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{
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"results": [
{
"id": "mp-1100650",
"created_at": "2022-09-04T14:42:38.434915Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.462086 10.613524 0.000000\n-1.462086 10.613524 0.000000\n0.000000 4.170080 9.340333\nLi Mn Co O\n9 2 5 16\ndirect\n0.633887 0.633887 0.802775 Li\n0.863671 0.863671 0.454620 Li\n0.132614 0.132614 0.054349 Li\n0.131549 0.131549 0.552849 Li\n0.369668 0.369668 0.193076 Li\n0.628718 0.628718 0.309555 Li\n0.868602 0.868602 0.940063 Li\n0.370377 0.370377 0.693817 Li\n0.251036 0.251036 0.624710 Li\n0.000745 0.000745 0.999307 Mn\n0.999424 0.999424 0.500008 Mn\n0.498932 0.498932 0.250895 Co\n0.753002 0.753002 0.857380 Co\n0.248475 0.248475 0.125974 Co\n0.501287 0.501287 0.749185 Co\n0.748471 0.748471 0.388552 Co\n0.556519 0.556519 0.022445 O\n0.810659 0.810659 0.670879 O\n0.053306 0.053306 0.294900 O\n0.054978 0.054978 0.792453 O\n0.308882 0.308882 0.402484 O\n0.555838 0.555838 0.521793 O\n0.803479 0.803479 0.168257 O\n0.307461 0.307461 0.915940 O\n0.690503 0.690503 0.573420 O\n0.946382 0.946382 0.204252 O\n0.191969 0.191969 0.846501 O\n0.192834 0.192834 0.337767 O\n0.443918 0.443918 0.976826 O\n0.692668 0.692668 0.089820 O\n0.947125 0.947125 0.706742 O\n0.443020 0.443020 0.478406 O\n",
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"elements": [
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],
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"volume": 289.8844239291863,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"updated_at": "2021-11-28T01:36:01.746000Z",
"spacegroup": 8
},
{
"id": "mp-1174785",
"created_at": "2022-09-04T14:42:38.465064Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.022350 0.000000 0.000000\n1.275662 4.953860 0.000000\n0.477802 1.280054 17.047387\nLi Mn Co O\n8 2 4 14\ndirect\n0.718241 0.570026 0.927081 Li\n0.142038 0.714663 0.785576 Li\n0.564915 0.854227 0.641852 Li\n0.000840 0.993277 0.500851 Li\n0.427589 0.149157 0.356543 Li\n0.862687 0.288945 0.216848 Li\n0.285435 0.427349 0.070986 Li\n0.714529 0.571022 0.429238 Li\n0.990662 0.001104 0.999287 Mn\n0.575356 0.855757 0.145883 Mn\n0.422450 0.143141 0.854153 Co\n0.855603 0.286721 0.711619 Co\n0.283543 0.434041 0.565706 Co\n0.155701 0.708519 0.293607 Co\n0.323437 0.273306 0.958953 O\n0.799660 0.411651 0.815849 O\n0.235902 0.546811 0.671752 O\n0.631421 0.687305 0.538840 O\n0.070423 0.853899 0.383108 O\n0.485043 0.980091 0.249790 O\n0.902856 0.131835 0.105048 O\n0.043894 0.877222 0.893689 O\n0.487215 0.015344 0.751426 O\n0.952797 0.163434 0.609633 O\n0.358665 0.288934 0.476029 O\n0.805893 0.455397 0.319846 O\n0.234021 0.590850 0.186990 O\n0.669183 0.725972 0.039819 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.066980316759081,
"density_atomic": 0.10970128787060698,
"volume": 255.23857142886135,
"volume_molar": 5.489580730449705,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.43773832,
"energy_per_atom": -6.515633511428571,
"energy_above_hull": null,
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"energy_uncorrected": -162.93173832,
"band_gap": 0.1394000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.176000Z",
"spacegroup": 1
},
{
"id": "mp-980750",
"created_at": "2022-09-04T14:42:38.688668Z",
"structure_string": "Y2 As6\n1.0\n3.012772 -5.218274 0.000000\n3.012772 5.218274 0.000000\n0.000000 0.000000 5.566368\nY As\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.186097 0.372195 0.250000 As\n0.627805 0.813903 0.250000 As\n0.186097 0.813903 0.250000 As\n0.813903 0.627805 0.750000 As\n0.372195 0.186097 0.750000 As\n0.813903 0.186097 0.750000 As\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "As-Y",
"density": 5.951931453803149,
"density_atomic": 0.04570828545298798,
