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{
"id": "mp-1203520",
"created_at": "2022-09-04T14:41:10.137051Z",
"structure_string": "Fe4 H48 C20 N4 Cl8 O20\n1.0\n8.838194 0.000000 0.000000\n0.000000 8.468905 0.000000\n0.000000 0.622486 18.248030\nFe H C N Cl O\n4 48 20 4 8 20\ndirect\n0.249268 0.927169 0.586016 Fe\n0.749268 0.072831 0.913984 Fe\n0.750732 0.072831 0.413984 Fe\n0.250732 0.927169 0.086016 Fe\n0.297796 0.588744 0.338334 H\n0.797796 0.411256 0.161666 H\n0.702204 0.411256 0.661666 H\n0.202204 0.588744 0.838334 H\n0.039715 0.597791 0.299769 H\n0.539715 0.402209 0.200231 H\n0.960285 0.402209 0.700231 H\n0.460285 0.597791 0.799769 H\n0.066611 0.684708 0.386824 H\n0.566611 0.315292 0.113176 H\n0.933389 0.315292 0.613176 H\n0.433389 0.684708 0.886824 H\n0.985758 0.490115 0.382270 H\n0.485758 0.509885 0.117730 H\n0.014242 0.509885 0.617730 H\n0.514242 0.490115 0.882270 H\n0.384816 0.426377 0.439293 H\n0.884816 0.573623 0.060707 H\n0.615184 0.573623 0.560707 H\n0.115184 0.426377 0.939293 H\n0.192270 0.388741 0.465808 H\n0.692270 0.611259 0.034192 H\n0.807730 0.611259 0.534192 H\n0.307730 0.388741 0.965808 H\n0.267757 0.586395 0.467916 H\n0.767757 0.413605 0.032084 H\n0.732243 0.413605 0.532084 H\n0.232243 0.586395 0.967916 H\n0.346352 0.310687 0.323827 H\n0.846352 0.689313 0.176173 H\n0.653648 0.689313 0.676173 H\n0.153648 0.310687 0.823827 H\n0.201763 0.385697 0.262348 H\n0.701763 0.614303 0.237652 H\n0.798237 0.614303 0.737652 H\n0.298237 0.385697 0.762348 H\n0.149644 0.271244 0.342591 H\n0.649644 0.728756 0.157409 H\n0.850356 0.728756 0.657409 H\n0.350356 0.271244 0.842591 H\n0.379690 0.799325 0.266276 H\n0.879690 0.200675 0.233724 H\n0.620310 0.200675 0.733724 H\n0.120310 0.799325 0.766276 H\n0.473722 0.786594 0.338310 H\n0.973722 0.213406 0.161690 H\n0.526278 0.213406 0.661690 H\n0.026278 0.786594 0.838310 H\n0.067038 0.574120 0.357580 C\n0.567038 0.425880 0.142420 C\n0.932962 0.425880 0.642420 C\n0.432962 0.574120 0.857580 C\n0.269692 0.474528 0.439635 C\n0.769692 0.525472 0.060365 C\n0.730308 0.525472 0.560365 C\n0.230308 0.474528 0.939635 C\n0.230914 0.357184 0.319536 C\n0.730914 0.642816 0.180464 C\n0.769086 0.642816 0.680464 C\n0.269086 0.357184 0.819536 C\n0.029625 0.084533 0.492730 C\n0.529625 0.915467 0.007270 C\n0.970375 0.915467 0.507270 C\n0.470375 0.084533 0.992730 C\n0.470988 0.945704 0.469991 C\n0.970988 0.054296 0.030009 C\n0.529012 0.054296 0.530009 C\n0.029012 0.945704 0.969991 C\n0.221587 0.504074 0.362092 N\n0.721587 0.495926 0.137908 N\n0.778413 0.495926 0.637908 N\n0.278413 0.504074 0.862092 N\n0.339486 0.692475 0.634308 Cl\n0.839486 0.307525 0.865692 Cl\n0.660514 0.307525 0.365692 Cl\n0.160514 0.692475 0.134308 Cl\n0.153378 0.026708 0.691050 Cl\n0.653378 0.973292 0.808950 Cl\n0.846622 0.973292 0.308950 Cl\n0.346622 0.026708 0.191050 Cl\n0.153856 0.119525 0.522246 O\n0.653856 0.880475 0.977754 O\n0.846144 0.880475 0.477754 O\n0.346144 0.119525 0.022246 O\n0.051445 0.824719 0.547687 O\n0.551445 0.175281 0.952313 O\n0.948555 0.175281 0.452313 O\n0.448555 0.824719 0.047687 O\n0.347846 0.874248 0.482189 O\n0.847846 0.125752 0.017811 O\n0.652154 0.125752 0.517811 O\n0.152154 0.874248 0.982189 O\n0.447547 0.063343 0.587187 O\n0.947547 0.936657 0.912813 O\n0.552453 0.936657 0.412813 O\n0.052453 0.063343 0.087187 O\n0.419264 0.722215 0.303037 O\n0.919264 0.277785 0.196963 O\n0.580736 0.277785 0.696963 O\n0.080736 0.722215 0.803037 O\n",
