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{
"id": "mp-1244878",
"created_at": "2022-09-04T14:42:01.543273Z",
"structure_string": "Al40 O60\n1.0\n10.513504 0.547644 -0.328204\n0.556115 10.284425 0.241647\n-0.332270 0.262675 10.358245\nAl O\n40 60\ndirect\n0.106944 0.324131 0.570364 Al\n0.865023 0.207886 0.444159 Al\n0.124586 0.740587 0.611105 Al\n0.008493 0.580764 0.826786 Al\n0.692022 0.791818 0.415536 Al\n0.309053 0.329666 0.744478 Al\n0.372269 0.144732 0.505359 Al\n0.087652 0.924596 0.823445 Al\n0.198901 0.423799 0.073223 Al\n0.744018 0.595253 0.891418 Al\n0.474751 0.690258 0.366583 Al\n0.544449 0.198931 0.888702 Al\n0.629168 0.129163 0.391626 Al\n0.776670 0.071240 0.699691 Al\n0.270130 0.659331 0.948609 Al\n0.890798 0.086260 0.979485 Al\n0.365746 0.026043 0.759992 Al\n0.175989 0.923044 0.115061 Al\n0.430643 0.912579 0.996487 Al\n0.552603 0.826913 0.697466 Al\n0.604346 0.314092 0.589769 Al\n0.969465 0.768331 0.291831 Al\n0.951195 0.433290 0.276358 Al\n0.985194 0.107243 0.253135 Al\n0.316781 0.857477 0.498644 Al\n0.081705 0.071110 0.520606 Al\n0.712479 0.981780 0.134081 Al\n0.504567 0.470343 0.951196 Al\n0.759239 0.331042 0.803620 Al\n0.653220 0.577874 0.610638 Al\n0.401218 0.451000 0.219692 Al\n0.813630 0.856897 0.838016 Al\n0.472122 0.973392 0.257329 Al\n0.942157 0.596985 0.510321 Al\n0.128168 0.194753 0.893919 Al\n0.681352 0.285110 0.161022 Al\n0.275622 0.165824 0.187490 Al\n0.927540 0.379620 0.033145 Al\n0.741692 0.680607 0.188711 Al\n0.356628 0.528363 0.529331 Al\n0.228596 0.255132 0.017190 O\n0.515333 0.477124 0.593365 O\n0.882225 0.697275 0.866431 O\n0.654128 0.674995 0.749563 O\n0.889581 0.457654 0.872903 O\n0.008243 0.446926 0.455023 O\n0.967208 0.263087 0.317613 O\n0.199279 0.182491 0.498534 O\n0.605675 0.110706 0.215243 O\n0.622569 0.678843 0.302470 O\n0.428169 0.342599 0.871191 O\n0.408997 0.962514 0.591538 O\n0.982543 0.209342 0.580268 O\n0.259775 0.417608 0.590174 O\n0.924509 0.942312 0.743819 O\n0.293016 0.333267 0.227963 O\n0.443484 0.863005 0.819868 O\n0.342354 0.009415 0.120976 O\n0.657187 0.451491 0.882755 O\n0.285828 0.690876 0.551912 O\n0.375154 0.095490 0.339342 O\n0.148382 0.765969 0.786204 O\n0.138492 0.075231 0.206471 O\n0.850708 0.169597 0.815319 O\n0.627678 0.221510 0.742034 O\n0.545610 0.729838 0.529307 O\n0.778723 0.657115 0.518478 O\n0.015784 0.736867 0.459044 O\n0.162219 0.912364 0.555316 O\n0.452906 0.070328 0.909602 O\n0.610042 0.950892 0.402989 O\n0.303178 0.551260 0.103887 O\n0.537196 0.409630 0.127957 O\n0.782544 0.950593 0.973814 O\n0.894573 0.609617 0.271043 O\n0.810220 0.395575 0.145339 O\n0.795516 0.836484 0.259494 O\n0.403014 0.543582 0.362863 O\n0.142290 0.309420 0.757737 O\n0.564636 0.892190 0.123182 O\n0.147882 0.538220 0.925513 O\n0.989316 0.224839 0.992579 O\n0.511456 0.231271 0.477091 O\n0.719538 0.267554 0.341000 O\n0.745194 0.136085 0.539891 O\n0.084578 0.821384 0.203017 O\n0.377463 0.838030 0.340037 O\n0.953731 0.039704 0.407946 O\n0.045104 0.441369 0.136080 O\n0.050341 0.981035 0.977228 O\n0.031654 0.597694 0.661255 O\n0.282732 0.818919 0.014387 O\n0.675239 0.216019 0.999970 O\n0.684619 0.928694 0.720956 O\n0.194739 0.049305 0.801133 O\n0.701192 0.662356 0.032439 O\n0.411812 0.605406 0.883212 O\n0.743072 0.408299 0.635563 O\n0.378270 0.183311 0.680736 O\n0.854299 0.079769 0.150593 O\n",
