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{
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"results": [
{
"id": "mp-1112681",
"created_at": "2022-09-04T14:41:16.771749Z",
"structure_string": "Cs2 Li1 La1 Cl6\n1.0\n0.000000 5.427377 5.427377\n5.427377 0.000000 5.427377\n5.427377 5.427377 0.000000\nCs Li La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.743842 0.256158 0.256158 Cl\n0.256158 0.256158 0.743842 Cl\n0.256158 0.743842 0.743842 Cl\n0.256158 0.743842 0.256158 Cl\n0.743842 0.256158 0.743842 Cl\n0.743842 0.743842 0.256158 Cl\n",
"nsites": 10,
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"elements": [
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"Li",
"La",
"Cl"
],
"chemical_system": "Cl-Cs-La-Li",
"density": 3.2426113443128837,
"density_atomic": 0.031275195614022276,
"volume": 319.74220476230965,
"volume_molar": 19.25532563991371,
"formula_full": "Cs2 Li1 La1 Cl6",
"formula_reduced": "Cs2LiLaCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.79298786,
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"updated_at": "2021-11-28T01:35:26.056000Z",
"spacegroup": 225
},
{
"id": "mp-756155",
"created_at": "2022-09-04T14:41:12.556631Z",
"structure_string": "Li24 Fe4 O16\n1.0\n6.686419 -0.000441 -0.000446\n-0.000725 6.691772 4.671189\n0.000154 -6.690807 4.669748\nLi Fe O\n24 4 16\ndirect\n0.249994 0.474176 0.224114 Li\n0.249980 0.974188 0.724138 Li\n0.249974 0.224170 0.974103 Li\n0.249988 0.724164 0.474100 Li\n0.750048 0.525879 0.775843 Li\n0.750037 0.025870 0.275823 Li\n0.750019 0.775882 0.025860 Li\n0.750051 0.275895 0.525859 Li\n0.035137 0.642617 0.107340 Li\n0.035190 0.142625 0.607360 Li\n0.035109 0.857477 0.892512 Li\n0.035133 0.357469 0.392511 Li\n0.464963 0.642577 0.107415 Li\n0.464924 0.142596 0.607415 Li\n0.464796 0.857436 0.892572 Li\n0.464806 0.357436 0.392568 Li\n0.535014 0.142601 0.107477 Li\n0.535057 0.642596 0.607467 Li\n0.535192 0.357446 0.892574 Li\n0.535207 0.857435 0.392576 Li\n0.964843 0.142634 0.107400 Li\n0.964813 0.642640 0.607400 Li\n0.964898 0.357481 0.892495 Li\n0.964889 0.857476 0.392500 Li\n0.250249 0.999819 0.250178 Fe\n0.749649 0.999727 0.750094 Fe\n0.250397 0.500087 0.749958 Fe\n0.749748 0.499710 0.250169 Fe\n0.016257 0.605431 0.355372 O\n0.016236 0.105419 0.855376 O\n0.250081 0.238424 0.222359 O\n0.250078 0.738555 0.722179 O\n0.250132 0.472430 0.988416 O\n0.250101 0.972262 0.488536 O\n0.483601 0.605378 0.355208 O\n0.483599 0.105421 0.855224 O\n0.516484 0.394763 0.644578 O\n0.516287 0.894706 0.144568 O\n0.749983 0.761307 0.777998 O\n0.749946 0.261425 0.277883 O\n0.749923 0.527616 0.011576 O\n0.750023 0.027613 0.511569 O\n0.983769 0.394683 0.644555 O\n0.983747 0.894633 0.144604 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.566593651994418,
"density_atomic": 0.10528314120322836,
"volume": 417.9206613437442,
"volume_molar": 5.719947838918905,
"formula_full": "Li24 Fe4 O16",
"formula_reduced": "Li6FeO4",
"formula_anonymous": "AB4C6",
"energy": -245.17832302,
"energy_per_atom": -5.572234614090909,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -225.16232302,
"band_gap": 2.2934,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0001609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.238000Z",
