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{
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"results": [
{
"id": "mp-18834",
"created_at": "2022-09-04T14:41:35.362950Z",
"structure_string": "Sr2 Mo2 O8\n1.0\n-2.744394 2.744394 6.110874\n2.744394 -2.744394 6.110874\n2.744394 2.744394 -6.110874\nSr Mo O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Mo\n0.750000 0.250000 0.500000 Mo\n0.533011 0.930383 0.127451 O\n0.947067 0.844440 0.627451 O\n0.594440 0.466989 0.397373 O\n0.069617 0.197067 0.602627 O\n0.680383 0.052933 0.897373 O\n0.216989 0.319617 0.372549 O\n0.802933 0.405560 0.872549 O\n0.155560 0.783011 0.102627 O\n",
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{
"id": "mp-1223298",
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"structure_string": "La1 Ho4 C10\n1.0\n2.633181 10.032568 0.000000\n-2.633181 10.032568 0.000000\n0.000000 0.115944 4.091569\nLa Ho C\n1 4 10\ndirect\n0.000000 0.000000 0.000000 La\n0.600002 0.600002 0.403074 Ho\n0.201444 0.201444 0.794092 Ho\n0.798556 0.798556 0.205908 Ho\n0.399998 0.399998 0.596926 Ho\n0.086715 0.086715 0.519649 C\n0.679024 0.679024 0.927985 C\n0.279974 0.279974 0.324905 C\n0.871828 0.871828 0.731232 C\n0.479120 0.479120 0.126219 C\n0.520880 0.520880 0.873781 C\n0.128172 0.128172 0.268768 C\n0.720026 0.720026 0.675095 C\n0.320976 0.320976 0.072015 C\n0.913285 0.913285 0.480351 C\n",
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"formula_full": "La1 Ho4 C10",
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},
{
"id": "mp-1202319",
"created_at": "2022-09-04T14:41:35.303139Z",
"structure_string": "Cs20 Ge4 P12\n1.0\n14.544215 0.000000 0.000000\n0.000000 6.032269 0.000000\n0.000000 0.000000 15.976466\nCs Ge P\n20 4 12\ndirect\n0.560866 0.250000 0.550370 Cs\n0.060866 0.250000 0.949630 Cs\n0.439134 0.750000 0.449630 Cs\n0.939134 0.750000 0.050370 Cs\n0.616389 0.250000 0.310656 Cs\n0.116389 0.250000 0.189344 Cs\n0.383611 0.750000 0.689344 Cs\n0.883611 0.750000 0.810656 Cs\n0.854473 0.250000 0.450879 Cs\n0.354473 0.250000 0.049121 Cs\n0.145527 0.750000 0.549121 Cs\n0.645527 0.750000 0.950879 Cs\n0.273681 0.250000 0.793838 Cs\n0.773681 0.250000 0.706162 Cs\n0.726319 0.750000 0.206162 Cs\n0.226319 0.750000 0.293838 Cs\n0.047727 0.250000 0.649074 Cs\n0.547727 0.250000 0.850926 Cs\n0.952273 0.750000 0.350926 Cs\n0.452273 0.750000 0.149074 Cs\n0.261084 0.250000 0.436112 Ge\n0.761084 0.250000 0.063888 Ge\n0.738916 0.750000 0.563888 Ge\n0.238916 0.750000 0.936112 Ge\n0.105454 0.250000 0.412697 P\n0.605454 0.250000 0.087303 P\n0.894546 0.750000 0.587303 P\n0.394546 0.750000 0.912697 P\n0.307179 0.250000 0.573493 P\n0.807179 0.250000 0.926507 P\n0.692821 0.750000 0.426507 P\n0.192821 0.750000 0.073493 P\n0.364800 0.250000 0.327736 P\n0.864800 0.250000 0.172264 P\n0.635200 0.750000 0.672264 P\n0.135200 0.750000 0.827736 P\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.933524000831186,
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"volume": 1401.6891298984376,
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"formula_full": "Cs20 Ge4 P12",