"nsites": 100,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0370899660709796,
"density_atomic": 0.08968984983832481,
"volume": 1114.9533662979734,
"volume_molar": 6.714406112682235,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -768.86207742,
"energy_per_atom": -7.6886207742,
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"energy_uncorrected": -727.64207742,
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"updated_at": "2021-11-28T01:35:37.995000Z",
"spacegroup": 1
},
{
"id": "mp-757307",
"created_at": "2022-09-04T14:46:02.146060Z",
"structure_string": "Li3 V3 Si6 O18\n1.0\n7.375391 0.070988 0.120918\n-1.296263 3.264608 6.604925\n1.579867 -6.851099 -0.018642\nLi V Si O\n3 3 6 18\ndirect\n0.205234 0.746035 0.411700 Li\n0.500000 0.500000 0.500000 Li\n0.794766 0.253965 0.588300 Li\n0.224670 0.750855 0.948616 V\n0.500000 0.500000 0.000000 V\n0.775330 0.249145 0.051384 V\n0.165662 0.284285 0.243061 Si\n0.167786 0.250850 0.683807 Si\n0.605203 0.974392 0.203447 Si\n0.394797 0.025608 0.796553 Si\n0.832214 0.749150 0.316193 Si\n0.834338 0.715715 0.756939 Si\n0.045004 0.758590 0.205366 O\n0.045330 0.684578 0.754848 O\n0.169126 0.242198 0.449016 O\n0.238462 0.070152 0.024839 O\n0.312449 0.472212 0.244786 O\n0.432192 0.804629 0.140997 O\n0.294796 0.451810 0.826149 O\n0.423905 0.789324 0.714028 O\n0.282730 0.050922 0.630151 O\n0.717270 0.949078 0.369849 O\n0.576095 0.210676 0.285972 O\n0.705204 0.548190 0.173851 O\n0.567808 0.195371 0.859003 O\n0.687551 0.527788 0.755214 O\n0.761538 0.929848 0.975161 O\n0.830874 0.757802 0.550984 O\n0.954670 0.315422 0.245152 O\n0.954996 0.241410 0.794634 O\n",
"nsites": 30,
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"elements": [
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"V",
"Si",
"O"
],
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"density": 3.1283639602547755,
"density_atomic": 0.08969034559728815,
"volume": 334.48416103446334,
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"formula_full": "Li3 V3 Si6 O18",
"formula_reduced": "LiV(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -242.94951045,
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"updated_at": "2021-11-28T01:37:19.188000Z",
"spacegroup": 2
},
{
"id": "mp-1001825",
"created_at": "2022-09-04T14:44:15.438191Z",
"structure_string": "Li2 Be2\n1.0\n3.720967 0.000000 0.000000\n0.000000 2.258778 0.000000\n0.000000 1.264598 5.306194\nLi Be\n2 2\ndirect\n0.750000 0.509553 0.149587 Li\n0.250000 0.490447 0.850413 Li\n0.750000 0.193285 0.583723 Be\n0.250000 0.806715 0.416277 Be\n",
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"Be"
],
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"density": 1.1879931080737938,
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"volume": 44.59770308016702,
"volume_molar": 6.714341138036284,
"formula_full": "Li2 Be2",
"formula_reduced": "LiBe",
"formula_anonymous": "AB",
"energy": -10.62883866,
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"updated_at": "2021-11-28T01:36:28.727000Z",
"spacegroup": 11
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{
"id": "mp-698706",
"created_at": "2022-09-04T14:39:45.158905Z",