"volume": 175.02297276558718,
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"formula_full": "Y2 As6",
"formula_reduced": "YAs3",
"formula_anonymous": "AB3",
"energy": -44.80113129,
"energy_per_atom": -5.60014141125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:50.791000Z",
"spacegroup": 194
},
{
"id": "mp-971941",
"created_at": "2022-09-04T14:42:38.713832Z",
"structure_string": "Zn3 Ni1\n1.0\n-1.828351 1.828351 3.946885\n1.828351 -1.828351 3.946885\n1.828351 1.828351 -3.946885\nZn Ni\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ni-Zn",
"density": 8.02084414519375,
"density_atomic": 0.07579252578149258,
"volume": 52.77565246383096,
"volume_molar": 7.9455601959507725,
"formula_full": "Zn3 Ni1",
"formula_reduced": "Zn3Ni",
"formula_anonymous": "AB3",
"energy": -10.23584621,
"energy_per_atom": -2.5589615525,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -10.23584621,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.683000Z",
"spacegroup": 139
},
{
"id": "mp-1219544",
"created_at": "2022-09-04T14:42:38.728507Z",
"structure_string": "Rh1 N6 O9\n1.0\n3.697664 -6.404542 0.000000\n3.697664 6.404542 0.000000\n0.000000 0.000000 4.970243\nRh N O\n1 6 9\ndirect\n0.000000 0.000000 0.547906 Rh\n0.616647 0.616647 0.277546 N\n0.000000 0.383353 0.277546 N\n0.383353 0.000000 0.277546 N\n0.000000 0.784928 0.727124 N\n0.784928 0.000000 0.727124 N\n0.215072 0.215072 0.727124 N\n0.794370 0.794370 0.225624 O\n0.000000 0.205630 0.225624 O\n0.205630 0.000000 0.225624 O\n0.566732 0.566732 0.517976 O\n0.000000 0.433268 0.517976 O\n0.433268 0.000000 0.517976 O\n0.515714 0.515714 0.080661 O\n0.000000 0.484286 0.080661 O\n0.484286 0.000000 0.080661 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rh",
"N",
"O"
],
"chemical_system": "N-O-Rh",
"density": 2.3344018172165035,
"density_atomic": 0.06796680289966864,
"volume": 235.40904261186023,
"volume_molar": 8.860414942409127,
"formula_full": "Rh1 N6 O9",
"formula_reduced": "Rh(N2O3)3",
"formula_anonymous": "AB6C9",
"energy": -99.45092431,
"energy_per_atom": -6.215682769375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -93.26792431,
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"updated_at": "2021-11-28T01:35:49.434000Z",
"spacegroup": 157
},
{
"id": "mp-545379",
"created_at": "2022-09-04T14:42:38.735817Z",
"structure_string": "In1 Bi1 O3\n1.0\n4.172779 0.000000 0.000000\n0.000000 4.172779 0.000000\n0.000000 0.000000 4.172779\nIn Bi O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-In-O",
"density": 8.497249279925953,
"density_atomic": 0.06881670146285168,
"volume": 72.65678089350268,
"volume_molar": 8.750987234183036,
"formula_full": "In1 Bi1 O3",
"formula_reduced": "InBiO3",
"formula_anonymous": "ABC3",
"energy": -28.10244726,
"energy_per_atom": -5.620489452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -26.041447260000005,
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"total_magnetization": 4.4e-06,
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"updated_at": "2021-11-28T01:35:52.150000Z",
"spacegroup": 221
},
{
"id": "mp-1746",
"created_at": "2022-09-04T14:42:38.739350Z",
"structure_string": "Mg4 F8\n1.0\n5.012339 0.000000 0.000000\n0.000000 5.012339 0.000000\n0.000000 0.000000 5.012339\nMg F\n4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.339927 0.160073 0.839927 F\n0.160073 0.839927 0.339927 F\n0.839927 0.339927 0.160073 F\n0.660073 0.660073 0.660073 F\n0.339927 0.339927 0.339927 F\n0.160073 0.660073 0.839927 F\n0.839927 0.160073 0.660073 F\n0.660073 0.839927 0.160073 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "F-Mg",
"density": 3.2861578414841595,
"density_atomic": 0.09529276708661025,
"volume": 125.92771064243911,
"volume_molar": 6.319619992277652,
"formula_full": "Mg4 F8",
"formula_reduced": "MgF2",
"formula_anonymous": "AB2",