"spacegroup": 137
},
{
"id": "mp-782667",
"created_at": "2022-09-04T14:41:12.560515Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n5.467860 0.000000 0.000000\n0.000000 5.983860 0.000000\n0.000000 1.404377 10.971749\nLi Mn Si O\n8 4 4 16\ndirect\n0.321698 0.043200 0.832307 Li\n0.178302 0.043200 0.332307 Li\n0.180269 0.226281 0.572755 Li\n0.319731 0.226281 0.072755 Li\n0.680269 0.773719 0.927245 Li\n0.819731 0.773719 0.427245 Li\n0.821698 0.956800 0.667693 Li\n0.678302 0.956800 0.167693 Li\n0.179043 0.574589 0.831957 Mn\n0.679043 0.425411 0.668043 Mn\n0.320957 0.574589 0.331957 Mn\n0.820957 0.425411 0.168043 Mn\n0.817952 0.256668 0.911471 Si\n0.682048 0.256668 0.411471 Si\n0.317952 0.743332 0.588529 Si\n0.182048 0.743332 0.088529 Si\n0.695314 0.090999 0.819769 O\n0.804686 0.090999 0.319769 O\n0.116988 0.237001 0.925218 O\n0.383012 0.237001 0.425218 O\n0.824518 0.239224 0.543305 O\n0.286348 0.477924 0.663230 O\n0.675482 0.239224 0.043305 O\n0.213652 0.477924 0.163230 O\n0.786348 0.522076 0.836770 O\n0.324518 0.760776 0.956695 O\n0.713652 0.522076 0.336770 O\n0.175482 0.760776 0.456695 O\n0.616988 0.762999 0.574782 O\n0.883012 0.762999 0.074782 O\n0.195314 0.909001 0.680231 O\n0.304686 0.909001 0.180231 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9771378730141893,
"density_atomic": 0.08914054894036655,
"volume": 358.98365424479755,
"volume_molar": 6.755781551254195,
"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -237.43604795,
"energy_per_atom": -7.4198764984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -219.77204795,
"band_gap": 2.7851000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9981602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.895000Z",
"spacegroup": 14
},
{
"id": "mp-29384",
"created_at": "2022-09-04T14:41:20.556019Z",
"structure_string": "Rb12 Tl4 Cl24\n1.0\n8.078530 0.000000 0.000000\n0.000000 12.922393 0.000000\n0.000000 4.185165 12.837844\nRb Tl Cl\n12 4 24\ndirect\n0.564054 0.263020 0.183663 Rb\n0.064054 0.236980 0.816337 Rb\n0.435946 0.736980 0.816337 Rb\n0.935946 0.763020 0.183663 Rb\n0.065124 0.115074 0.180324 Rb\n0.565123 0.384926 0.819676 Rb\n0.934876 0.884926 0.819676 Rb\n0.434876 0.615074 0.180324 Rb\n0.040591 0.358819 0.403994 Rb\n0.540591 0.141181 0.596006 Rb\n0.959409 0.641181 0.596006 Rb\n0.459409 0.858819 0.403994 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.000000 0.500000 0.000000 Tl\n0.813572 0.149463 0.371419 Cl\n0.313572 0.350537 0.628581 Cl\n0.186428 0.850537 0.628581 Cl\n0.686428 0.649463 0.371419 Cl\n0.698385 0.006611 0.151161 Cl\n0.198385 0.493389 0.848839 Cl\n0.301615 0.993389 0.848839 Cl\n0.801615 0.506611 0.151161 Cl\n0.001325 0.122278 0.620021 Cl\n0.501325 0.377722 0.379979 Cl\n0.998675 0.877722 0.379979 Cl\n0.498675 0.622278 0.620021 Cl\n0.360236 0.187617 0.999318 Cl\n0.860236 0.312383 0.000682 Cl\n0.639764 0.812383 0.000682 Cl\n0.139764 0.687617 0.999318 Cl\n0.208889 0.394877 0.149517 Cl\n0.708889 0.105123 0.850483 Cl\n0.791111 0.605123 0.850483 Cl\n0.291111 0.894877 0.149517 Cl\n0.226820 0.600879 0.400456 Cl\n0.726820 0.899121 0.599544 Cl\n0.773180 0.399121 0.599544 Cl\n0.273180 0.100879 0.400456 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"Cl"