"nsites": 104,
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"elements": [
"Fe",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-N-O",
"density": 1.4243832001418109,
"density_atomic": 0.07614240001188663,
"volume": 1365.861858619698,
"volume_molar": 7.909050357041387,
"formula_full": "Fe4 H48 C20 N4 Cl8 O20",
"formula_reduced": "FeH12C5NCl2O5",
"formula_anonymous": "ABC2D5E5F12",
"energy": -606.55044384,
"energy_per_atom": -5.832215806153846,
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"energy_uncorrected": -577.43044384,
"band_gap": 1.7834000000000003,
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"updated_at": "2021-11-28T01:35:14.337000Z",
"spacegroup": 14
},
{
"id": "mp-720332",
"created_at": "2022-09-04T14:47:10.333937Z",
"structure_string": "Na5 Ca1 Al5 Fe1 Si12 O36\n1.0\n4.360039 4.803154 0.000000\n-4.360039 4.803154 0.000000\n0.000000 4.710959 15.178322\nNa Ca Al Fe Si O\n5 1 5 1 12 36\ndirect\n0.301272 0.700009 0.666647 Na\n0.696147 0.301613 0.834626 Na\n0.302758 0.697242 0.000000 Na\n0.698387 0.303853 0.165374 Na\n0.299991 0.698728 0.333353 Na\n0.698490 0.301510 0.500000 Ca\n0.905249 0.090010 0.670633 Al\n0.096019 0.902730 0.834876 Al\n0.903290 0.096710 0.000000 Al\n0.097270 0.903981 0.165124 Al\n0.909990 0.094751 0.329367 Al\n0.104125 0.895875 0.500000 Fe\n0.378562 0.197393 0.676474 Si\n0.804097 0.613980 0.663135 Si\n0.194457 0.382921 0.842616 Si\n0.614613 0.802363 0.826020 Si\n0.382413 0.195476 0.008474 Si\n0.804524 0.617587 0.991526 Si\n0.197637 0.385387 0.173980 Si\n0.617079 0.805543 0.157384 Si\n0.386020 0.195903 0.336865 Si\n0.802607 0.621438 0.323526 Si\n0.193965 0.374033 0.507309 Si\n0.625967 0.806035 0.492691 Si\n0.675910 0.630268 0.581188 O\n0.621996 0.110445 0.650170 O\n0.184293 0.033968 0.709732 O\n0.959567 0.809902 0.638945 O\n0.895586 0.372712 0.687898 O\n0.357864 0.344492 0.749833 O\n0.626220 0.656248 0.751845 O\n0.101197 0.623255 0.820147 O\n0.033475 0.184550 0.875158 O\n0.811501 0.965261 0.794028 O\n0.375850 0.899961 0.849268 O\n0.342354 0.359552 0.916510 O\n0.657112 0.638562 0.917360 O\n0.622928 0.101740 0.985339 O\n0.184559 0.034069 0.040959 O\n0.965931 0.815441 0.959041 O\n0.898260 0.377072 0.014661 O\n0.361438 0.342888 0.082640 O\n0.640448 0.657646 0.083490 O\n0.100039 0.624150 0.150732 O\n0.034739 0.188499 0.205972 O\n0.815450 0.966525 0.124842 O\n0.376745 0.898803 0.179853 O\n0.343752 0.373780 0.248155 O\n0.655508 0.642136 0.250167 O\n0.627288 0.104414 0.312102 O\n0.190098 0.040433 0.361055 O\n0.966032 0.815707 0.290268 O\n0.889555 0.378004 0.349830 O\n0.369732 0.324090 0.418812 O\n0.640333 0.656775 0.417959 O\n0.092224 0.603319 0.476865 O\n0.019871 0.192689 0.547381 O\n0.807311 0.980129 0.452619 O\n0.396681 0.907776 0.523135 O\n0.343225 0.359667 0.582041 O\n",
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"elements": [
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"Al",
"Fe",
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],
"chemical_system": "Al-Ca-Fe-Na-O-Si",
"density": 3.287983638470227,
