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{
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"results": [
{
"id": "mp-1225237",
"created_at": "2022-09-04T14:48:03.661678Z",
"structure_string": "Ga2 P4 C6 N4 O16 F2\n1.0\n5.260936 -7.938595 0.000000\n5.260936 7.938595 0.000000\n0.000000 0.000000 7.322308\nGa P C N O F\n2 4 6 4 16 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.730290 0.000098 0.750000 P\n0.000098 0.730290 0.250000 P\n0.269710 0.999902 0.250000 P\n0.999902 0.269710 0.750000 P\n0.600328 0.399672 0.750000 C\n0.399672 0.600328 0.250000 C\n0.486552 0.266323 0.750000 C\n0.266323 0.486552 0.250000 C\n0.513448 0.733677 0.250000 C\n0.733677 0.513448 0.750000 C\n0.383851 0.142934 0.750000 N\n0.142934 0.383851 0.250000 N\n0.616149 0.857066 0.250000 N\n0.857066 0.616149 0.750000 N\n0.785603 0.943674 0.577719 O\n0.943674 0.785603 0.422281 O\n0.785603 0.943674 0.922281 O\n0.943674 0.785603 0.077719 O\n0.214397 0.056326 0.422281 O\n0.056326 0.214397 0.577719 O\n0.214397 0.056326 0.077719 O\n0.056326 0.214397 0.922281 O\n0.559521 0.955160 0.750000 O\n0.955160 0.559521 0.250000 O\n0.440479 0.044840 0.250000 O\n0.044840 0.440479 0.750000 O\n0.814142 0.185858 0.750000 O\n0.185858 0.814142 0.250000 O\n0.218444 0.781556 0.750000 O\n0.781556 0.218444 0.250000 O\n0.047685 0.952315 0.750000 F\n0.952315 0.047685 0.250000 F\n",
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"volume_molar": 10.833196946130702,
"formula_full": "Ga2 P4 C6 N4 O16 F2",
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"updated_at": "2021-11-28T01:38:28.706000Z",
"spacegroup": 63
},
{
"id": "mp-1212031",
"created_at": "2022-09-04T14:47:59.872722Z",
"structure_string": "K2 Ca2 Mg1 H2 S4 O16\n1.0\n6.963545 0.000000 0.000000\n-2.841062 6.391160 0.000000\n-2.256118 -2.710162 8.210823\nK Ca Mg H S O\n2 2 1 2 4 16\ndirect\n0.713435 0.481154 0.433600 K\n0.286565 0.518846 0.566400 K\n0.874697 0.136390 0.752325 Ca\n0.125303 0.863610 0.247675 Ca\n0.500000 0.000000 0.000000 Mg\n0.462222 0.666766 0.919060 H\n0.537778 0.333234 0.080940 H\n0.687183 0.946613 0.357829 S\n0.312817 0.053387 0.642171 S\n0.935110 0.687246 0.859469 S\n0.064890 0.312754 0.140531 S\n0.172310 0.870764 0.958186 O\n0.827690 0.129236 0.041814 O\n0.810529 0.771447 0.751345 O\n0.189471 0.228553 0.248655 O\n0.780611 0.828680 0.270438 O\n0.219389 0.171320 0.729562 O\n0.512459 0.972173 0.231073 O\n0.487541 0.027827 0.768927 O\n0.830626 0.623013 0.979375 O\n0.169374 0.376987 0.020625 O\n0.945975 0.503608 0.756336 O\n0.054025 0.496392 0.243664 O\n0.576034 0.821213 0.455611 O\n0.423966 0.178787 0.544389 O\n0.137919 0.829615 0.531796 O\n0.862081 0.170385 0.468204 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"K",
"Ca",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-K-Mg-O-S",
"density": 2.585273496770229,
"density_atomic": 0.07388682374569264,
"volume": 365.42374717486774,
"volume_molar": 8.150493490865577,
"formula_full": "K2 Ca2 Mg1 H2 S4 O16",
"formula_reduced": "K2Ca2MgH2(SO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -167.19745096,
"energy_per_atom": -6.192498183703703,
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"updated_at": "2021-11-28T01:38:30.865000Z",
"spacegroup": 2
},