"structure_string": "Na6 Co6 P12 H6 O42\n1.0\n6.580942 0.000000 0.000000\n0.228792 6.585758 0.000000\n1.327256 1.732105 18.521900\nNa Co P H O\n6 6 12 6 42\ndirect\n0.312444 0.612971 0.085743 Na\n0.645820 0.612948 0.418968 Na\n0.948309 0.343580 0.253932 Na\n0.050439 0.655713 0.746658 Na\n0.281328 0.343107 0.587280 Na\n0.616255 0.344597 0.920141 Na\n0.490303 0.143772 0.205198 Co\n0.837524 0.855384 0.127842 Co\n0.823135 0.145203 0.538978 Co\n0.170461 0.854789 0.460626 Co\n0.156853 0.145052 0.871808 Co\n0.509399 0.854620 0.795135 Co\n0.207601 0.117004 0.045299 P\n0.499259 0.641997 0.239507 P\n0.541285 0.117598 0.378400 P\n0.833706 0.357533 0.093321 P\n0.833163 0.642754 0.573017 P\n0.873832 0.119488 0.711840 P\n0.126478 0.881169 0.288177 P\n0.166739 0.357139 0.426646 P\n0.166366 0.641320 0.906413 P\n0.459226 0.880372 0.621474 P\n0.500269 0.358507 0.760079 P\n0.792432 0.880900 0.955146 P\n0.495053 0.282497 0.066870 H\n0.828517 0.282372 0.400282 H\n0.841534 0.717007 0.267087 H\n0.159017 0.283615 0.733855 H\n0.174520 0.716451 0.599374 H\n0.508177 0.717071 0.933892 H\n0.126871 0.921282 0.084118 O\n0.309440 0.712905 0.292687 O\n0.364454 0.206310 0.094066 O\n0.428466 0.463724 0.202192 O\n0.460165 0.920992 0.417543 O\n0.547447 0.828907 0.184420 O\n0.634630 0.113861 0.302333 O\n0.659058 0.404828 0.043686 O\n0.672459 0.591460 0.289731 O\n0.700978 0.888717 0.031023 O\n0.643088 0.713262 0.625971 O\n0.697684 0.206220 0.427557 O\n0.784826 0.173445 0.149820 O\n0.762240 0.464268 0.535799 O\n0.795227 0.921286 0.750485 O\n0.908534 0.536108 0.129884 O\n0.882132 0.829484 0.517922 O\n0.967163 0.795368 0.239531 O\n0.024491 0.286445 0.040648 O\n0.967717 0.114750 0.635621 O\n0.992324 0.404885 0.377100 O\n0.007401 0.592637 0.622836 O\n0.034564 0.889221 0.364542 O\n0.976049 0.712738 0.959309 O\n0.032426 0.203972 0.760987 O\n0.117545 0.172905 0.483067 O\n0.096573 0.463612 0.868570 O\n0.204518 0.078439 0.249053 O\n0.242006 0.535360 0.463326 O\n0.215262 0.827410 0.850641 O\n0.301256 0.795182 0.572280 O\n0.357798 0.286171 0.374022 O\n0.301191 0.113728 0.968747 O\n0.326073 0.406536 0.710136 O\n0.338993 0.592182 0.956716 O\n0.365587 0.885726 0.697789 O\n0.451704 0.172315 0.815854 O\n0.537324 0.078732 0.582907 O\n0.569654 0.536539 0.797656 O\n0.633777 0.795463 0.906256 O\n0.690586 0.287091 0.707312 O\n0.871542 0.078604 0.915537 O\n",
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"elements": [
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"density_atomic": 0.0896918805737664,
"volume": 802.7482481068524,
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"formula_full": "Na6 Co6 P12 H6 O42",
"formula_reduced": "NaCoP2HO7",
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"energy": -509.71443016,
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"updated_at": "2021-11-28T01:34:29.384000Z",
"spacegroup": 1
},
{
"id": "mp-556657",
"created_at": "2022-09-04T14:41:31.820442Z",
"structure_string": "Gd2 P2 H10 C2 O14\n1.0\n6.607903 0.000000 0.000000\n-0.046328 7.000342 0.000000\n-0.857564 -2.899964 7.230775\nGd P H C O\n2 2 10 2 14\ndirect\n0.127065 0.221600 0.933819 Gd\n0.872935 0.778400 0.066181 Gd\n0.673165 0.251024 0.018992 P\n0.326835 0.748976 0.981008 P\n0.483253 0.880911 0.591949 H\n0.719602 0.672519 0.647715 H\n0.524610 0.741738 0.393354 H\n0.516747 0.119089 0.408051 H\n0.280398 0.327481 0.352285 H\n0.835051 0.478530 0.677907 H\n0.475390 0.258262 0.606646 H\n0.627665 0.292346 0.199940 H\n0.164949 0.521470 0.322093 