],
"chemical_system": "Cl-Rb-Tl",
"density": 3.337969304373052,
"density_atomic": 0.029846445036598154,
"volume": 1340.1931101325938,
"volume_molar": 20.177078887001652,
"formula_full": "Rb12 Tl4 Cl24",
"formula_reduced": "Rb3TlCl6",
"formula_anonymous": "AB3C6",
"energy": -139.8861976,
"energy_per_atom": -3.49715494,
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"band_gap": 2.0482,
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"is_magnetic": false,
"total_magnetization": 1.47e-05,
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"updated_at": "2021-11-28T01:35:19.019000Z",
"spacegroup": 14
},
{
"id": "mp-24355",
"created_at": "2022-09-04T14:41:15.908845Z",
"structure_string": "K16 Be16 H96 N48\n1.0\n11.297114 0.000000 0.000000\n0.000000 13.093196 0.000000\n0.000000 0.000000 13.287033\nK Be H N\n16 16 96 48\ndirect\n0.162533 0.461321 0.700896 K\n0.662533 0.538679 0.799104 K\n0.337467 0.961321 0.299104 K\n0.837467 0.038679 0.200896 K\n0.837467 0.538679 0.299104 K\n0.337467 0.461321 0.200896 K\n0.662533 0.038679 0.700896 K\n0.162533 0.961321 0.799104 K\n0.944149 0.341782 0.479943 K\n0.444149 0.658218 0.020057 K\n0.555851 0.841782 0.520057 K\n0.055851 0.158218 0.979943 K\n0.055851 0.658218 0.520057 K\n0.555851 0.341782 0.979943 K\n0.444149 0.158218 0.479943 K\n0.944149 0.841782 0.020057 K\n0.205067 0.449766 0.443438 Be\n0.794933 0.050234 0.943438 Be\n0.294933 0.949766 0.556562 Be\n0.294933 0.449766 0.943438 Be\n0.794933 0.550234 0.556562 Be\n0.205067 0.949766 0.056562 Be\n0.705067 0.050234 0.443438 Be\n0.969815 0.758860 0.253610 Be\n0.469815 0.241140 0.246390 Be\n0.530185 0.258860 0.746390 Be\n0.030185 0.741140 0.753610 Be\n0.030185 0.241140 0.746390 Be\n0.530185 0.758860 0.753610 Be\n0.469815 0.741140 0.253610 Be\n0.969815 0.258860 0.246390 Be\n0.705067 0.550234 0.056562 Be\n0.155265 0.277291 0.178592 H\n0.655265 0.722709 0.321408 H\n0.344735 0.777291 0.821408 H\n0.844735 0.222709 0.678592 H\n0.844735 0.722709 0.821408 H\n0.344735 0.277291 0.678592 H\n0.655265 0.222709 0.178592 H\n0.155265 0.777291 0.321408 H\n0.059008 0.352650 0.121733 H\n0.559008 0.647350 0.378267 H\n0.440992 0.852650 0.878267 H\n0.940992 0.147350 0.621733 H\n0.940992 0.647350 0.878267 H\n0.440992 0.352650 0.621733 H\n0.559008 0.147350 0.121733 H\n0.059008 0.852650 0.378267 H\n0.808204 0.351869 0.190251 H\n0.308204 0.648131 0.309749 H\n0.691796 0.851869 0.809749 H\n0.191796 0.148131 0.690251 H\n0.191796 0.648131 0.809749 H\n0.691796 0.351869 0.690251 H\n0.308204 0.148131 0.190251 H\n0.808204 0.851869 0.309749 H\n0.777018 0.290336 0.294832 H\n0.277018 0.709664 0.205168 H\n0.722982 0.790336 0.705168 H\n0.222982 0.209664 0.794832 H\n0.222982 0.709664 0.705168 H\n0.722982 0.290336 0.794832 H\n0.277018 0.209664 0.294832 H\n0.777018 0.790336 0.205168 H\n0.933039 0.146865 0.380865 H\n0.433039 0.853135 0.119135 H\n0.566961 0.646865 0.619135 H\n0.066961 0.353135 0.880865 H\n0.066961 0.853135 0.619135 H\n0.566961 0.146865 0.880865 H\n0.433039 0.353135 0.380865 H\n0.933039 0.646865 0.119135 H\n0.071282 0.134790 0.342150 H\n0.571282 0.865210 0.157850 H\n0.428718 