{
"id": "mp-744001",
"created_at": "2022-09-04T14:48:03.540265Z",
"structure_string": "Fe4 H26 C12 N2 Cl4 O22\n1.0\n7.565868 4.678153 0.000000\n-7.565868 4.678153 0.000000\n0.000000 4.255964 11.910318\nFe H C N Cl O\n4 26 12 2 4 22\ndirect\n0.076417 0.663111 0.834597 Fe\n0.663111 0.076417 0.334597 Fe\n0.022824 0.928339 0.608112 Fe\n0.928339 0.022824 0.108112 Fe\n0.934818 0.607556 0.680539 H\n0.607556 0.934818 0.180539 H\n0.441369 0.192901 0.673062 H\n0.192901 0.441369 0.173062 H\n0.460911 0.140686 0.800880 H\n0.140686 0.460911 0.300880 H\n0.636901 0.303981 0.697548 H\n0.303981 0.636901 0.197548 H\n0.875868 0.499903 0.347182 H\n0.499903 0.875868 0.847182 H\n0.996399 0.655005 0.388894 H\n0.655005 0.996399 0.888894 H\n0.901093 0.328368 0.672089 H\n0.328368 0.901093 0.172089 H\n0.889926 0.424423 0.555487 H\n0.424423 0.889926 0.055487 H\n0.304622 0.310859 0.779878 H\n0.310859 0.304622 0.279878 H\n0.505256 0.485744 0.682402 H\n0.485744 0.505256 0.182402 H\n0.472418 0.529128 0.873920 H\n0.529128 0.472418 0.373920 H\n0.657335 0.502127 0.831961 H\n0.502127 0.657335 0.331961 H\n0.458501 0.324119 0.931177 H\n0.324119 0.458501 0.431177 H\n0.898753 0.768462 0.993458 C\n0.768462 0.898753 0.493458 C\n0.087164 0.922965 0.939081 C\n0.922965 0.087164 0.439081 C\n0.933946 0.297129 0.940625 C\n0.297129 0.933946 0.440625 C\n0.056876 0.391332 0.007160 C\n0.391332 0.056876 0.507160 C\n0.448160 0.375416 0.759146 C\n0.375416 0.448160 0.259146 C\n0.513584 0.435203 0.855001 C\n0.435203 0.513584 0.355001 C\n0.499986 0.245071 0.731394 N\n0.245071 0.499986 0.231394 N\n0.342752 0.726903 0.725791 Cl\n0.726903 0.342752 0.225791 Cl\n0.944773 0.056152 0.731570 Cl\n0.056152 0.944773 0.231570 Cl\n0.977109 0.708993 0.711838 O\n0.708993 0.977109 0.211838 O\n0.857750 0.636874 0.956911 O\n0.636874 0.857750 0.456911 O\n0.185391 0.904200 0.862283 O\n0.904200 0.185391 0.362283 O\n0.802029 0.788416 0.070476 O\n0.788416 0.802029 0.570476 O\n0.131719 0.056281 0.974043 O\n0.056281 0.131719 0.474043 O\n0.851970 0.131695 0.972676 O\n0.131695 0.851970 0.472676 O\n0.074436 0.293684 0.085556 O\n0.293684 0.074436 0.585556 O\n0.131882 0.556402 0.979274 O\n0.556402 0.131882 0.479274 O\n0.926886 0.395935 0.857762 O\n0.395935 0.926886 0.357762 O\n0.956184 0.531172 0.393900 O\n0.531172 0.956184 0.893900 O\n0.856800 0.402098 0.638057 O\n0.402098 0.856800 0.138057 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.803157817142329,
"density_atomic": 0.08302550117749255,
"volume": 843.1144528757914,
"volume_molar": 7.253362731440575,
"formula_full": "Fe4 H26 C12 N2 Cl4 O22",
"formula_reduced": "Fe2H13C6NCl2O11",
"formula_anonymous": "AB2C2D6E11F13",
"energy": -443.4853937200001,
"energy_per_atom": -6.33550562457143,
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"updated_at": "2021-11-28T01:38:24.151000Z",
"spacegroup": 9
},
{
"id": "mp-1204881",
"created_at": "2022-09-04T14:48:01.931118Z",
