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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10410",
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"results": [
{
"id": "mp-754235",
"created_at": "2022-09-04T14:43:19.837823Z",
"structure_string": "Li4 Mn4 P8 H4 O28\n1.0\n-0.152790 -3.773308 5.490336\n6.588694 -0.096576 0.059876\n-1.343152 11.273459 5.227779\nLi Mn P H O\n4 4 8 4 28\ndirect\n0.966251 0.119397 0.120622 Li\n0.466258 0.119289 0.620581 Li\n0.533587 0.880652 0.379347 Li\n0.033866 0.880688 0.879455 Li\n0.830825 0.348133 0.552245 Mn\n0.169728 0.652399 0.447861 Mn\n0.330202 0.347406 0.052054 Mn\n0.669821 0.652685 0.947845 Mn\n0.157757 0.157961 0.386438 P\n0.657797 0.157902 0.886401 P\n0.342188 0.842100 0.113557 P\n0.842125 0.842019 0.613548 P\n0.502617 0.386590 0.320013 P\n0.002649 0.386485 0.820075 P\n0.997387 0.613495 0.179975 P\n0.497345 0.613278 0.679985 P\n0.830929 0.166706 0.328030 H\n0.331022 0.166498 0.827989 H\n0.668984 0.833509 0.171975 H\n0.168936 0.833288 0.671987 H\n0.956693 0.092339 0.302326 O\n0.456743 0.092183 0.802300 O\n0.543244 0.907833 0.197655 O\n0.043191 0.907667 0.697660 O\n0.233181 0.022343 0.065698 O\n0.733168 0.022271 0.565686 O\n0.266693 0.977622 0.434293 O\n0.766777 0.977584 0.934221 O\n0.294014 0.242542 0.307653 O\n0.794031 0.242526 0.807626 O\n0.205969 0.757518 0.192365 O\n0.705957 0.757336 0.692365 O\n0.669057 0.264470 0.384417 O\n0.169061 0.264215 0.884442 O\n0.830962 0.735710 0.115586 O\n0.330896 0.735525 0.615616 O\n0.111934 0.325616 0.472996 O\n0.611940 0.325503 0.973001 O\n0.388089 0.674435 0.026978 O\n0.888067 0.674351 0.527041 O\n0.528438 0.395190 0.203086 O\n0.028661 0.395005 0.703150 O\n0.971502 0.605028 0.296935 O\n0.471461 0.604778 0.796892 O\n0.042253 0.411429 0.115683 O\n0.542304 0.411276 0.615658 O\n0.457667 0.588616 0.384346 O\n0.957769 0.588610 0.884343 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.9263692855685877,
"density_atomic": 0.08929435341584496,
"volume": 537.5479877933981,
"volume_molar": 6.744145099472093,
"formula_full": "Li4 Mn4 P8 H4 O28",
"formula_reduced": "LiMnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -357.43542068,
"energy_per_atom": -7.446571264166667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -331.52742068,
"band_gap": 3.7928,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.534000Z",
"spacegroup": 2
},
{
"id": "mp-687088",
"created_at": "2022-09-04T14:39:42.432804Z",
"structure_string": "Co16 Te8 Br16 O24\n1.0\n7.836192 0.000000 0.000000\n0.000000 10.678115 0.000000\n0.000000 0.000000 16.260083\nCo Te Br O\n16 8 16 24\ndirect\n0.894207 0.771160 0.536763 Co\n0.394207 0.771160 0.963237 Co\n0.105793 0.228840 0.463237 Co\n0.605793 0.228840 0.036763 Co\n0.345148 0.007098 0.398845 Co\n0.105793 0.271160 0.036763 Co\n0.845148 0.492902 0.398845 Co\n0.154852 0.507098 0.601155 Co\n0.605793 0.271160 0.463237 Co\n0.654852 0.992902 0.601155 Co\n0.654852 0.507098 0.898845 Co\n0.845148 0.007098 0.101155 Co\n0.394207 0.728840 0.536763 Co\n0.154852 0.992902 0.898845 Co\n0.894207 0.728840 0.963237 Co\n0.345148 0.492902 0.101155 Co\n0.711169 0.526656 0.598044 Te\n0.288831 0.026656 0.098044 Te\n0.211169 0.973344 0.598044 Te\n0.711169 0.973344 0.901956 Te\n0.788831 0.026656 0.401956 Te\n0.788831 0.473344 0.098044 Te\n0.211169 