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{
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"structure_string": "Zn12 H96 C16 Se20 N48 O60\n1.0\n9.089437 -0.000000 0.000000\n-0.000000 15.521566 0.000000\n0.000000 0.000000 20.955145\nZn H C Se N O\n12 96 16 20 48 60\ndirect\n0.534793 0.261230 0.900925 Zn\n0.465207 0.738770 0.400925 Zn\n0.534793 0.238770 0.099075 Zn\n0.465207 0.761230 0.599075 Zn\n0.465207 0.738770 0.099075 Zn\n0.534793 0.261230 0.599075 Zn\n0.465207 0.761230 0.900925 Zn\n0.534793 0.238770 0.400925 Zn\n0.918734 0.250000 0.000000 Zn\n0.081266 0.750000 0.500000 Zn\n0.081266 0.750000 0.000000 Zn\n0.918734 0.250000 0.500000 Zn\n0.976237 0.441778 0.645746 H\n0.023763 0.558222 0.145746 H\n0.976237 0.058222 0.354254 H\n0.023763 0.941778 0.854254 H\n0.023763 0.558222 0.354254 H\n0.976237 0.441778 0.854254 H\n0.023763 0.941778 0.645746 H\n0.976237 0.058222 0.145746 H\n0.811915 0.420485 0.689938 H\n0.188085 0.579515 0.189938 H\n0.811915 0.079515 0.310062 H\n0.188085 0.920485 0.810062 H\n0.188085 0.579515 0.310062 H\n0.811915 0.420485 0.810062 H\n0.188085 0.920485 0.689938 H\n0.811915 0.079515 0.189938 H\n0.986200 0.570056 0.584503 H\n0.013800 0.429944 0.084503 H\n0.986200 0.929944 0.415497 H\n0.013800 0.070056 0.915497 H\n0.013800 0.429944 0.415497 H\n0.986200 0.570056 0.915497 H\n0.013800 0.070056 0.584503 H\n0.986200 0.929944 0.084503 H\n0.835330 0.636030 0.581975 H\n0.164670 0.363970 0.081975 H\n0.835330 0.863970 0.418025 H\n0.164670 0.136030 0.918025 H\n0.164670 0.363970 0.418025 H\n0.835330 0.636030 0.918025 H\n0.164670 0.136030 0.581975 H\n0.835330 0.863970 0.081975 H\n0.614587 0.505269 0.681569 H\n0.385413 0.494731 0.181569 H\n0.614587 0.994731 0.318431 H\n0.385413 0.005269 0.818431 H\n0.385413 0.494731 0.318431 H\n0.614587 0.505269 0.818431 H\n0.385413 0.005269 0.681569 H\n0.614587 0.994731 0.181569 H\n0.607920 0.588492 0.625694 H\n0.392080 0.411508 0.125694 H\n0.607920 0.911508 0.374306 H\n0.392080 0.088492 0.874306 H\n0.392080 0.411508 0.374306 H\n0.607920 0.588492 0.874306 H\n0.392080 0.088492 0.625694 H\n0.607920 0.911508 0.125694 H\n0.214496 0.238595 0.791886 H\n0.785504 0.761405 0.291886 H\n0.214496 0.261405 0.208114 H\n0.785504 0.738595 0.708114 H\n0.785504 0.761405 0.208114 H\n0.214496 0.238595 0.708114 H\n0.785504 0.738595 0.791886 H\n0.214496 0.261405 0.291886 H\n0.824433 0.243653 0.806163 H\n0.175567 0.756347 0.306163 H\n0.824433 0.256347 0.193837 H\n0.175567 0.743653 0.693837 H\n0.175567 0.756347 0.193837 H\n0.824433 0.243653 0.693837 H\n0.175567 0.743653 0.806163 H\n0.824433 0.256347 0.306163 H\n0.991191 0.246665 0.848361 H\n0.008809 0.753335 0.348361 H\n0.991191 0.253335 0.151639 H\n0.008809 0.746665 0.651639 H\n0.008809 0.753335 0.151639 