"structure_string": "Cs2 Mn2 Ga4 P6 H8 O28\n1.0\n5.245322 6.878177 0.000000\n-5.245322 6.878177 0.000000\n0.000000 2.902167 8.516314\nCs Mn Ga P H O\n2 2 4 6 8 28\ndirect\n0.639763 0.360237 0.750000 Cs\n0.360237 0.639763 0.250000 Cs\n0.720353 0.279647 0.250000 Mn\n0.279647 0.720353 0.750000 Mn\n0.097229 0.246356 0.426369 Ga\n0.753644 0.902771 0.073631 Ga\n0.902771 0.753644 0.573631 Ga\n0.246356 0.097229 0.926369 Ga\n0.420385 0.162526 0.172545 P\n0.837474 0.579615 0.327455 P\n0.579615 0.837474 0.827455 P\n0.162526 0.420385 0.672545 P\n0.003528 0.996472 0.750000 P\n0.996472 0.003528 0.250000 P\n0.461753 0.217448 0.502637 H\n0.782552 0.538247 0.997363 H\n0.538247 0.782552 0.497363 H\n0.217448 0.461753 0.002637 H\n0.610184 0.072982 0.550829 H\n0.927018 0.389816 0.949171 H\n0.389816 0.927018 0.449171 H\n0.072982 0.610184 0.050829 H\n0.223970 0.324003 0.536623 O\n0.675997 0.776030 0.963377 O\n0.776030 0.675997 0.463377 O\n0.324003 0.223970 0.036623 O\n0.298334 0.122363 0.334112 O\n0.877637 0.701666 0.165888 O\n0.701666 0.877637 0.665888 O\n0.122363 0.298334 0.834112 O\n0.007662 0.463237 0.338953 O\n0.536763 0.992338 0.161047 O\n0.992338 0.536763 0.661047 O\n0.463237 0.007662 0.838953 O\n0.973639 0.146292 0.615405 O\n0.853708 0.026361 0.884595 O\n0.026361 0.853708 0.384595 O\n0.146292 0.973639 0.115405 O\n0.974773 0.167779 0.302721 O\n0.832221 0.025227 0.197279 O\n0.025227 0.832221 0.697279 O\n0.167779 0.974773 0.802721 O\n0.705147 0.492049 0.329722 O\n0.507951 0.294853 0.170278 O\n0.294853 0.507951 0.670278 O\n0.492049 0.705147 0.829722 O\n0.581849 0.185442 0.489493 O\n0.814558 0.418151 0.010507 O\n0.418151 0.814558 0.510507 O\n0.185442 0.581849 0.989493 O\n",
"nsites": 50,
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"elements": [
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"Ga",
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],
"chemical_system": "Cs-Ga-H-Mn-O-P",
"density": 3.503352459058761,
"density_atomic": 0.08136597662555373,
"volume": 614.5074645892844,
"volume_molar": 7.401300899654773,
"formula_full": "Cs2 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "CsMnGa2P3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -344.69280323,
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"updated_at": "2021-11-28T01:38:18.476000Z",
"spacegroup": 15
},
{
"id": "mp-1201788",
"created_at": "2022-09-04T14:47:59.951198Z",
"structure_string": "Na2 U2 Co1 H8 C12 O28\n1.0\n6.502846 0.029274 0.573983\n2.814104 7.134360 1.962943\n0.069263 -0.041576 13.005328\nNa U Co H C O\n2 2 1 8 12 28\ndirect\n0.747185 0.838437 0.791064 Na\n0.252815 0.161563 0.208936 Na\n0.763223 0.337473 0.803450 U\n0.236777 0.662527 0.196550 U\n0.500000 0.000000 0.500000 Co\n0.916100 0.852219 0.575546 H\n0.083900 0.147781 0.424454 H\n0.806242 0.060583 0.593692 H\n0.193758 0.939416 0.406308 H\n0.751033 0.978471 0.319080 H\n0.248967 0.021529 0.680920 H\n0.647873 0.193324 0.325582 H\n0.352127 0.806676 0.674418 H\n0.309217 0.249935 0.773947 C\n0.690783 0.750065 0.226053 C\n0.215252 0.455085 0.780759 C\n0.784748 0.544915 0.219241 C\n0.803389 0.386971 0.543579 C\n0.196611 0.613029 0.456421 C\n0.696630 0.590288 0.560613 C\n0.303370 0.409712 0.439387 C\n0.524367 0.589824 0.978807 C\n0.475633 0.410176 0.021194 C\n0.973518 0.932151 0.975157 C\n0.026482 0.067849 0.024843 C\n0.169384 0.176789 0.766670 O\n0.830616 0.823211 0.233330 O\n0.007288 0.528426 0.789871 O\n0.992712 0.471574 0.210129 O\n0.353492 0.533705 0.776051 O\n0.646508 0.466295 0.223949 O\n0.517485 0.169160 0.774724 O\n0.482515 