0.634790 0.657850 H\n0.853458 0.993096 0.545136 H\n0.928718 0.365210 0.842150 H\n0.428718 0.134790 0.842150 H\n0.571282 0.365210 0.342150 H\n0.071282 0.634790 0.157850 H\n0.612292 0.943200 0.324388 H\n0.112292 0.056800 0.175612 H\n0.887708 0.443200 0.675612 H\n0.387708 0.556800 0.824388 H\n0.387708 0.056800 0.675612 H\n0.887708 0.943200 0.824388 H\n0.112292 0.556800 0.324388 H\n0.612292 0.443200 0.175612 H\n0.582844 0.064426 0.304794 H\n0.082844 0.935574 0.195206 H\n0.917156 0.564426 0.695206 H\n0.417156 0.435574 0.804794 H\n0.417156 0.935574 0.695206 H\n0.917156 0.064426 0.804794 H\n0.082844 0.435574 0.304794 H\n0.582844 0.564426 0.195206 H\n0.668413 0.226292 0.438539 H\n0.168413 0.773708 0.061461 H\n0.831587 0.726292 0.561461 H\n0.331587 0.273708 0.938539 H\n0.331587 0.773708 0.561461 H\n0.831587 0.226292 0.938539 H\n0.168413 0.273708 0.438539 H\n0.668413 0.726292 0.061461 H\n0.756109 0.197208 0.533754 H\n0.256109 0.802792 0.966246 H\n0.743891 0.697208 0.466246 H\n0.243891 0.302792 0.033754 H\n0.243891 0.802792 0.466246 H\n0.743891 0.197208 0.033754 H\n0.256109 0.302792 0.533754 H\n0.756109 0.697208 0.966246 H\n0.802843 0.398765 0.020334 H\n0.302843 0.601235 0.479666 H\n0.697157 0.898765 0.979666 H\n0.197157 0.101235 0.520334 H\n0.197157 0.601235 0.979666 H\n0.697157 0.398765 0.520334 H\n0.302843 0.101235 0.020334 H\n0.802843 0.898765 0.479666 H\n0.853458 0.493096 0.954864 H\n0.353458 0.506904 0.545136 H\n0.646542 0.993096 0.045136 H\n0.146542 0.006904 0.454864 H\n0.146542 0.506904 0.045136 H\n0.646542 0.493096 0.454864 H\n0.353458 0.006904 0.954864 H\n0.928718 0.865210 0.657850 H\n0.278988 0.532417 0.509539 N\n0.493256 0.828777 0.171137 N\n0.506744 0.671223 0.671137 N\n0.006744 0.328777 0.828863 N\n0.006744 0.828777 0.671137 N\n0.506744 0.171223 0.828863 N\n0.493256 0.328777 0.328863 N\n0.993256 0.671223 0.171137 N\n0.612592 0.013528 0.357509 N\n0.112592 0.986472 0.142491 N\n0.887408 0.513528 0.642491 N\n0.387408 0.486472 0.857509 N\n0.387408 0.986472 0.642491 N\n0.887408 0.013528 0.857509 N\n0.112592 0.486472 0.357509 N\n0.612592 0.513528 0.142491 N\n0.704485 0.167395 0.478303 N\n0.204485 0.832605 0.021697 N\n0.795515 0.667395 0.521697 N\n0.295515 0.332605 0.978303 N\n0.295515 0.832605 0.521697 N\n0.795515 0.167395 0.978303 N\n0.204485 0.332605 0.478303 N\n0.704485 0.667395 0.021697 N\n0.844733 0.818656 0.247664 N\n0.278988 0.032417 0.990461 N\n0.721012 0.467583 0.490461 N\n0.221012 0.532417 0.009539 N\n0.221012 0.032417 0.490461 N\n0.721012 0.967583 0.009539 N\n0.993256 0.171223 0.328863 N\n0.778988 0.467583 0.990461 N\n0.344733 0.181344 0.252336 N\n0.655267 0.318656 0.752336 N\n0.155267 0.681344 0.747664 N\n0.155267 0.181344 0.752336 N\n0.655267 0.818656 0.747664 N\n0.344733 0.681344 0.247664 N\n0.844733 0.318656 0.252336 N\n0.067757 0.786363 0.338552 N\n0.567757 0.213637 0.161448 N\n0.432243 0.286363 0.661448 N\n0.932243 0.713637 0.838552 N\n0.932243 0.213637 0.661448 N\n0.432243 0.786363 0.838552 N\n0.567757 0.713637 0.338552 N\n0.067757 0.286363 0.161448 N\n0.778988 0.967583 0.509539 N\n",
"nsites": 176,
"nelements": 4,
"elements": [
"K",
"Be",
"H",
"N"
],
"chemical_system": "Be-H-K-N",
"density": 1.300183440051307,