H\n0.991191 0.246665 0.651639 H\n0.008809 0.746665 0.848361 H\n0.991191 0.253335 0.348361 H\n0.202332 0.412580 0.793066 H\n0.797668 0.587420 0.293066 H\n0.202332 0.087420 0.206934 H\n0.797668 0.912580 0.706934 H\n0.797668 0.587420 0.206934 H\n0.202332 0.412580 0.706934 H\n0.797668 0.912580 0.793066 H\n0.202332 0.087420 0.293066 H\n0.279706 0.526843 0.654127 H\n0.720294 0.473157 0.154127 H\n0.279706 0.973157 0.345873 H\n0.720294 0.026843 0.845873 H\n0.720294 0.473157 0.345873 H\n0.279706 0.526843 0.845873 H\n0.720294 0.026843 0.654127 H\n0.279706 0.973157 0.154127 H\n0.345471 0.620749 0.692687 H\n0.654529 0.379251 0.192687 H\n0.345471 0.879251 0.307313 H\n0.654529 0.120749 0.807313 H\n0.654529 0.379251 0.307313 H\n0.345471 0.620749 0.807313 H\n0.654529 0.120749 0.692687 H\n0.345471 0.879251 0.192687 H\n0.806973 0.527955 0.635984 C\n0.193027 0.472045 0.135984 C\n0.806973 0.972045 0.364016 C\n0.193027 0.027955 0.864016 C\n0.193027 0.472045 0.364016 C\n0.806973 0.527955 0.864016 C\n0.193027 0.027955 0.635984 C\n0.806973 0.972045 0.135984 C\n0.009931 0.237897 0.750000 C\n0.990069 0.762103 0.250000 C\n0.009931 0.262103 0.250000 C\n0.990069 0.737897 0.750000 C\n0.287598 0.518247 0.750000 C\n0.712402 0.481753 0.250000 C\n0.287598 0.981753 0.250000 C\n0.712402 0.018247 0.750000 C\n0.211662 0.343426 0.930360 Se\n0.788338 0.656574 0.430360 Se\n0.211662 0.156574 0.069640 Se\n0.788338 0.843426 0.569640 Se\n0.788338 0.656574 0.069640 Se\n0.211662 0.343426 0.569640 Se\n0.788338 0.843426 0.930360 Se\n0.211662 0.156574 0.430360 Se\n0.668806 0.101593 0.987180 Se\n0.331194 0.898407 0.487180 Se\n0.668806 0.398407 0.012820 Se\n0.331194 0.601593 0.512820 Se\n0.331194 0.898407 0.012820 Se\n0.668806 0.101593 0.512820 Se\n0.331194 0.601593 0.987180 Se\n0.668806 0.398407 0.487180 Se\n0.541361 0.303709 0.750000 Se\n0.458639 0.696291 0.250000 Se\n0.541361 0.196291 0.250000 Se\n0.458639 0.803709 0.750000 Se\n0.874085 0.460734 0.662181 N\n0.125915 0.539266 0.162181 N\n0.874085 0.039266 0.337819 N\n0.125915 0.960734 0.837819 N\n0.125915 0.539266 0.337819 N\n0.874085 0.460734 0.837819 N\n0.125915 0.960734 0.662181 N\n0.874085 0.039266 0.162181 N\n0.875824 0.576418 0.591693 N\n0.124176 0.423582 0.091693 N\n0.875824 0.923582 0.408307 N\n0.124176 0.076418 0.908307 N\n0.124176 0.423582 0.408307 N\n0.875824 0.576418 0.908307 N\n0.124176 0.076418 0.591693 N\n0.875824 0.923582 0.091693 N\n0.669430 0.548685 0.653872 N\n0.330570 0.451315 0.153871 N\n0.669430 0.951315 0.346129 N\n0.330570 0.048685 0.846128 N\n0.330570 0.451315 0.346129 N\n0.669430 0.548685 0.846128 N\n0.330570 0.048685 0.653872 N\n0.669430 0.951315 0.153871 N\n0.157920 0.233337 0.750000 N\n0.842080 0.766663 0.250000 N\n0.157920 0.266663 0.250000 