0.830840 0.225276 O\n0.821976 0.261641 0.631969 O\n0.178024 0.738359 0.368031 O\n0.680703 0.598703 0.658244 O\n0.319297 0.401297 0.341756 O\n0.633141 0.728684 0.482907 O\n0.366859 0.271316 0.517093 O\n0.861084 0.355491 0.454805 O\n0.138916 0.644509 0.545195 O\n0.631152 0.599624 0.892058 O\n0.368848 0.400376 0.107942 O\n0.456525 0.713004 0.032551 O\n0.543475 0.286996 0.967449 O\n0.889115 0.999321 0.882363 O\n0.110885 0.000679 0.117637 O\n0.015924 0.767271 0.029070 O\n0.984076 0.232729 0.970930 O\n0.778082 0.944518 0.598141 O\n0.221918 0.055482 0.401859 O\n0.692595 0.064241 0.368058 O\n0.307405 0.935759 0.631942 O\n",
"nsites": 53,
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],
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"density_atomic": 0.08797015139237878,
"volume": 602.4770807043491,
"volume_molar": 6.8456637446706985,
"formula_full": "Na2 U2 Co1 H8 C12 O28",
"formula_reduced": "Na2U2CoH8(C3O7)4",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -401.16709242,
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"spacegroup": 2
},
{
"id": "mp-1233215",
"created_at": "2022-09-04T14:48:05.329956Z",
"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.569596 -2.785425 2.513835\n5.054952 -3.603550 -2.785336\n4.145822 -3.239468 5.781221\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.484197 0.993278 0.496688 Rb\n0.238308 0.231779 0.013389 Mg\n0.966168 0.516510 0.031154 Cu\n0.511326 0.811784 0.981951 Cu\n0.757664 0.540717 0.747242 H\n0.211506 0.426201 0.260218 H\n0.696532 0.649717 0.881195 H\n0.074830 0.237031 0.703951 S\n0.914951 0.774963 0.306428 S\n0.764740 0.107646 0.766394 O\n0.196153 0.446772 0.766317 O\n0.225216 0.941215 0.209189 O\n0.792991 0.542121 0.278185 O\n0.692520 0.499622 0.885523 O\n0.242317 0.469801 0.122978 O\n0.148108 0.063833 0.813199 O\n0.819007 0.934233 0.205407 O\n0.171557 0.321185 0.500351 O\n0.857700 0.722987 0.509242 O\n",
"nsites": 19,
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],
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"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
"formula_reduced": "RbMgCu2H3(SO5)2",
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"energy": -110.91943635,
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},
{
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H\n0.818774 0.823483 0.651586 H\n0.318774 0.676517 0.151586 H\n0.400859 0.468985 0.246644 H\n0.900859 0.031015 0.746644 H\n0.599141 0.531015 0.753356 H\n0.099141 0.968985 0.253356 H\n0.247731 0.422319 0.200316 H\n0.747731 0.077681 0.700316 H\n0.752269 0.577681 0.799684 H\n0.252269 0.922319 0.299684 H\n0.388312 0.352896 0.187728 H\n0.888312 0.147104 0.687728 H\n0.611688 0.647104 0.812272 H\n0.111688 0.852896 0.312272 H\n0.561464 0.187702 0.147799 C\n0.061464 0.312298 0.647799 C\n0.438536 0.812298 0.852201 C\n0.938536 0.687702 0.352201 C\n0.762247 0.269562 0.186579 C\n0.262247 0.230438 0.686579 C\n0.237753 0.730438 0.813421 C\n0.737753 0.769562 0.313421 C\n0.784465 0.072398 0.487534 C\n0.284465 0.427602 0.987534 C\n0.215535 0.927602 0.512466 C\n0.715535 0.572398 0.012466 C\n0.888409 0.090744 0.371497 C\n0.388409 0.409256 0.871497 C\n0.111591 0.909256 0.628503 C\n0.611591 0.590744 0.128503 