0.526656 0.901956 Te\n0.288831 0.473344 0.401956 Te\n0.058126 0.208676 0.882945 Br\n0.157157 0.410850 0.205160 Br\n0.342843 0.589150 0.705160 Br\n0.842843 0.589150 0.794840 Br\n0.058126 0.291324 0.617055 Br\n0.441874 0.708676 0.117055 Br\n0.441874 0.791324 0.382945 Br\n0.941874 0.791324 0.117055 Br\n0.842843 0.910850 0.705160 Br\n0.657157 0.410850 0.294840 Br\n0.157157 0.089150 0.294840 Br\n0.657157 0.089150 0.205160 Br\n0.558126 0.291324 0.882945 Br\n0.941874 0.708676 0.382945 Br\n0.342843 0.910850 0.794840 Br\n0.558126 0.208676 0.617055 Br\n0.563080 0.410904 0.081730 O\n0.693396 0.445040 0.491857 O\n0.563080 0.089096 0.418270 O\n0.356615 0.188081 0.060393 O\n0.856615 0.311919 0.060393 O\n0.193396 0.445040 0.008143 O\n0.693396 0.054960 0.008143 O\n0.063080 0.089096 0.081730 O\n0.806604 0.554960 0.991857 O\n0.643385 0.811919 0.939607 O\n0.193396 0.054960 0.491857 O\n0.436920 0.589096 0.918270 O\n0.306604 0.554960 0.508143 O\n0.143385 0.811919 0.560393 O\n0.643385 0.688081 0.560393 O\n0.806604 0.945040 0.508143 O\n0.143385 0.688081 0.939607 O\n0.856615 0.188081 0.439607 O\n0.063080 0.410904 0.418270 O\n0.356615 0.311919 0.439607 O\n0.436920 0.910904 0.581730 O\n0.936920 0.910904 0.918270 O\n0.306604 0.945040 0.991857 O\n0.936920 0.589096 0.581730 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Co",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Co-O-Te",
"density": 4.425640386583559,
"density_atomic": 0.04703894293781553,
"volume": 1360.574791925206,
"volume_molar": 12.802457674189535,
"formula_full": "Co16 Te8 Br16 O24",
"formula_reduced": "Co2TeBr2O3",
"formula_anonymous": "AB2C2D3",
"energy": -357.43546131,
"energy_per_atom": -5.58492908296875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -306.19546131,
"band_gap": 2.2773000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.981000Z",
"spacegroup": 56
},
{
"id": "mp-1193172",
"created_at": "2022-09-04T14:41:05.727473Z",
"structure_string": "Li8 Mn4 S8 O32\n1.0\n0.000004 8.435790 -0.000005\n-0.039660 0.000005 -9.033977\n-8.688875 -0.000002 -3.795543\nLi Mn S O\n8 4 8 32\ndirect\n0.866716 0.406256 0.989468 Li\n0.866717 0.906257 0.489468 Li\n0.366718 0.093745 0.010532 Li\n0.366718 0.593743 0.510533 Li\n0.133283 0.593743 0.010533 Li\n0.133281 0.093744 0.510533 Li\n0.633283 0.906257 0.989467 Li\n0.633285 0.406256 0.489468 Li\n0.500001 0.999999 0.499997 Mn\n0.999999 0.000002 0.999998 Mn\n0.499993 0.499996 0.999999 Mn\n0.000000 0.499995 0.500006 Mn\n0.196523 0.367212 0.837011 S\n0.196519 0.867209 0.337006 S\n0.696522 0.632787 0.662990 S\n0.696523 0.132793 0.162990 S\n0.803479 0.632782 0.162998 S\n0.803476 0.132796 0.662990 S\n0.303479 0.367216 0.337005 S\n0.303481 0.867208 0.837007 S\n0.085518 0.438812 0.912512 O\n0.085516 0.938807 0.412517 O\n0.585518 0.561190 0.587488 O\n0.585515 0.061193 0.087483 O\n0.914482 0.561190 0.087486 O\n0.914486 0.061192 0.587482 O\n0.414482 0.438811 0.412514 O\n0.414484 0.938808 0.912518 O\n0.359448 0.352493 0.904299 O\n0.359448 0.852483 0.404304 O\n0.859449 0.147513 0.095696 O\n0.859448 0.647508 0.595700 O\n0.640551 0.647508 0.095699 O\n0.640551 0.147512 0.595695 O\n0.140552 0.852486 0.904305 O\n0.140551 0.352492 0.404302 O\n0.147499 0.199545 0.862569 O\n0.147501 0.699551 0.362566 O\n0.647500 0.300451 0.137432 O\n0.647500 0.800456 0.637430 O\n0.852499 0.800456 0.137430 O\n0.852502 0.300453 0.637431 O\n0.352502 0.699549 0.862569 O\n0.352499 0.199544 0.362570 O\n0.200456 0.468944 0.667763 O\n0.200454 0.968941 0.167761 O\n0.700455 0.531057 0.832236 O\n0.700452 0.031058 0.332240 O\n0.799547 0.531059 0.332236 O\n0.799548 0.031058 0.832241 O\n0.299546 0.468943 0.167764 O\n0.299546 0.968942 0.667761 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.622550375338312,