H\n0.372335 0.707654 0.800060 H\n0.940119 0.093169 0.497727 C\n0.059881 0.906831 0.502273 C\n0.154717 0.919530 0.654958 O\n0.587632 0.799658 0.521857 O\n0.803049 0.057666 0.962307 O\n0.412368 0.200342 0.478143 O\n0.181143 0.572193 0.975193 O\n0.214929 0.381932 0.260213 O\n0.818857 0.427807 0.024807 O\n0.053483 0.754473 0.349601 O\n0.471874 0.223450 0.894181 O\n0.528126 0.776550 0.105819 O\n0.196951 0.942334 0.037693 O\n0.785071 0.618068 0.739787 O\n0.946517 0.245527 0.650399 O\n0.845283 0.080470 0.345042 O\n",
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"elements": [
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],
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"density": 3.1502156509372736,
"density_atomic": 0.08969195489512781,
"volume": 334.47815955263167,
"volume_molar": 6.714248526572289,
"formula_full": "Gd2 P2 H10 C2 O14",
"formula_reduced": "GdPH5CO7",
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"energy": -220.53615375,
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"updated_at": "2021-11-28T01:35:22.099000Z",
"spacegroup": 2
},
{
"id": "mp-1080060",
"created_at": "2022-09-04T14:40:27.559214Z",
"structure_string": "La2 Al2 O6\n1.0\n-2.701543 2.708268 3.809631\n2.701543 -2.708268 3.809631\n2.701543 2.708268 -3.809631\nLa Al O\n2 2 6\ndirect\n0.750980 0.750000 0.000980 La\n0.249020 0.250000 0.999020 La\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.770577 0.770577 0.500000 O\n0.770577 0.270577 0.000000 O\n0.229423 0.229423 0.500000 O\n0.229423 0.729423 0.000000 O\n0.290134 0.750000 0.540134 O\n0.709866 0.250000 0.459866 O\n",
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"volume": 111.49269829503845,
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"formula_full": "La2 Al2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 74
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{
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"id": "mp-1221605",
"created_at": "2022-09-04T14:47:38.783023Z",
"structure_string": "Na9 Mg15 Si24 H9 O72\n1.0\n-5.347689 0.000000 0.000000\n2.217262 9.811894 0.000000\n-0.981409 -4.786681 -27.409153\nNa Mg Si H O\n9 15 24 9 72\ndirect\n0.543308 0.276887 0.482214 Na\n0.454363 0.730608 0.516869 Na\n0.475946 0.881257 0.817685 Na\n0.524101 0.118826 0.182294 Na\n0.963488 0.812881 0.667573 Na\n0.037445 0.188476 0.331755 Na\n0.546367 0.454972 0.852404 Na\n0.453540 0.544955 0.147571 Na\n0.999997 0.499973 0.999963 Na\n0.521849 0.354698 0.725937 Mg\n0.477972 0.645314 0.274159 Mg\n0.491825 0.960133 0.940374 Mg\n0.508157 0.039858 0.059643 Mg\n0.021553 0.328289 0.666703 Mg\n0.977471 0.671389 0.333856 Mg\n0.035456 0.393364 0.785681 Mg\n0.964528 0.606710 0.214420 Mg\n0.522209 0.298821 0.607042 Mg\n0.475830 0.697879 0.393113 Mg\n0.999998 0.999989 0.999990 Mg\n0.036398 0.283327 0.548029 Mg\n0.981720 0.726645 0.455963 Mg\n0.995107 0.926933 0.877679 Mg\n0.004923 0.073076 0.122347 Mg\n0.708260 0.692751 0.947171 Si\n0.291711 0.307232 0.052841 Si\n0.309825 0.579326 0.612011 Si\n0.690803 0.421465 0.388055 Si\n0.767196 0.999531 0.443681 Si\n0.222648 0.989181 0.551804 Si\n0.780141 0.211583 0.887015 Si\n0.219846 0.788410 0.112999 Si\n0.734525 0.077556 0.721637 Si\n0.264911 0.922702 0.278780 Si\n0.276997 0.240038 0.940179 Si\n0.722988 0.759961 0.059835 Si\n0.196647 0.648718 0.890034 Si\n0.803333 