N\n0.842080 0.733337 0.750000 N\n0.937257 0.239442 0.805403 N\n0.062743 0.760558 0.305403 N\n0.937257 0.260558 0.194597 N\n0.062743 0.739442 0.694597 N\n0.062743 0.760558 0.194597 N\n0.937257 0.239442 0.694597 N\n0.062743 0.739442 0.805403 N\n0.937257 0.260558 0.305403 N\n0.230999 0.438907 0.750000 N\n0.769001 0.561093 0.250000 N\n0.230999 0.061093 0.250000 N\n0.769001 0.938907 0.750000 N\n0.318991 0.556511 0.694231 N\n0.681009 0.443489 0.194231 N\n0.318991 0.943489 0.305769 N\n0.681009 0.056511 0.805769 N\n0.681009 0.443489 0.305769 N\n0.318991 0.556511 0.805769 N\n0.681009 0.056511 0.694231 N\n0.318991 0.943489 0.194231 N\n0.527673 0.146851 0.942168 O\n0.472327 0.853149 0.442168 O\n0.527673 0.353149 0.057832 O\n0.472327 0.646851 0.557832 O\n0.472327 0.853149 0.057832 O\n0.527673 0.146851 0.557832 O\n0.472327 0.646851 0.942168 O\n0.527673 0.353149 0.442168 O\n0.618247 0.243292 0.812803 O\n0.381753 0.756708 0.312803 O\n0.618247 0.256708 0.187197 O\n0.381753 0.743292 0.687197 O\n0.381753 0.756708 0.187197 O\n0.618247 0.243292 0.687197 O\n0.381753 0.743292 0.812803 O\n0.618247 0.256708 0.312803 O\n0.324488 0.283068 0.879630 O\n0.675512 0.716932 0.379630 O\n0.324488 0.216932 0.120370 O\n0.675512 0.783068 0.620370 O\n0.675512 0.716932 0.120370 O\n0.324488 0.283068 0.620370 O\n0.675512 0.783068 0.879630 O\n0.324488 0.216932 0.379630 O\n0.653286 0.352660 0.938511 O\n0.346714 0.647340 0.438511 O\n0.653286 0.147340 0.061489 O\n0.346714 0.852660 0.561489 O\n0.346714 0.647340 0.061489 O\n0.653286 0.352660 0.561489 O\n0.346714 0.852660 0.938511 O\n0.653286 0.147340 0.438511 O\n0.825813 0.150300 0.957265 O\n0.174187 0.849700 0.457265 O\n0.825813 0.349700 0.042735 O\n0.174187 0.650300 0.542735 O\n0.174187 0.849700 0.042735 O\n0.825813 0.150300 0.542735 O\n0.174187 0.650300 0.957265 O\n0.825813 0.349700 0.457265 O\n0.057431 0.276676 0.927764 O\n0.942569 0.723324 0.427764 O\n0.057431 0.223324 0.072236 O\n0.942569 0.776676 0.572236 O\n0.942569 0.723324 0.072236 O\n0.057431 0.276676 0.572236 O\n0.942569 0.776676 0.927764 O\n0.057431 0.223324 0.427764 O\n0.162316 0.428130 0.883419 O\n0.837684 0.571870 0.383419 O\n0.162316 0.071870 0.116581 O\n0.837684 0.928130 0.616581 O\n0.837684 0.571870 0.116581 O\n0.162316 0.428130 0.616581 O\n0.837684 0.928130 0.883419 O\n0.162316 0.071870 0.383419 O\n0.642002 0.395810 0.750000 O\n0.357998 0.604190 0.250000 O\n0.642002 0.104190 0.250000 O\n0.357998 0.895810 0.750000 O\n",
"nsites": 252,
"nelements": 6,
"elements": [
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"H",
"C",
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"N",
"O"
],
"chemical_system": "C-H-N-O-Se-Zn",
"density": 2.406965573389977,
"density_atomic": 0.08523880464661832,
"volume": 2956.3999758647205,