C\n0.435267 0.151849 0.472654 C\n0.935267 0.348151 0.972654 C\n0.564733 0.848151 0.527346 C\n0.064733 0.651849 0.027346 C\n0.564075 0.303379 0.512238 C\n0.064075 0.196621 0.012238 C\n0.435925 0.696621 0.487762 C\n0.935925 0.803379 0.987762 C\n0.874057 0.349972 0.420902 C\n0.374057 0.150028 0.920902 C\n0.125943 0.650028 0.579098 C\n0.625943 0.849972 0.079098 C\n0.703496 0.436139 0.334108 C\n0.203496 0.063861 0.834108 C\n0.296504 0.563861 0.665892 C\n0.796504 0.936139 0.165892 C\n0.267156 0.412169 0.402686 C\n0.767156 0.087831 0.902686 C\n0.732844 0.587831 0.597314 C\n0.232844 0.912169 0.097314 C\n0.202524 0.220737 0.295357 C\n0.702524 0.279263 0.795357 C\n0.797476 0.779263 0.704643 C\n0.297476 0.720737 0.204643 C\n0.343997 0.398641 0.231495 C\n0.843997 0.101359 0.731495 C\n0.656003 0.601359 0.768505 C\n0.156003 0.898641 0.268505 C\n0.479875 0.272997 0.365932 N\n0.979875 0.227003 0.865932 N\n0.520125 0.727003 0.634068 N\n0.020125 0.772997 0.134068 N\n0.523704 0.227202 0.446006 N\n0.023704 0.272798 0.946006 N\n0.476296 0.772798 0.553994 N\n0.976296 0.727202 0.053994 N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Ta",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.4357282299723049,
"density_atomic": 0.09368630226891489,
"volume": 2220.175147941711,
"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
"formula_anonymous": "ABCD5E11F33",
"energy": -1148.83634489,
"energy_per_atom": -5.523251658125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.16034489,
"band_gap": 3.0961000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.985000Z",
"spacegroup": 14
},
{
"id": "mp-757236",
"created_at": "2022-09-04T14:44:57.697247Z",
"structure_string": "Li6 Mn1 Ni1 P2 C2 O14\n1.0\n8.515213 0.102122 0.000275\n0.454047 4.978701 0.000006\n0.000212 -0.000006 6.499774\nLi Mn Ni P C O\n6 1 1 2 2 14\ndirect\n0.102368 0.791051 0.249886 Li\n0.271171 0.263783 0.018139 Li\n0.271162 0.263788 0.481754 Li\n0.728753 0.733947 0.517651 Li\n0.728708 0.733996 0.982336 Li\n0.895468 0.208306 0.749993 Li\n0.658717 0.220606 0.250017 Mn\n0.333036 0.792119 0.750113 Ni\n0.407876 0.729416 0.250019 P\n0.586298 0.264769 0.750056 P\n0.043740 0.683425 0.749984 C\n0.963987 0.322587 0.249954 C\n0.071393 0.933197 0.750033 O\n0.107225 0.389937 0.249843 O\n0.166538 0.502632 0.749939 O\n0.307263 0.839756 0.062476 O\n0.307282 0.839824 0.437578 O\n0.422462 0.160072 0.750070 O\n0.422003 0.415089 0.250039 O\n0.563310 0.579536 0.750008 O\n0.576365 0.817144 0.249983 O\n0.691913 0.159679 0.934692 O\n0.691915 0.159580 0.565421 O\n0.844571 0.509983 0.250052 O\n0.901360 0.611568 0.749986 O\n0.935123 0.074211 0.249976 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Ni-O-P",
"density": 2.8066592611226433,
"density_atomic": 0.09445800965648574,
"volume": 275.2545823753208,
"volume_molar": 6.375468614996912,
"formula_full": "Li6 Mn1 Ni1 P2 C2 O14",
"formula_reduced": "Li6MnNiP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -186.13889481,
"energy_per_atom": -7.159188261923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.31189481,
"band_gap": 2.3725,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9998694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.317000Z",
"spacegroup": 6
}
]
}