-28T01:34:43.443000Z",
"spacegroup": 140
},
{
"id": "mp-773043",
"created_at": "2022-09-04T14:39:58.504766Z",
"structure_string": "Li8 Fe16 O32\n1.0\n8.313051 0.000168 -0.011238\n0.000180 8.325810 0.004567\n-0.011406 0.004882 8.311271\nLi Fe O\n8 16 32\ndirect\n0.120818 0.874392 0.375263 Li\n0.253322 0.751334 0.744906 Li\n0.249355 0.251484 0.244694 Li\n0.376337 0.123306 0.878925 Li\n0.623089 0.626291 0.620681 Li\n0.754889 0.748816 0.251745 Li\n0.751953 0.249280 0.747728 Li\n0.878886 0.374437 0.125120 Li\n0.997633 0.501722 0.498919 Fe\n0.119794 0.620139 0.122686 Fe\n0.119559 0.378692 0.880647 Fe\n0.125664 0.120968 0.622026 Fe\n0.373727 0.881297 0.123953 Fe\n0.377999 0.620341 0.378621 Fe\n0.379947 0.377217 0.625114 Fe\n0.497100 0.497556 0.003829 Fe\n0.501281 0.995228 0.503482 Fe\n0.621886 0.879673 0.879989 Fe\n0.622693 0.122253 0.123501 Fe\n0.622630 0.377359 0.378083 Fe\n0.873136 0.620468 0.877181 Fe\n0.876638 0.879329 0.621029 Fe\n0.875784 0.122944 0.378671 Fe\n0.997730 0.003355 0.002529 Fe\n0.095302 0.130360 0.382716 O\n0.097238 0.886620 0.627042 O\n0.121863 0.610157 0.892346 O\n0.125046 0.394340 0.104735 O\n0.121856 0.144174 0.871978 O\n0.129535 0.369104 0.637205 O\n0.139497 0.619455 0.357957 O\n0.134502 0.861521 0.120416 O\n0.362716 0.131043 0.617269 O\n0.359158 0.376794 0.865421 O\n0.360648 0.629676 0.138620 O\n0.382985 0.854104 0.366674 O\n0.373336 0.614564 0.596984 O\n0.390411 0.390256 0.378671 O\n0.401893 0.114060 0.129733 O\n0.403452 0.873554 0.885243 O\n0.615296 0.375234 0.599042 O\n0.603463 0.602544 0.368025 O\n0.622448 0.890659 0.109731 O\n0.628379 0.105728 0.897799 O\n0.624056 0.357515 0.139119 O\n0.636319 0.135543 0.364841 O\n0.641739 0.878069 0.644996 O\n0.634370 0.635521 0.884786 O\n0.856346 0.361530 0.377100 O\n0.858475 0.121964 0.143361 O\n0.862831 0.870681 0.864541 O\n0.876090 0.646533 0.629572 O\n0.868426 0.897771 0.396564 O\n0.878062 0.110332 0.608101 O\n0.899214 0.386840 0.873434 O\n0.903197 0.625948 0.116735 O\n",
"nsites": 56,
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],
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"volume": 575.2457756942345,
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"formula_full": "Li8 Fe16 O32",
"formula_reduced": "Li(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -399.91229823,
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"updated_at": "2021-11-28T01:34:42.911000Z",
"spacegroup": 1
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{
"id": "mp-1206924",
"created_at": "2022-09-04T14:39:58.532588Z",
"structure_string": "Ba1 Zn2 Ge2\n1.0\n-2.289810 2.289810 5.349431\n2.289810 -2.289810 5.349431\n2.289810 2.289810 -5.349431\nBa Zn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.376132 0.376132 0.000000 Ge\n0.623868 0.623868 0.000000 Ge\n",
"nsites": 5,
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],
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"density": 6.118984537360575,
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"volume": 112.19318490143306,
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"formula_full": "Ba1 Zn2 Ge2",
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"formula_anonymous": "AB2C2",
"energy": -15.61780455,
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"spacegroup": 139
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{
"id": "mp-756709",
"created_at": "2022-09-04T14:39:58.539312Z",
"structure_string": "Mn4 O4 F8\n1.0\n5.115906 0.000000 0.000000\n0.000000 6.771375 0.000000\n0.000000 2.642366 7.461269\nMn O F\n4 4 8\ndirect\n0.933460 0.349595 0.325570 Mn\n0.566540 0.849595 0.325570 Mn\n0.433460 0.150405 0.674430 Mn\n0.066540 0.650405 0.674430 Mn\n0.412732 0.974101 0.061697 O\n0.087268 0.474101 0.061697 O\n0.912732 0.525899 0.938303 O\n0.587268 0.025899 0.938303 O\n0.787512 0.106598 0.260208 F\n0.712488 0.606598 0.260208 F\n0.291841 0.244563 0.418839 F\n0.208159 0.744563 0.418839 F\n0.791841 0.255437 0.581161 F\n0.708159 0.755437 0.581161 F\n0.287512 0.393402 0.739792 F\n0.212488 0.893402 0.739792 F\n",
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"elements": [