0.351262 0.109964 Si\n0.812055 0.665855 0.780595 Si\n0.187949 0.334137 0.219409 Si\n0.737376 0.025796 0.609254 Si\n0.261494 0.973505 0.391205 Si\n0.814521 0.562451 0.555258 Si\n0.183524 0.436323 0.444605 Si\n0.221380 0.092804 0.779051 Si\n0.778449 0.907473 0.221165 Si\n0.306436 0.630884 0.724106 Si\n0.693576 0.369153 0.275995 Si\n0.743307 0.197439 0.995300 H\n0.256682 0.802544 0.004687 H\n0.752943 0.526096 0.665129 H\n0.247145 0.473659 0.334806 H\n0.265080 0.123679 0.665252 H\n0.734738 0.876382 0.333912 H\n0.634496 0.070339 0.516968 H\n0.625610 0.220000 0.813938 H\n0.374332 0.779952 0.186078 H\n0.603839 0.701158 0.741834 O\n0.396107 0.298816 0.258192 O\n0.966705 0.948645 0.586924 O\n0.036108 0.053991 0.415218 O\n0.460352 0.028050 0.748383 O\n0.539619 0.972286 0.252106 O\n0.809299 0.243643 0.724194 O\n0.190656 0.756556 0.275966 O\n0.539314 0.050442 0.417265 O\n0.464696 0.951825 0.581301 O\n0.609504 0.632787 0.595566 O\n0.391275 0.366194 0.404809 O\n0.297426 0.155913 0.551751 O\n0.703689 0.838080 0.446174 O\n0.790173 0.103370 0.498719 O\n0.199225 0.888967 0.500237 O\n0.312234 0.222873 0.666130 O\n0.687583 0.777730 0.334127 O\n0.714827 0.048237 0.885995 O\n0.285153 0.951734 0.113982 O\n0.263680 0.813891 0.889461 O\n0.736297 0.186073 0.110498 O\n0.200358 0.040600 0.830271 O\n0.799505 0.959553 0.169920 O\n0.284202 0.663015 0.668157 O\n0.715531 0.336675 0.331891 O\n0.726960 0.428654 0.666811 O\n0.273116 0.571016 0.333059 O\n0.100960 0.713108 0.754573 O\n0.899030 0.286896 0.245460 O\n0.706593 0.100705 0.997622 O\n0.293405 0.899263 0.002342 O\n0.810982 0.190182 0.607945 O\n0.190343 0.809569 0.391160 O\n0.892364 0.364607 0.418629 O\n0.106064 0.633798 0.581296 O\n0.237682 0.413030 0.609534 O\n0.763605 0.586958 0.390342 O\n0.563525 0.291216 0.916924 O\n0.436418 0.708785 0.083066 O\n0.208880 0.076269 0.940937 O\n0.791134 0.923707 0.059043 O\n0.794060 0.763795 0.831733 O\n0.205875 0.236203 0.168272 O\n0.962756 0.019881 0.743912 O\n0.037098 0.980360 0.256315 O\n0.198918 0.380337 0.494410 O\n0.793478 0.615027 0.505060 O\n0.746037 0.498912 0.778501 O\n0.253966 0.501081 0.221437 O\n0.192932 0.540798 0.840481 O\n0.807035 0.459266 0.159506 O\n0.749341 0.396633 0.555764 O\n0.250451 0.601496 0.444303 O\n0.059912 0.292610 0.911821 O\n0.940137 0.707388 0.088168 O\n0.916671 0.605352 0.920077 O\n0.083257 0.394625 0.079907 O\n0.787451 0.261024 0.832057 O\n0.212566 0.738961 0.167942 O\n0.297688 0.260423 0.780635 O\n0.702251 0.739789 0.219448 O\n0.782917 0.855274 0.943981 O\n0.217037 0.144684 0.055986 O\n0.708678 0.990720 0.665225 O\n0.286641 0.010102 0.335325 O\n0.416237 0.617335 0.927325 O\n0.583792 0.382628 0.072650 O\n0.718825 0.666131 0.004515 O\n0.281152 0.333871 0.995490 O\n0.235608 0.465921 0.724959 O\n0.764333 0.534057 0.275001 O\n",
"nsites": 129,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-Na-O-Si",
"density": 2.7786366546378276,
"density_atomic": 0.08969641901110252,
"volume": 1438.1845052703,
"volume_molar": 6.713914364022255,
"formula_full": "Na9 Mg15 Si24 H9 O72",
"formula_reduced": "Na3Mg5Si8(HO8)3",
"formula_anonymous": "A3B3C5D8E24",
"energy": -930.0418029,
"energy_per_atom": -7.209626379069768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.5778029,
"band_gap": 3.8525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.589000Z",
"spacegroup": 1
}
]
}