"density_atomic": 0.07868078903187829,
"volume": 660.8983036371393,
"volume_molar": 7.6538896395155245,
"formula_full": "Li8 Mn4 S8 O32",
"formula_reduced": "Li2Mn(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -357.43626688,
"energy_per_atom": -6.873774363076923,
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"energy_uncorrected": -328.78026688,
"band_gap": 3.5794000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.386000Z",
"spacegroup": 14
},
{
"id": "mp-777585",
"created_at": "2022-09-04T14:43:36.235523Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n0.050399 5.243051 -0.000167\n-9.030744 -0.044388 6.645018\n9.031045 0.043956 6.645412\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.236916 0.913748 0.836313 Na\n0.236919 0.413687 0.336245 Na\n0.243199 0.879201 0.125942 Na\n0.243500 0.379196 0.625962 Na\n0.243298 0.124041 0.370783 Na\n0.243590 0.624021 0.870800 Na\n0.751513 0.876556 0.626615 Na\n0.751573 0.376557 0.126585 Na\n0.751562 0.123411 0.873448 Na\n0.751511 0.623384 0.373446 Na\n0.780235 0.197057 0.553036 Fe\n0.780167 0.697005 0.052988 Fe\n0.215711 0.301425 0.948568 Fe\n0.215152 0.801444 0.448564 Fe\n0.715671 0.913590 0.336439 P\n0.715791 0.413558 0.836464 P\n0.297345 0.083505 0.666465 P\n0.297343 0.583514 0.166482 P\n0.726438 0.343087 0.406914 C\n0.726436 0.843090 0.906918 C\n0.265657 0.662619 0.587379 C\n0.266337 0.162639 0.087359 C\n0.294768 0.093631 0.156368 O\n0.294666 0.593630 0.656367 O\n0.949186 0.311917 0.438069 O\n0.949177 0.811913 0.938065 O\n0.522126 0.301285 0.448707 O\n0.522124 0.801274 0.948699 O\n0.172979 0.160092 0.589880 O\n0.172972 0.660102 0.089891 O\n0.419639 0.894502 0.355489 O\n0.419723 0.394502 0.855491 O\n0.593043 0.090215 0.659769 O\n0.593045 0.590283 0.159825 O\n0.856210 0.837330 0.412651 O\n0.856706 0.337404 0.912592 O\n0.458944 0.711185 0.538813 O\n0.460024 0.211198 0.038802 O\n0.042435 0.694860 0.555138 O\n0.043097 0.194875 0.055124 O\n0.708080 0.914425 0.835579 O\n0.708073 0.414424 0.335573 O\n0.783269 0.863270 0.197251 O\n0.783212 0.363206 0.697245 O\n0.783386 0.052777 0.386761 O\n0.783242 0.552773 0.886774 O\n0.210851 0.942329 0.619994 O\n0.211203 0.442315 0.119940 O\n0.211202 0.130059 0.807670 O\n0.210903 0.629980 0.307667 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.832016562047296,
"density_atomic": 0.0794578009124415,
"volume": 629.2648352437727,
"volume_molar": 7.579042826312416,
"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -357.44556117,
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"updated_at": "2021-11-28T01:36:18.016000Z",
"spacegroup": 6
},
{
"id": "mp-1196246",
"created_at": "2022-09-04T14:47:30.167908Z",