"volume_molar": 7.0650225386976,
"formula_full": "Zn12 H96 C16 Se20 N48 O60",
"formula_reduced": "Zn3H24C4Se5(N4O5)3",
"formula_anonymous": "A3B4C5D12E15F24",
"energy": -1467.51824908,
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"energy_uncorrected": -1408.97024908,
"band_gap": 4.199,
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"updated_at": "2021-11-28T01:37:31.524000Z",
"spacegroup": 57
},
{
"id": "mp-1233794",
"created_at": "2022-09-04T14:46:17.683108Z",
"structure_string": "Mg1 Si5 O10\n1.0\n6.959074 0.000000 0.000000\n0.000000 6.959074 0.000000\n0.000000 0.000000 6.472786\nMg Si O\n1 5 10\ndirect\n0.500000 0.500000 0.500000 Mg\n0.269352 0.000000 0.119187 Si\n0.000000 0.730648 0.880813 Si\n0.000000 0.269352 0.880813 Si\n0.730648 0.000000 0.119187 Si\n0.000000 0.000000 0.500000 Si\n0.192406 0.000000 0.356937 O\n0.000000 0.807594 0.643063 O\n0.000000 0.192406 0.643063 O\n0.807594 0.000000 0.356937 O\n0.192095 0.192095 0.000000 O\n0.192095 0.807905 0.000000 O\n0.807905 0.192095 0.000000 O\n0.807905 0.807905 0.000000 O\n0.500000 0.000000 0.119828 O\n0.000000 0.500000 0.880172 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 1.7201751559510954,
"density_atomic": 0.05104178155868324,
"volume": 313.46868215414156,
"volume_molar": 11.798453298649628,
"formula_full": "Mg1 Si5 O10",
"formula_reduced": "Mg(SiO2)5",
"formula_anonymous": "AB5C10",
"energy": -125.35173174,
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"updated_at": "2021-11-28T01:37:28.225000Z",
"spacegroup": 115
},
{
"id": "mp-767053",
"created_at": "2022-09-04T14:46:23.529870Z",
"structure_string": "Li8 Co4 C8 O24\n1.0\n-2.085413 0.021877 4.745178\n-4.514631 0.175274 -4.789526\n-0.555806 -15.637219 -0.113891\nLi Co C O\n8 4 8 24\ndirect\n0.197059 0.841593 0.278615 Li\n0.196848 0.841443 0.778619 Li\n0.354939 0.745753 0.039513 Li\n0.355112 0.745766 0.539536 Li\n0.862098 0.262748 0.209023 Li\n0.862224 0.262802 0.709036 Li\n0.650836 0.248526 0.459486 Li\n0.650829 0.248677 0.959514 Li\n0.004833 0.004693 0.500835 Co\n0.503844 0.499573 0.752283 Co\n0.004695 0.004714 0.000812 Co\n0.503751 0.499463 0.252266 Co\n0.705420 0.862224 0.370138 C\n0.705354 0.862363 0.870114 C\n0.802164 0.645352 0.121327 C\n0.802378 0.645460 0.621367 C\n0.203719 0.353284 0.380413 C\n0.203759 0.353424 0.880430 C\n0.302514 0.140075 0.132215 C\n0.302705 0.140206 0.632221 C\n0.964540 0.882209 0.371835 O\n0.964430 0.882339 0.871815 O\n0.601899 0.905092 0.441277 O\n0.601800 0.905211 0.941248 O\n0.556348 0.808740 0.301779 O\n0.556247 0.808866 0.801741 O\n0.955647 0.703105 0.053299 O\n0.955858 0.703145 0.553348 O\n0.903411 0.600840 0.192577 O\n0.903602 0.601028 0.692638 O\n0.542643 0.623327 0.122995 O\n0.542805 0.623395 