"formula_reduced": "Cs5GeP3",
"formula_anonymous": "AB3C5",
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"spacegroup": 62
},
{
"id": "mp-1073644",
"created_at": "2022-09-04T14:41:35.317740Z",
"structure_string": "Mg4 Si8\n1.0\n3.782960 0.000000 0.000000\n0.000000 6.291519 0.000000\n0.000000 2.887134 9.954638\nMg Si\n4 8\ndirect\n0.229919 0.183724 0.761190 Mg\n0.225262 0.342965 0.246539 Mg\n0.725262 0.657035 0.753461 Mg\n0.729919 0.816276 0.238810 Mg\n0.238637 0.588884 0.435180 Si\n0.704432 0.938033 0.949656 Si\n0.227586 0.444680 0.948143 Si\n0.864539 0.036851 0.559955 Si\n0.364539 0.963149 0.440045 Si\n0.727586 0.555320 0.051857 Si\n0.204432 0.061967 0.050344 Si\n0.738637 0.411116 0.564820 Si\n",
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"density": 2.256122815902359,
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"volume": 236.9260059457419,
"volume_molar": 11.890014645915457,
"formula_full": "Mg4 Si8",
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"energy": -48.17877621,
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"updated_at": "2021-11-28T01:35:25.814000Z",
"spacegroup": 4
},
{
"id": "mp-31113",
"created_at": "2022-09-04T14:41:35.276397Z",
"structure_string": "Dy6 Ga2 O12\n1.0\n4.453920 -5.584313 0.000000\n4.453920 5.584313 0.000000\n0.000000 0.000000 5.446313\nDy Ga O\n6 2 12\ndirect\n0.398072 0.601928 0.077551 Dy\n0.601928 0.398072 0.577551 Dy\n0.911788 0.701035 0.030215 Dy\n0.088212 0.298965 0.530215 Dy\n0.298965 0.088212 0.030215 Dy\n0.701035 0.911788 0.530215 Dy\n0.192988 0.807012 0.499816 Ga\n0.807012 0.192988 0.999816 Ga\n0.215600 0.784400 0.837325 O\n0.784400 0.215600 0.337325 O\n0.038575 0.961425 0.357755 O\n0.961425 0.038575 0.857755 O\n0.676249 0.644015 0.302715 O\n0.323751 0.355985 0.802715 O\n0.355985 0.323751 0.302715 O\n0.644015 0.676249 0.802715 O\n0.577972 0.105717 0.820912 O\n0.422028 0.894283 0.320912 O\n0.894283 0.422028 0.820912 O\n0.105717 0.577972 0.320912 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Dy-Ga-O",
"density": 8.007434791166192,
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"volume": 270.92230184818976,
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"formula_full": "Dy6 Ga2 O12",
"formula_reduced": "Dy3GaO6",
"formula_anonymous": "AB3C6",
"energy": -164.97125925,
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"updated_at": "2021-11-28T01:35:28.236000Z",
"spacegroup": 36
},
{
"id": "mp-1185736",
"created_at": "2022-09-04T14:41:35.349289Z",
"structure_string": "Mg16 Zr1 Al12\n1.0\n7.470185 5.273949 0.000000\n-7.470185 5.273949 0.000000\n0.000000 5.064293 7.389759\nMg Zr Al\n16 1 12\ndirect\n0.004955 0.004955 0.646502 Mg\n0.998983 0.998983 0.003370 Mg\n0.401114 0.401114 0.279919 Mg\n0.655193 0.655193 0.351471 Mg\n0.603691 0.315310 0.995947 Mg\n0.715963 0.399939 0.603074 Mg\n0.320376 0.001042 0.393787 Mg\n0.336198 0.995532 0.009261 Mg\n0.683620 0.289612 0.315739 Mg\n0.001503 0.597918 0.685553 Mg\n0.597918 0.001503 0.685553 Mg\n0.289612 0.683620 0.315739 Mg\n0.995532 0.336198 0.009261 Mg\n0.001042 0.320376 0.393787 Mg\n0.399939 