"energy": -66.85297455,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:50.980000Z",
"spacegroup": 205
},
{
"id": "mp-1225007",
"created_at": "2022-09-04T14:42:38.746210Z",
"structure_string": "Fe5 O8\n1.0\n0.000000 4.251737 4.251737\n4.251737 0.000000 4.251737\n4.251737 4.251737 0.000000\nFe O\n5 8\ndirect\n0.612807 0.129064 0.129064 Fe\n0.129064 0.612807 0.129064 Fe\n0.129064 0.129064 0.612807 Fe\n0.129064 0.129064 0.129064 Fe\n0.750000 0.750000 0.750000 Fe\n0.352335 0.882555 0.882555 O\n0.882555 0.352335 0.882555 O\n0.882555 0.882555 0.352335 O\n0.882555 0.882555 0.882555 O\n0.913776 0.362075 0.362075 O\n0.362075 0.913776 0.362075 O\n0.362075 0.362075 0.913776 O\n0.362075 0.362075 0.362075 O\n",
"nsites": 13,
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"elements": [
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"O"
],
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"density": 4.398952142467706,
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"volume": 153.71957432329117,
"volume_molar": 7.120930108785702,
"formula_full": "Fe5 O8",
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"formula_anonymous": "A5B8",
"energy": -100.90944614,
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"updated_at": "2021-11-28T01:35:49.750000Z",
"spacegroup": 216
},
{
"id": "mp-1226720",
"created_at": "2022-09-04T14:42:41.034137Z",
"structure_string": "Cd1 Sn1 Au1\n1.0\n0.000000 3.323926 3.323926\n3.323926 0.000000 3.323926\n3.323926 3.323926 0.000000\nCd Sn Au\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 Au\n",
"nsites": 3,
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"elements": [
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],
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"density": 9.678268776555662,
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"volume": 73.44868681186854,
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"formula_full": "Cd1 Sn1 Au1",
"formula_reduced": "CdSnAu",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:53.556000Z",
"spacegroup": 216
},
{
"id": "mp-760214",
"created_at": "2022-09-04T14:42:38.473977Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n-0.000027 -1.746361 2.796722\n3.179767 13.029650 6.175741\n-5.600304 2.289213 -0.509479\nLi Mn Fe O\n12 2 4 12\ndirect\n0.993579 0.302316 0.685259 Li\n0.994864 0.801775 0.187739 Li\n0.635512 0.311342 0.959826 Li\n0.636952 0.810912 0.462161 Li\n0.970924 0.143776 0.795311 Li\n0.970211 0.644169 0.294951 Li\n0.659245 0.469090 0.852517 Li\n0.659998 0.968986 0.352418 Li\n0.326293 0.133309 0.516692 Li\n0.325363 0.633883 0.015892 Li\n0.304190 0.479178 0.131648 Li\n0.304816 0.979454 0.630970 Li\n0.316200 0.807241 0.824795 Mn\n0.313819 0.305695 0.323025 Mn\n0.648053 0.140145 0.153080 Fe\n0.646862 0.639703 0.652592 Fe\n0.982896 0.473573 0.494680 Fe\n0.983132 0.972637 0.995022 Fe\n0.506192 0.374239 0.638860 O\n0.509102 0.873680 0.142164 O\n0.123086 0.239301 0.006450 O\n0.124376 0.739085 0.508400 O\n0.836298 0.205134 0.465140 O\n0.835847 0.705513 0.964250 O\n0.794703 0.407644 0.183917 O\n0.795078 0.907907 0.683634 O\n0.169019 0.039211 0.300081 O\n0.168798 0.539370 0.800150 O\n0.460109 0.073336 0.848136 O\n0.460651 0.573870 0.347092 O\n",
"nsites": 30,
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],
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"density": 3.583281811787899,
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"volume": 282.00570721071347,
"volume_molar": 5.660926879820878,
"formula_full": "Li12 Mn2 Fe4 O12",
"formula_reduced": "Li6Mn(FeO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -191.36240973,
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"updated_at": "2021-11-28T01:35:50.928000Z",
"spacegroup": 12
},
{
"id": "mp-1094438",