0.623011 O\n0.464133 0.374854 0.379804 O\n0.464222 0.375055 0.879836 O\n0.102328 0.387021 0.308482 O\n0.102378 0.387135 0.808490 O\n0.441802 0.178158 0.203408 O\n0.442039 0.178378 0.703403 O\n0.054455 0.306501 0.449767 O\n0.054473 0.306611 0.949779 O\n0.410978 0.102749 0.061653 O\n0.411128 0.102795 0.561660 O\n0.047130 0.128651 0.129408 O\n0.047308 0.128762 0.629411 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.6047387588411985,
"density_atomic": 0.08948009026986899,
"volume": 491.7294994595721,
"volume_molar": 6.730146049067924,
"formula_full": "Li8 Co4 C8 O24",
"formula_reduced": "Li2Co(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -321.72675785,
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"energy_uncorrected": -298.68675785,
"band_gap": 1.9962,
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"updated_at": "2021-11-28T01:37:31.367000Z",
"spacegroup": 1
},
{
"id": "mp-1244969",
"created_at": "2022-09-04T14:46:52.262642Z",
"structure_string": "Zn50 S50\n1.0\n12.906070 -0.033669 0.165617\n0.007202 14.154507 -0.369354\n0.160312 -0.363254 12.750577\nZn S\n50 50\ndirect\n0.549594 0.932032 0.357142 Zn\n0.153276 0.632044 0.798111 Zn\n0.341406 0.625766 0.552866 Zn\n0.071867 0.283564 0.446823 Zn\n0.473992 0.498626 0.760052 Zn\n0.099195 0.832612 0.826994 Zn\n0.575421 0.145206 0.237945 Zn\n0.765621 0.702596 0.297757 Zn\n0.073182 0.384560 0.619410 Zn\n0.330279 0.255010 0.206263 Zn\n0.037650 0.006306 0.365770 Zn\n0.035849 0.134441 0.222457 Zn\n0.361091 0.807824 0.733531 Zn\n0.835179 0.985354 0.900034 Zn\n0.130514 0.130966 0.967266 Zn\n0.182496 0.811788 0.241324 Zn\n0.218131 0.101960 0.726617 Zn\n0.598259 0.363356 0.125958 Zn\n0.870024 0.262462 0.931930 Zn\n0.506539 0.013252 0.643626 Zn\n0.732169 0.865483 0.510415 Zn\n0.569241 0.647369 0.364681 Zn\n0.563689 0.554507 0.914393 Zn\n0.483974 0.988022 0.877198 Zn\n0.727054 0.127962 0.789283 Zn\n0.793190 0.260108 0.362225 Zn\n0.955264 0.485346 0.119306 Zn\n0.975055 0.964002 0.185464 Zn\n0.669193 0.627925 0.624701 Zn\n0.850005 0.105439 0.635097 Zn\n0.323611 0.050273 0.283901 Zn\n0.626686 0.679871 0.168605 Zn\n0.876877 0.703942 0.788965 Zn\n0.087340 0.402482 0.285672 Zn\n0.323341 0.586227 0.356492 Zn\n0.993849 0.465471 0.903147 Zn\n0.458012 0.526682 0.127967 Zn\n0.208741 0.867681 0.495853 Zn\n0.695980 0.847489 0.818084 Zn\n0.659021 0.265965 0.641796 Zn\n0.244694 0.473959 0.474598 Zn\n0.241014 0.911939 0.971144 Zn\n0.961144 0.763127 0.079714 Zn\n0.050872 0.623387 0.307528 Zn\n0.207243 0.554284 0.066405 Zn\n0.488084 0.900111 0.106893 Zn\n0.817066 0.402102 0.724472 Zn\n0.407229 0.210734 0.919664 Zn\n0.913825 0.585750 0.549545 Zn\n0.725150 0.894508 0.041336 Zn\n0.074150 0.600564 0.955163 S\n0.803237 0.239973 0.538603 S\n0.150310 