0.715963 0.603074 Mg\n0.315310 0.603691 0.995947 Mg\n0.684528 0.684528 0.720445 Zr\n0.182084 0.182084 0.180839 Al\n0.373922 0.373922 0.816555 Al\n0.813389 0.634677 0.995442 Al\n0.994193 0.810665 0.373946 Al\n0.363415 0.178940 0.635349 Al\n0.184033 0.822725 0.812220 Al\n0.001355 0.635126 0.180128 Al\n0.635126 0.001355 0.180128 Al\n0.822725 0.184033 0.812220 Al\n0.178940 0.363415 0.635349 Al\n0.810665 0.994193 0.373946 Al\n0.634677 0.813389 0.995442 Al\n",
"nsites": 29,
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"elements": [
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"Zr",
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],
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"density": 2.2925250941598185,
"density_atomic": 0.04980471325591886,
"volume": 582.2742086875402,
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"formula_full": "Mg16 Zr1 Al12",
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"formula_anonymous": "AB12C16",
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{
"id": "mp-863025",
"created_at": "2022-09-04T14:41:35.280690Z",
"structure_string": "Rb2 Mg1 P4 H8 O16\n1.0\n6.963755 0.000000 0.000000\n0.569299 7.443498 0.000000\n2.636428 0.988694 7.295270\nRb Mg P H O\n2 1 4 8 16\ndirect\n0.400706 0.281185 0.210844 Rb\n0.599294 0.718815 0.789156 Rb\n0.000000 0.500000 0.000000 Mg\n0.151219 0.736047 0.258990 P\n0.732737 0.806139 0.257987 P\n0.267263 0.193861 0.742013 P\n0.848781 0.263953 0.741010 P\n0.245396 0.965208 0.039128 H\n0.877379 0.177125 0.211235 H\n0.881458 0.309771 0.352097 H\n0.414612 0.733339 0.423698 H\n0.585388 0.266661 0.576302 H\n0.118542 0.690229 0.647903 H\n0.122621 0.822875 0.788765 H\n0.754604 0.034792 0.960872 H\n0.182727 0.616558 0.111365 O\n0.746514 0.656111 0.144496 O\n0.754332 0.998556 0.156963 O\n0.250130 0.926197 0.171295 O\n0.941091 0.287161 0.222627 O\n0.908988 0.775349 0.355700 O\n0.227734 0.659479 0.416031 O\n0.539142 0.792593 0.436045 O\n0.460858 0.207407 0.563955 O\n0.772266 0.340521 0.583969 O\n0.091012 0.224651 0.644300 O\n0.058909 0.712839 0.777373 O\n0.749870 0.073803 0.828705 O\n0.245668 0.001444 0.843037 O\n0.253486 0.343889 0.855504 O\n0.817273 0.383442 0.888635 O\n",
"nsites": 31,
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"P",
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],
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"volume": 378.14810571538413,
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"formula_full": "Rb2 Mg1 P4 H8 O16",
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"energy": -200.24306066,
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{