"structure_string": "Al6 P4 H16 O28\n1.0\n6.930098 -0.055009 2.693992\n2.444021 6.894588 2.793225\n-0.131164 -0.161528 10.054667\nAl P H O\n6 4 16 28\ndirect\n0.733397 0.822704 0.245117 Al\n0.266603 0.177296 0.754883 Al\n0.246808 0.818016 0.736020 Al\n0.753192 0.181984 0.263980 Al\n0.757192 0.501612 0.753220 Al\n0.242808 0.498388 0.246780 Al\n0.651439 0.605955 0.059461 P\n0.348561 0.394045 0.940539 P\n0.165913 0.602122 0.548278 P\n0.834087 0.397878 0.451722 P\n0.866489 0.048481 0.763685 H\n0.133511 0.951519 0.236315 H\n0.861809 0.833439 0.828183 H\n0.138191 0.166561 0.171817 H\n0.357406 0.873359 0.405636 H\n0.642594 0.126641 0.594364 H\n0.403791 0.070432 0.320563 H\n0.596209 0.929568 0.679437 H\n0.827053 0.856157 0.454843 H\n0.172947 0.143843 0.545157 H\n0.305911 0.860100 0.958707 H\n0.694089 0.139900 0.041293 H\n0.040119 0.694966 0.071392 H\n0.959881 0.305034 0.928608 H\n0.577621 0.703796 0.572621 H\n0.422379 0.296204 0.427379 H\n0.934392 0.641097 0.616475 O\n0.065608 0.358903 0.383525 O\n0.196338 0.641531 0.381116 O\n0.803662 0.358469 0.618884 O\n0.716563 0.640085 0.890623 O\n0.283437 0.359915 0.109377 O\n0.945704 0.915338 0.800336 O\n0.054296 0.084662 0.199664 O\n0.762466 0.933861 0.374174 O\n0.237534 0.066139 0.625826 O\n0.266209 0.931472 0.866782 O\n0.733791 0.068528 0.133218 O\n0.704664 0.605672 0.394404 O\n0.295336 0.394328 0.605595 O\n0.689640 0.760168 0.097186 O\n0.310360 0.239832 0.902814 O\n0.017966 0.694522 0.173526 O\n0.982034 0.305478 0.826474 O\n0.429373 0.940054 0.311809 O\n0.570627 0.059946 0.688191 O\n0.217530 0.597185 0.876201 O\n0.782470 0.402815 0.123799 O\n0.539991 0.706654 0.676178 O\n0.460009 0.293346 0.323822 O\n0.229991 0.750414 0.573976 O\n0.770009 0.249586 0.426024 O\n0.420130 0.636178 0.111205 O\n0.579870 0.363822 0.888795 O\n",
"nsites": 54,
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"elements": [
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"H",
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],
"chemical_system": "Al-H-O-P",
"density": 2.56069774186639,
"density_atomic": 0.1110459697691841,
"volume": 486.28509537304535,
"volume_molar": 5.423106099678711,
"formula_full": "Al6 P4 H16 O28",
"formula_reduced": "Al3P2(H4O7)2",
"formula_anonymous": "A2B3C8D14",
"energy": -357.44780572,
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"updated_at": "2021-11-28T01:38:11.470000Z",
"spacegroup": 2
},
{
"id": "mp-1301551",
"created_at": "2022-09-04T14:43:53.116324Z",
"structure_string": "Na12 Co4 P4 C4 O28\n1.0\n-0.003634 -0.001383 6.714978\n8.927554 -0.251368 -0.004532\n0.518061 10.448557 -0.002385\nNa Co P C O\n12 4 4 4 28\ndirect\n0.250552 0.081505 0.386293 Na\n0.249857 0.081485 0.886022 Na\n0.749539 0.918274 0.115240 Na\n0.750219 0.917491 0.612755 Na\n0.005787 0.269200 0.127324 Na\n0.006366 0.269310 0.626318 Na\n0.494174 0.270471 0.127573 Na\n0.493706 0.268673 0.625831 Na\n0.994123 0.731496 0.374151 Na\n0.993201 0.729817 0.872676 Na\n0.506191 0.730414 0.372766 Na\n0.506657 0.730065 0.874147 Na\n0.750204 0.348140 0.888474 Co\n0.246505 0.647468 0.109969 Co\n0.752677 0.353684 0.390625 Co\n0.253204 0.646990 0.609767 Co\n0.249810 0.415390 0.356534 P\n0.250262 0.415459 0.856630 P\n0.749960 0.585164 0.143052 P\n0.749897 0.584473 0.643855 P\n0.749735 0.062703 0.358233 C\n0.750056 0.061825 0.857738 C\n0.250205 0.938224 0.142291 C\n0.249837 0.937588 0.642286 C\n0.749959 0.124219 0.470308 O\n0.750180 0.121410 0.970526 O\n0.249755 0.876778 0.030220 O\n0.250308 0.876171 0.530130 O\n0.249807 