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"volume": 258.4711765511252,
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"formula_full": "Mn4 O4 F8",
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{
"id": "mp-779413",
"created_at": "2022-09-04T14:39:58.586310Z",
"structure_string": "Ba4 P16 O44\n1.0\n23.423964 0.000000 0.000000\n0.000000 6.350970 0.000000\n0.000000 2.355373 7.806628\nBa P O\n4 16 44\ndirect\n0.886451 0.992657 0.870321 Ba\n0.613549 0.992657 0.370321 Ba\n0.386451 0.007343 0.629679 Ba\n0.113549 0.007343 0.129679 Ba\n0.573762 0.655750 0.844200 P\n0.202740 0.589918 0.950832 P\n0.180252 0.640790 0.567380 P\n0.970644 0.583962 0.699926 P\n0.926238 0.655750 0.344200 P\n0.297260 0.589918 0.450832 P\n0.470644 0.416038 0.800074 P\n0.680252 0.359210 0.932620 P\n0.319748 0.640790 0.067380 P\n0.529356 0.583962 0.199926 P\n0.702740 0.410082 0.549168 P\n0.073762 0.344250 0.655800 P\n0.029356 0.416038 0.300074 P\n0.819748 0.359210 0.432620 P\n0.797260 0.410082 0.049168 P\n0.426238 0.344250 0.155800 P\n0.343609 0.847843 0.957154 O\n0.575084 0.848833 0.691379 O\n0.550500 0.722525 0.003914 O\n0.967096 0.742444 0.801981 O\n0.829515 0.619361 0.990121 O\n0.156391 0.847843 0.457154 O\n0.204626 0.665819 0.739963 O\n0.309657 0.787750 0.507231 O\n0.443020 0.635802 0.754693 O\n0.270942 0.528962 0.986588 O\n0.636910 0.562757 0.889645 O\n0.924916 0.848833 0.191379 O\n0.949500 0.722525 0.503914 O\n0.532904 0.742444 0.301981 O\n0.039724 0.555872 0.666016 O\n0.670485 0.619361 0.490121 O\n0.295374 0.665819 0.239963 O\n0.190343 0.787750 0.007231 O\n0.539724 0.444128 0.833984 O\n0.056980 0.635802 0.254693 O\n0.229058 0.528962 0.486588 O\n0.863090 0.562757 0.389645 O\n0.136910 0.437243 0.610355 O\n0.770942 0.471038 0.513412 O\n0.943020 0.364198 0.745307 O\n0.460276 0.555872 0.166016 O\n0.809657 0.212250 0.992769 O\n0.704626 0.334181 0.760037 O\n0.329515 0.380639 0.509879 O\n0.960276 0.444128 0.333984 O\n0.467096 0.257556 0.698019 O\n0.050500 0.277475 0.496086 O\n0.075084 0.151167 0.808621 O\n0.363090 0.437243 0.110355 O\n0.729058 0.471038 0.013412 O\n0.556980 0.364198 0.245307 O\n0.690343 0.212250 0.492769 O\n0.795374 0.334181 0.260037 O\n0.843609 0.152157 0.542846 O\n0.170485 0.380639 0.009879 O\n0.032904 0.257556 0.198019 O\n0.449500 0.277475 0.996086 O\n0.424916 0.151167 0.308621 O\n0.656391 0.152157 0.042846 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.500579399482433,
"density_atomic": 0.055108175886570215,
"volume": 1161.3521763400756,
"volume_molar": 10.927853559144182,
"formula_full": "Ba4 P16 O44",
"formula_reduced": "BaP4O11",
"formula_anonymous": "AB4C11",
"energy": -488.82984918,
"energy_per_atom": -7.6379663934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.60184918,
"band_gap": 5.1584,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.374000Z",
"spacegroup": 14
},
{
"id": "mp-1101643",
"created_at": "2022-09-04T14:39:58.641855Z",
"structure_string": "Li10 Ge2 As6\n1.0\n3.036560 6.743666 0.000000\n-3.036560 6.743666 0.000000\n0.000000 2.774651 8.217594\nLi Ge As\n10 2 6\ndirect\n0.585270 0.081051 0.085036 Li\n0.252349 0.747651 0.750000 Li\n0.588964 0.082658 0.579442 Li\n0.918949 0.414730 0.414964 Li\n0.411036 0.917342 0.420558 Li\n0.747651 0.252349 0.250000 Li\n0.082658 0.588964 0.079442 Li\n0.917342 0.411036 0.920558 Li\n0.414730 0.918949 0.914964 Li\n0.081051 0.585270 0.585036 Li\n0.234961 0.765039 0.250000 Ge\n0.765039 0.234961 0.750000 Ge\n0.146341 0.175630 0.672001 As\n0.853659 0.824370 0.327999 As\n0.175630 0.146341 0.172001 As\n0.500000 0.500000 0.000000 As\n0.824370 0.853659 0.827999 As\n0.500000 0.500000 0.500000 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ge",
"As"
],
"chemical_system": "As-Ge-Li",
"density": 3.27723955997472,
"density_atomic": 0.053483511016855605,
"volume": 336.5523253386863,
"volume_molar": 11.259808201638242,
"formula_full": "Li10 Ge2 As6",
"formula_reduced": "Li5GeAs3",
"formula_anonymous": "AB3C5",
"energy": -65.58517397,
"energy_per_atom": -3.6436207761111112,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.58517397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.214000Z",
"spacegroup": 15
}
]
}