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"structure_string": "Ti24 Si8\n1.0\n10.155256 0.000000 0.000000\n0.000000 10.155256 0.000000\n0.000000 0.000000 5.077724\nTi Si\n24 8\ndirect\n0.216895 0.682171 0.996021 Ti\n0.783105 0.317829 0.996021 Ti\n0.182171 0.283105 0.496021 Ti\n0.817829 0.716895 0.496021 Ti\n0.283105 0.817829 0.503979 Ti\n0.716895 0.182171 0.503979 Ti\n0.317829 0.216895 0.003979 Ti\n0.682171 0.783105 0.003979 Ti\n0.641798 0.527988 0.716652 Ti\n0.358202 0.472012 0.716652 Ti\n0.027988 0.858202 0.216652 Ti\n0.972012 0.141798 0.216652 Ti\n0.858202 0.972012 0.783348 Ti\n0.141798 0.027988 0.783348 Ti\n0.472012 0.641798 0.283348 Ti\n0.527988 0.358202 0.283348 Ti\n0.106804 0.581349 0.466569 Ti\n0.893196 0.418651 0.466569 Ti\n0.081349 0.393196 0.966569 Ti\n0.918651 0.606804 0.966569 Ti\n0.393196 0.918651 0.033431 Ti\n0.606804 0.081349 0.033431 Ti\n0.418651 0.106804 0.533431 Ti\n0.581349 0.893196 0.533431 Ti\n0.705320 0.541929 0.210385 Si\n0.294680 0.458071 0.210385 Si\n0.041929 0.794680 0.710385 Si\n0.958071 0.205320 0.710385 Si\n0.794680 0.958071 0.289615 Si\n0.205320 0.041929 0.289615 Si\n0.458071 0.705320 0.789615 Si\n0.541929 0.294680 0.789615 Si\n",
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"density": 4.355363316245567,
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{
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"structure_string": "Ni3 Pb1\n1.0\n3.808506 0.000000 0.000000\n0.000000 3.808506 0.000000\n0.000000 0.000000 3.808506\nNi Pb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Ir3 Pb1\n1.0\n4.052025 0.000000 0.000000\n0.000000 4.052025 0.000000\n0.000000 0.000000 4.052025\nIr Pb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-558224",
"created_at": "2022-09-04T14:41:35.418803Z",
"structure_string": "Dy16 Te24 O72\n1.0\n5.430601 0.000000 0.000000\n0.000000 13.921588 0.000000\n0.000000 3.423619 22.597006\nDy Te O\n16 24 72\ndirect\n0.295179 0.699975 0.294734 Dy\n0.280065 0.319375 0.333148 Dy\n0.753113 0.490216 0.060444 Dy\n0.704821 0.300025 0.705266 Dy\n0.719935 0.680625 0.666852 Dy\n0.738685 0.122557 0.858420 Dy\n0.746887 0.490216 0.560444 Dy\n0.253113 0.509784 0.439556 Dy\n0.761315 0.122557 0.358420 Dy\n0.261315 0.877443 0.141580 Dy\n0.795179 0.300025 0.205266 Dy\n0.246887 0.509784 0.939556 Dy\n0.204821 0.699975 0.794734 Dy\n0.219935 0.319375 0.833148 Dy\n0.238685 0.877443 0.641580 Dy\n0.780065 0.680625 0.166852 Dy\n0.261876 0.112678 0.474756 Te\n0.219226 0.132030 0.740868 Te\n0.292103 0.685534 0.046606 Te\n0.202766 0.919897 0.875410 Te\n0.788661 0.497245 0.805918 Te\n0.780774 0.867970 0.259132 Te\n0.308899 0.305960 0.087488 Te\n0.711339 0.497245 0.305918 Te\n0.707897 0.314466 0.953394 Te\n0.808899 0.694040 0.412512 Te\n0.702766 0.080103 0.624590 Te\n0.761876 0.887322 0.025244 Te\n0.238124 0.112678 0.974756 Te\n0.691101 0.694040 0.912512 Te\n0.738124 0.887322 0.525244 Te\n0.207897 0.685534 0.546606 Te\n0.797234 0.080103 0.124590 Te\n0.211339 0.502755 0.194082 Te\n0.792103 0.314466 0.453394 Te\n0.191101 0.305960 0.587488 Te\n0.280774 0.132030 0.240868 Te\n0.719226 0.867970 0.759132 Te\n0.288661 0.502755 0.694082 Te\n0.297234 0.919897 0.375410 Te\n0.348590 0.849149 0.817992 O\n0.888427 0.811605 0.594037 O\n0.994889 0.210669 0.779723 O\n0.000649 0.638779 0.898539 O\n0.591104 0.399729 0.262219 O\n0.015537 0.994887 0.383947 O\n0.016327 0.626980 0.362773 O\n0.005111 0.789331 0.220277 O\n0.905017 0.525041 0.151585 O\n0.983673 0.373020 0.637227 O\n0.500649 0.361221 0.601461 O\n0.980691 0.811044 0.714486 O\n0.627952 