"density_atomic": 0.09438013788319562,
"volume": 635.7269796983736,
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"formula_full": "Na5 Ca1 Al5 Fe1 Si12 O36",
"formula_reduced": "Na5CaAl5Fe(SiO3)12",
"formula_anonymous": "ABC5D5E12F36",
"energy": -466.7791396,
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"updated_at": "2021-11-28T01:37:56.148000Z",
"spacegroup": 5
},
{
"id": "mp-1235518",
"created_at": "2022-09-04T14:41:35.190174Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.779170 0.171409 -3.755518\n-2.239152 6.415983 -4.087898\n0.115832 -0.238543 7.840422\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.194861 0.715764 0.491739 K\n0.770537 0.311930 0.490027 K\n0.498013 0.487821 0.980805 Ba\n0.574133 0.923011 0.482778 Li\n0.005604 0.997416 0.998052 Co\n0.197721 0.808644 0.998687 N\n0.813249 0.186883 0.995675 N\n0.188484 0.196281 0.378525 N\n0.823617 0.802003 0.623636 N\n0.201703 0.195744 0.002214 N\n0.811401 0.808778 0.004510 N\n0.659214 0.153046 0.801831 O\n0.843890 0.351459 0.191262 O\n0.169021 0.646120 0.803239 O\n0.348504 0.842005 0.192468 O\n0.346333 0.143913 0.970193 O\n0.636431 0.687691 0.513374 O\n0.833613 0.635344 0.970720 O\n0.671314 0.863697 0.042368 O\n0.838888 0.866441 0.508831 O\n0.358273 0.338087 0.498191 O\n0.148966 0.167539 0.502405 O\n0.182303 0.370387 0.041803 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.7375790662212336,
"density_atomic": 0.06802279180405704,
"volume": 338.12196456523895,
"volume_molar": 8.853122020259134,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
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"energy": -150.23673967,
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},
{
"id": "mp-1386711",
"created_at": "2022-09-04T14:41:10.290187Z",
"structure_string": "Ga2 Ge4 H10 C2 N2 O12\n1.0\n7.295640 0.000000 0.000000\n-2.495261 7.397019 0.000000\n-1.546343 -3.808793 6.640017\nGa Ge H C N O\n2 4 10 2 2 12\ndirect\n0.328150 0.062573 0.744256 Ga\n0.671850 0.937427 0.255744 Ga\n0.580316 0.778754 0.698984 Ge\n0.419684 0.221246 0.301016 Ge\n0.775842 0.713209 0.980487 Ge\n0.224158 0.286791 0.019513 Ge\n0.797053 0.491333 0.478835 H\n0.202947 0.508667 0.521165 H\n0.981565 0.397812 0.368150 H\n0.018435 0.602188 0.631850 H\n0.097966 0.736678 0.128560 H\n0.902034 0.263322 0.871440 H\n0.121947 0.829811 0.284691 H\n0.878053 0.170189 0.715309 H\n0.302791 0.749766 0.186914 H\n0.697209 0.250234 0.813086 H\n0.969488 0.510405 0.420448 C\n0.030512 0.489595 0.579552 C\n0.132995 0.719218 0.243894 N\n0.867005 0.280782 0.756106 N\n0.561279 0.999274 0.686565 O\n0.438721 0.000726 0.313435 O\n0.323124 0.555290 0.911593 O\n0.676876 0.444710 0.088407 O\n0.052131 0.821648 0.939938 O\n0.947869 0.178352 0.060062 O\n0.597481 0.784852 0.129250 O\n0.402519 0.215148 0.870750 O\n0.807196 0.794109 0.740628 O\n0.192804 0.205891 0.259372 O\n0.658493 0.768109 0.472799 O\n0.341507 0.231891 0.527201 O\n",
"nsites": 32,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-Ga-Ge-H-N-O",
"density": 3.1702069917428988,
"density_atomic": 0.0893018913505084,
"volume": 358.3350757309333,
"volume_molar": 6.743575829052938,
"formula_full": "Ga2 Ge4 H10 C2 N2 O12",
"formula_reduced": "GaGe2H5CNO6",
"formula_anonymous": "ABCD2E5F6",
"energy": -81.38724389999999,