0.989891 0.843327 S\n0.009825 0.645541 0.688923 S\n0.700873 0.680949 0.799908 S\n0.204161 0.134700 0.155060 S\n0.535145 0.125407 0.808125 S\n0.623387 0.992837 0.502523 S\n0.939973 0.815536 0.911298 S\n0.710441 0.304416 0.820826 S\n0.117442 0.418526 0.113376 S\n0.053095 0.094427 0.643665 S\n0.260413 0.761973 0.873515 S\n0.520838 0.877216 0.745588 S\n0.637387 0.520538 0.072421 S\n0.109676 0.869905 0.097511 S\n0.915964 0.635771 0.195230 S\n0.435634 0.311496 0.068134 S\n0.241806 0.218459 0.860487 S\n0.773515 0.495072 0.592411 S\n0.230619 0.338250 0.362107 S\n0.849811 0.415385 0.000431 S\n0.520272 0.673768 0.541357 S\n0.052106 0.128137 0.489677 S\n0.294795 0.543534 0.719435 S\n0.982086 0.356260 0.767423 S\n0.383041 0.000020 0.019801 S\n0.426717 0.175894 0.326824 S\n0.072820 0.849144 0.386660 S\n0.612876 0.988820 0.201986 S\n0.786340 0.712512 0.478175 S\n0.836990 0.859283 0.180462 S\n0.349819 0.080838 0.595829 S\n0.487788 0.280805 0.617538 S\n0.212486 0.648601 0.237203 S\n0.288584 0.006527 0.467398 S\n0.370027 0.583105 0.001357 S\n0.245428 0.763250 0.610651 S\n0.040400 0.514877 0.431747 S\n0.522540 0.420358 0.602758 S\n0.587650 0.777055 0.037002 S\n0.873946 0.947157 0.574471 S\n0.698084 0.257521 0.210392 S\n0.351722 0.879220 0.238946 S\n0.249915 0.415699 0.641235 S\n0.475334 0.513566 0.301219 S\n0.940510 0.122652 0.982564 S\n0.863168 0.889496 0.721542 S\n0.429596 0.811408 0.356803 S\n0.963283 0.273095 0.294980 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4776152100871034,
"density_atomic": 0.04297081952417845,
"volume": 2327.1606431367422,
"volume_molar": 14.01448896410159,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.33420456,
"energy_per_atom": -3.3333420456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.18420456,
"band_gap": 0.2203999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.627000Z",
"spacegroup": 1
},
{
"id": "mp-1221953",
"created_at": "2022-09-04T14:48:25.078214Z",
"structure_string": "Mg2 Ni2 O4\n1.0\n-2.123625 -2.123625 0.000000\n-2.123625 0.000000 -2.123625\n4.185530 -6.309154 -6.309154\nMg Ni O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.625360 0.625360 0.123921 O\n0.125360 0.125360 0.623921 O\n0.874640 0.874640 0.376079 O\n0.374640 0.374640 0.876079 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 5.039671333903162,
"density_atomic": 0.10556643176491248,
"volume": 75.78166531019372,
"volume_molar": 5.704598194064945,
"formula_full": "Mg2 Ni2 O4",
"formula_reduced": "MgNiO2",
"formula_anonymous": "ABC2",
"energy": -51.68329636,
"energy_per_atom": -6.460412045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.85329636,
"band_gap": 3.4026000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40Z",
"spacegroup": 166
}
]
}