0.272051 0.385597 O\n0.091104 0.600271 0.237781 O\n0.980261 0.608860 0.600386 O\n0.094983 0.474959 0.848415 O\n0.577294 0.594769 0.977838 O\n0.926238 0.787764 0.994305 O\n0.915364 0.607512 0.752914 O\n0.532680 0.058037 0.438859 O\n0.073762 0.212236 0.005695 O\n0.651410 0.150851 0.182008 O\n0.611573 0.811605 0.094037 O\n0.032680 0.941963 0.061141 O\n0.594983 0.525041 0.651585 O\n0.505563 0.991952 0.676668 O\n0.422706 0.405231 0.022162 O\n0.158295 0.221467 0.175670 O\n0.405017 0.474959 0.348415 O\n0.519739 0.608860 0.100386 O\n0.426238 0.212236 0.505695 O\n0.994437 0.991952 0.176668 O\n0.484463 0.994887 0.883947 O\n0.403218 0.579440 0.529780 O\n0.573762 0.787764 0.494305 O\n0.388427 0.188395 0.905963 O\n0.019739 0.391140 0.399614 O\n0.151410 0.849149 0.317992 O\n0.408896 0.600271 0.737781 O\n0.019309 0.188956 0.285514 O\n0.499351 0.638779 0.398539 O\n0.658295 0.778533 0.324330 O\n0.127952 0.727949 0.114403 O\n0.516327 0.373020 0.137227 O\n0.372048 0.727949 0.614403 O\n0.494889 0.789331 0.720277 O\n0.111573 0.188395 0.405963 O\n0.519309 0.811044 0.214486 O\n0.415364 0.392488 0.747086 O\n0.480261 0.391140 0.899614 O\n0.984463 0.005113 0.616053 O\n0.848590 0.150851 0.682008 O\n0.872048 0.272051 0.885597 O\n0.841705 0.778533 0.824330 O\n0.922706 0.594769 0.477838 O\n0.005563 0.008048 0.823332 O\n0.515537 0.005113 0.116053 O\n0.341705 0.221467 0.675670 O\n0.096782 0.579440 0.029780 O\n0.483673 0.626980 0.862773 O\n0.584636 0.607512 0.252914 O\n0.908896 0.399729 0.762219 O\n0.084636 0.392488 0.247086 O\n0.480691 0.188956 0.785514 O\n0.903218 0.420560 0.970220 O\n0.967320 0.058037 0.938859 O\n0.596782 0.420560 0.470220 O\n0.999351 0.361221 0.101461 O\n0.467320 0.941963 0.561141 O\n0.505111 0.210669 0.279723 O\n0.077294 0.405231 0.522162 O\n0.494437 0.008048 0.323332 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Dy",
"Te",
"O"
],
"chemical_system": "Dy-O-Te",
"density": 6.623482509690614,
"density_atomic": 0.06555871757340904,
"volume": 1708.392173391564,
"volume_molar": 9.185873340577077,
"formula_full": "Dy16 Te24 O72",
"formula_reduced": "Dy2(TeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -782.5110983500001,
"energy_per_atom": -6.986706235267858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -733.04709835,
"band_gap": 3.0565,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.146000Z",
"spacegroup": 14
},
{
"id": "mp-16341",
"created_at": "2022-09-04T14:41:35.606914Z",
"structure_string": "Li2 Hg1 Ge1\n1.0\n0.000000 3.237125 3.237125\n3.237125 0.000000 3.237125\n3.237125 3.237125 0.000000\nLi Hg Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Hg",
"Ge"
],
"chemical_system": "Ge-Hg-Li",
"density": 7.027357323121252,
"density_atomic": 0.05895920057019947,
"volume": 67.84352503622264,
"volume_molar": 10.214081435567921,
"formula_full": "Li2 Hg1 Ge1",
"formula_reduced": "Li2HgGe",
"formula_anonymous": "ABC2",
"energy": -9.84481145,
"energy_per_atom": -2.4612028625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.84481145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.416000Z",
"spacegroup": 225
}
]
}