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"spacegroup": 2
},
{
"id": "mp-1234112",
"created_at": "2022-09-04T14:47:11.366307Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.825161 -0.237601 -4.714391\n-0.490954 12.875429 0.145056\n-0.679653 0.119608 13.322541\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.413195 0.806268 0.029931 K\n0.739679 0.343489 0.502647 K\n0.635608 0.178458 0.977704 K\n0.308421 0.681247 0.512053 K\n0.823769 0.996221 0.834916 Mg\n0.351067 0.974211 0.677088 Zn\n0.527087 0.427525 0.760443 Zn\n0.501073 0.080325 0.270952 Zn\n0.478886 0.565992 0.246236 Zn\n0.789792 0.261263 0.807370 H\n0.210865 0.763643 0.696084 H\n0.217717 0.718786 0.204748 H\n0.784002 0.241882 0.284147 H\n0.947430 0.340435 0.935777 H\n0.995752 0.813610 0.561752 H\n0.062894 0.647229 0.066777 H\n0.922373 0.184148 0.426681 H\n0.886878 0.140233 0.707862 H\n0.095847 0.652309 0.775790 H\n0.117997 0.849201 0.247130 H\n0.952870 0.350125 0.224806 H\n0.613263 0.122764 0.635695 H\n0.338705 0.611571 0.836231 H\n0.393701 0.841375 0.346218 H\n0.693518 0.379162 0.149126 H\n0.298716 0.394612 0.525727 Br\n0.826778 0.934519 0.026821 Br\n0.700260 0.599464 0.481707 Br\n0.269155 0.095921 0.026257 Br\n0.311796 0.410618 0.835947 Br\n0.886028 0.856877 0.737332 Br\n0.733259 0.596363 0.196639 Br\n0.323294 0.126194 0.357885 Br\n0.102123 0.142125 0.655578 Br\n0.758194 0.592367 0.835076 Br\n0.686518 0.917444 0.333565 Br\n0.263417 0.395676 0.171391 Br\n0.168117 0.805246 0.619367 O\n0.782469 0.310773 0.860221 O\n0.763776 0.200608 0.341112 O\n0.226398 0.675407 0.145914 O\n0.260007 0.676226 0.818008 O\n0.774543 0.135964 0.725686 O\n0.791520 0.319199 0.180536 O\n0.243467 0.801260 0.310128 O\n",
"nsites": 45,
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"elements": [
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"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6824565987563904,
"density_atomic": 0.04704159816979466,
"volume": 956.6001528599093,
"volume_molar": 12.801735047910865,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.05284494,
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"updated_at": "2021-11-28T01:37:55.042000Z",
"spacegroup": 1
},
{
"id": "mp-768847",
"created_at": "2022-09-04T14:40:13.151214Z",
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"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.277831 -0.034071 1.066249\n0.382136 -0.244993 -9.033752\n-0.125546 -11.798350 -0.327663\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.913725 0.478237 0.841812 Mg\n0.511162 0.514232 0.741737 H\n0.954691 0.942280 0.771272 H\n0.502235 0.489311 0.249766 H\n0.989692 0.975350 0.257376 H\n0.510628 0.872391 0.956005 C\n0.879298 0.232489 0.554967 C\n0.568202 0.259861 0.058636 C\n0.080852 0.757232 0.445773 C\n0.599985 0.759878 0.813735 S\n0.046992 0.248332 0.693743 S\n0.439215 0.252619 0.209246 S\n0.931242 0.733852 0.302335 S\n0.675081 0.580399 0.765410 O\n0.109632 0.101951 0.715908 O\n0.365909 0.408052 0.213804 O\n0.845979 0.887234 0.284770 O\n0.894866 0.836905 0.811540 O\n0.261823 0.380264 0.675215 O\n0.205162 0.135681 0.208361 O\n0.697771 0.615632 0.318521 O\n0.466933 0.810510 0.719368 O\n0.851529 0.276291 0.775241 O\n0.643770 0.239834 0.282314 O\n0.126757 0.721095 0.222909 O\n0.263949 0.837077 0.983930 F\n0.792680 0.358714 0.531402 F\n0.724972 0.164971 0.054795 F\n0.183058 0.638057 0.471180 F\n0.216766 0.535852 0.910052 F\n0.681634 0.109074 0.559332 F\n0.710175 0.404651 0.024507 F\n0.266857 0.887306 0.440087 F\n0.630072 0.828196 0.046423 F\n0.047978 0.219531 0.472482 F\n0.379358 0.220491 0.985399 F\n0.904372 0.764737 0.525092 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O-S",