0.082350 0.152271 O\n0.249811 0.081687 0.652120 O\n0.750320 0.918508 0.348535 O\n0.750011 0.918265 0.845150 O\n0.748614 0.149896 0.256636 O\n0.749959 0.152342 0.758051 O\n0.251409 0.850767 0.243780 O\n0.249079 0.850184 0.743759 O\n0.751410 0.434251 0.073451 O\n0.749037 0.432635 0.575289 O\n0.248801 0.567190 0.424979 O\n0.250130 0.566926 0.925561 O\n0.250902 0.446321 0.208553 O\n0.249151 0.446448 0.708718 O\n0.749218 0.553679 0.291095 O\n0.749800 0.553914 0.791691 O\n0.064329 0.317808 0.392646 O\n0.064829 0.318014 0.892716 O\n0.434803 0.318981 0.393967 O\n0.435646 0.318121 0.892435 O\n0.935415 0.683233 0.107634 O\n0.935122 0.680924 0.606103 O\n0.564817 0.681842 0.106364 O\n0.564650 0.681827 0.606763 O\n",
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"id": "mp-1173357",
"created_at": "2022-09-04T14:44:10.536450Z",
"structure_string": "Sm8 Al8 F40\n1.0\n9.091708 0.000000 0.000000\n2.322476 9.487268 0.000000\n0.823842 3.165284 9.316609\nSm Al F\n8 8 40\ndirect\n0.180836 0.975101 0.684416 Sm\n0.248225 0.387972 0.338838 Sm\n0.840806 0.035956 0.900521 Sm\n0.299727 0.449284 0.882377 Sm\n0.762124 0.621637 0.160526 Sm\n0.225614 0.865980 0.072957 Sm\n0.858573 0.511744 0.762426 Sm\n0.864320 0.947221 0.348014 Sm\n0.677548 0.316119 0.085902 Al\n0.491017 0.030839 0.475490 Al\n0.518552 0.082683 0.149955 Al\n0.898065 0.283426 0.489185 Al\n0.010768 0.725935 0.918939 Al\n0.535222 0.518006 0.512496 Al\n0.158456 0.704529 0.505665 Al\n0.527501 0.836542 0.846889 Al\n0.366686 0.986343 0.167553 F\n0.224961 0.378851 0.117476 F\n0.589401 0.939176 0.339091 F\n0.321575 0.974869 0.469921 F\n0.109557 0.215964 0.490633 F\n0.369285 0.990691 0.854038 F\n0.641290 0.425837 0.205123 F\n0.103269 0.389539 0.815019 F\n0.432901 0.181019 0.287772 F\n0.911572 0.114066 0.651743 F\n0.393118 0.177021 0.540223 F\n0.889242 0.174537 0.373672 F\n0.934330 0.435794 0.324001 F\n0.161437 0.532137 0.481319 F\n0.254934 0.622537 0.179417 F\n0.123355 0.812656 0.317918 F\n0.531756 0.445267 0.965994 F\n0.698977 0.352532 0.511175 F\n0.445912 0.426551 0.677627 F\n0.443511 0.444617 0.407119 F\n0.362406 0.682341 0.475506 F\n0.524062 0.765621 0.044216 F\n0.929655 0.389173 0.598414 F\n0.611966 0.630514 0.351869 F\n0.203033 0.656458 0.689316 F\n0.777602 0.288789 0.856038 F\n0.646053 0.578214 0.616443 F\n0.968965 0.006796 0.115926 F\n0.671648 0.677276 0.848230 F\n0.854039 0.754177 0.272063 F\n0.358243 0.751717 0.856702 F\n0.074287 0.899230 0.519814 F\n0.662868 0.961669 0.081238 F\n0.946185 0.705422 0.549504 F\n0.681238 0.036648 0.497223 F\n0.505491 0.887118 0.653325 F\n0.093682 0.074515 0.867210 F\n0.831927 0.414424 0.021772 F\n0.658341 0.954242 0.820722 F\n0.433189 0.205881 0.983938 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sm",
"Al",
"F"
],
"chemical_system": "Al-F-Sm",
"density": 4.501898735971657,
"density_atomic": 0.06968567478632498,
"volume": 803.6084915832568,
"volume_molar": 8.641863307581513,
"formula_full": "Sm8 Al8 F40",
"formula_reduced": "SmAlF5",
"formula_anonymous": "ABC5",
"energy": -357.50728084,
"energy_per_atom": -6.384058586428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.02728084,
"band_gap": 0.5586000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.998598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.435000Z",
"spacegroup": 1
}
]
}