"created_at": "2022-09-04T14:42:38.509143Z",
"structure_string": "Mg4 Zn2\n1.0\n1.546306 -2.678281 0.000000\n1.546306 2.678281 0.000000\n0.000000 0.000000 14.582468\nMg Zn\n4 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.316792 Mg\n0.666667 0.333333 0.000000 Mg\n0.666667 0.333333 0.683208 Mg\n0.000000 0.000000 0.158616 Zn\n0.000000 0.000000 0.841384 Zn\n",
"nsites": 6,
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"formula_full": "Mg4 Zn2",
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"updated_at": "2021-11-28T01:35:52.686000Z",
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{
"id": "mp-600067",
"created_at": "2022-09-04T14:42:37.690561Z",
"structure_string": "Si28 O56\n1.0\n-6.791331 6.791331 11.033372\n6.791331 -6.791331 11.033372\n6.791331 6.791331 -11.033372\nSi O\n28 56\ndirect\n0.999728 0.000503 0.225471 Si\n0.999497 0.224969 0.999225 Si\n0.225743 0.000272 0.000775 Si\n0.775031 0.774257 0.774529 Si\n0.999497 0.000272 0.774529 Si\n0.225743 0.224969 0.225471 Si\n0.775031 0.000503 0.000775 Si\n0.999728 0.774257 0.999225 Si\n0.322712 0.050867 0.501201 Si\n0.949133 0.450334 0.271845 Si\n0.178489 0.677288 0.728155 Si\n0.549666 0.821511 0.498799 Si\n0.949133 0.677288 0.498799 Si\n0.178489 0.450334 0.501201 Si\n0.549666 0.050867 0.728155 Si\n0.322712 0.821511 0.271845 Si\n0.104489 0.693616 0.178235 Si\n0.306384 0.484619 0.410872 Si\n0.073747 0.895511 0.589128 Si\n0.515381 0.926253 0.821765 Si\n0.306384 0.895511 0.821765 Si\n0.073747 0.484619 0.178235 Si\n0.515381 0.693616 0.589128 Si\n0.104489 0.926253 0.410872 Si\n0.796836 0.796836 0.593672 Si\n0.203164 0.796836 0.000000 Si\n0.796836 0.203164 0.000000 Si\n0.203164 0.203164 0.406328 Si\n0.019453 0.984109 0.335869 O\n0.015891 0.351761 0.035344 O\n0.316416 0.980547 0.964656 O\n0.648239 0.683584 0.664131 O\n0.015891 0.980547 0.664131 O\n0.316416 0.351761 0.335869 O\n0.648239 0.984109 0.964656 O\n0.019453 0.683584 0.035344 O\n0.069053 0.130458 0.307487 O\n0.869542 0.177029 0.938595 O\n0.238434 0.930947 0.061405 O\n0.822971 0.761566 0.692513 O\n0.869542 0.930947 0.692513 O\n0.238434 0.177029 0.307487 O\n0.822971 0.130458 0.061405 O\n0.069053 0.761566 0.938595 O\n0.765848 0.906954 0.858894 O\n0.093046 0.951939 0.858894 O\n0.093046 0.234152 0.141106 O\n0.048061 0.906954 0.141106 O\n0.862586 0.978842 0.116255 O\n0.021158 0.137414 0.883745 O\n0.253669 0.137414 0.116255 O\n0.862586 0.746331 0.883745 O\n0.499930 0.792770 0.707160 O\n0.207230 0.914391 0.707160 O\n0.207230 0.500070 0.292840 O\n0.085609 0.792770 0.292840 O\n0.238929 0.999768 0.511470 O\n0.000232 0.511702 0.239161 O\n0.272541 0.761071 0.760839 O\n0.488298 0.727459 0.488530 O\n0.000232 0.761071 0.488530 O\n0.272541 0.511702 0.511470 O\n0.488298 0.999768 0.760839 O\n0.238929 0.727459 0.239161 O\n0.429196 0.929196 0.858392 O\n0.070804 0.929196 0.500000 O\n0.429196 0.570804 0.500000 O\n0.070804 0.570804 0.141608 O\n0.288356 0.162327 0.502832 O\n0.837673 0.340505 0.126029 O\n0.214476 0.711644 0.873971 O\n0.659495 0.785524 0.497168 O\n0.837673 0.711644 0.497168 O\n0.214476 0.340505 0.502832 O\n0.659495 0.162327 0.873971 O\n0.288356 0.785524 0.126029 O\n0.593402 0.950332 0.643070 O\n0.049668 0.692738 0.643070 O\n0.049668 0.406598 0.356930 O\n0.307262 0.950332 0.356930 O\n0.456153 0.090630 0.634477 O\n0.909370 0.543847 0.365523 O\n0.178325 0.543847 0.634477 O\n0.456153 0.821675 0.365523 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.3724296327202952,
"density_atomic": 0.04126684225809195,
"volume": 2035.532534198896,
"volume_molar": 14.59317076488722,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -701.10351907,
"energy_per_atom": -8.346470465119047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -662.63151907,
"band_gap": 5.74,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.752000Z",
"spacegroup": 119
}
]
}