"density": 1.8613657577009608,
"density_atomic": 0.06640078137291247,
"volume": 557.222358456971,
"volume_molar": 9.069382370937989,
"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
"formula_anonymous": "AB4C4D4E12F12",
"energy": -212.27780704,
"energy_per_atom": -5.737238028108108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.48980704,
"band_gap": 2.4907,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.903000Z",
"spacegroup": 1
},
{
"id": "mp-772931",
"created_at": "2022-09-04T14:47:16.102331Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.630836 0.000000 0.000000\n-0.092755 8.751635 0.000000\n-0.084489 -0.285139 10.196777\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.252108 0.915746 0.878694 Na\n0.241715 0.915861 0.378735 Na\n0.995032 0.744878 0.624916 Na\n0.502197 0.743378 0.127555 Na\n0.501525 0.254971 0.874732 Na\n0.500796 0.256128 0.376046 Na\n0.471417 0.718834 0.610675 Li\n0.027194 0.720387 0.109398 Li\n0.979373 0.274708 0.884038 Li\n0.978191 0.276128 0.387628 Li\n0.756822 0.097246 0.625938 Li\n0.779911 0.092429 0.127002 Li\n0.751403 0.646296 0.889684 Fe\n0.747101 0.646188 0.389296 Fe\n0.242472 0.348892 0.609966 Fe\n0.246280 0.348697 0.108081 Fe\n0.249173 0.583456 0.852708 P\n0.237581 0.583863 0.353277 P\n0.746005 0.409264 0.647709 P\n0.758986 0.410937 0.147063 P\n0.758960 0.956976 0.864873 C\n0.761233 0.957630 0.365261 C\n0.257814 0.050707 0.635202 C\n0.238616 0.050417 0.135495 C\n0.282017 0.904567 0.641844 O\n0.221107 0.903107 0.141393 O\n0.747639 0.925563 0.988536 O\n0.758820 0.924824 0.488778 O\n0.750543 0.845882 0.776402 O\n0.745632 0.847510 0.276212 O\n0.067559 0.685374 0.894520 O\n0.439613 0.670791 0.905114 O\n0.058046 0.682839 0.401106 O\n0.430892 0.674378 0.400167 O\n0.259974 0.568609 0.699220 O\n0.724146 0.569697 0.588180 O\n0.232696 0.570082 0.199897 O\n0.772506 0.572037 0.087445 O\n0.229772 0.421778 0.908533 O\n0.776055 0.428340 0.799210 O\n0.231515 0.422198 0.410238 O\n0.778128 0.428256 0.299591 O\n0.558054 0.305632 0.617523 O\n0.925029 0.316546 0.588312 O\n0.559370 0.324813 0.110905 O\n0.928983 0.304355 0.093214 O\n0.238656 0.136290 0.740646 O\n0.242973 0.136478 0.241238 O\n0.250240 0.116517 0.522025 O\n0.252193 0.115851 0.022409 O\n0.777725 0.096339 0.826183 O\n0.778215 0.097330 0.327186 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8704883232703122,
"density_atomic": 0.08787856143916997,
"volume": 591.7256626463405,
"volume_molar": 6.852798522616418,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.09775105,
"energy_per_atom": -7.117264443269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.83775105,
"band_gap": 3.7783000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0007339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.694000Z",
"spacegroup": 1
}
]
}