"density_atomic": 0.08955121318178888,
"volume": 1965.3558421673213,
"volume_molar": 6.724800866488609,
"formula_full": "K16 Be16 H96 N48",
"formula_reduced": "KBe(H2N)3",
"formula_anonymous": "ABC3D6",
"energy": -909.17508345,
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"updated_at": "2021-11-28T01:35:15.009000Z",
"spacegroup": 61
},
{
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"id": "mp-1248957",
"created_at": "2022-09-04T14:41:20.590332Z",
"structure_string": "Si32 O64\n1.0\n13.987502 -0.000002 -2.366729\n-0.000003 18.607185 -0.000003\n-0.021490 -0.000001 7.527563\nSi O\n32 64\ndirect\n0.407598 0.843153 0.053083 Si\n0.907596 0.343153 0.053084 Si\n0.609476 0.843166 0.935508 Si\n0.109474 0.343166 0.935515 Si\n0.609476 0.156834 0.935507 Si\n0.109474 0.656834 0.935515 Si\n0.407598 0.156847 0.053083 Si\n0.907596 0.656847 0.053084 Si\n0.400641 0.752755 0.416323 Si\n0.900642 0.252756 0.416325 Si\n0.616437 0.752773 0.572291 Si\n0.116438 0.252772 0.572299 Si\n0.616437 0.247227 0.572291 Si\n0.116438 0.747228 0.572300 Si\n0.400641 0.247245 0.416323 Si\n0.900642 0.747244 0.416325 Si\n0.293128 0.845464 0.672867 Si\n0.793125 0.345464 0.672865 Si\n0.723944 0.845466 0.315710 Si\n0.223943 0.345467 0.315720 Si\n0.723944 0.154534 0.315710 Si\n0.223943 0.654533 0.315720 Si\n0.293128 0.154536 0.672867 Si\n0.793125 0.654536 0.672865 Si\n0.657118 0.000000 0.400124 Si\n0.157111 0.500000 0.400135 Si\n0.359942 -0.000000 0.588432 Si\n0.859937 0.500000 0.588439 Si\n0.582811 -0.000000 0.772671 Si\n0.082799 0.500000 0.772688 Si\n0.434243 -0.000000 0.215851 Si\n0.934242 0.500000 0.215851 Si\n0.645732 0.000000 0.611269 O\n0.145709 0.500000 0.611270 O\n0.371346 1.000000 0.377302 O\n0.871354 0.500000 0.377317 O\n0.718110 0.931024 0.352695 O\n0.218107 0.431024 0.352718 O\n0.298970 0.931021 0.635898 O\n0.798960 0.431021 0.635891 O\n0.298971 0.068979 0.635898 O\n0.798960 0.568979 0.635891 O\n0.718110 0.068976 0.352696 O\n0.218107 0.568976 0.352718 O\n0.549278 1.000000 0.284629 O\n0.049277 0.500000 0.284611 O\n0.467786 0.000000 0.703901 O\n0.967772 0.500000 0.703938 O\n0.610630 0.071136 0.894150 O\n0.110624 0.571136 0.894163 O\n0.406399 0.071151 0.094463 O\n0.906393 0.571151 0.094464 O\n0.406399 0.928849 0.094463 O\n0.906393 0.428849 0.094464 O\n0.610630 0.928863 0.894150 O\n0.110624 0.428864 0.894163 O\n0.332171 0.682229 0.388037 O\n0.832171 0.182231 0.388035 O\n0.684889 0.682236 0.600600 O\n0.184890 0.182235 0.600607 O\n0.684889 0.317763 0.600599 O\n0.184890 0.817765 0.600607 O\n0.332171 0.317771 0.388036 O\n0.832171 0.817770 0.388035 O\n0.392948 0.796114 0.227282 O\n0.892947 0.296115 0.227284 O\n0.624177 0.796137 0.761327 O\n0.124179 0.296137 0.761334 O\n0.624178 0.203863 0.761327 O\n0.124180 0.703863 0.761334 O\n0.392949 0.203886 0.227282 O\n0.892947 0.703885 0.227284 O\n0.369283 0.806135 0.566448 O\n0.869284 0.306137 0.566451 O\n0.647756 0.806137 0.422076 O\n0.147757 0.306134 0.422082 O\n0.647756 0.193863 0.422075 O\n0.147756 0.693866 0.422081 O\n0.369282 0.193865 0.566447 O\n0.869283 0.693864 0.566450 O\n0.508535 0.725660 0.494356 O\n0.008535 0.225660 0.494363 O\n0.508535 0.274340 0.494358 O\n0.008534 0.774340 0.494364 O\n0.320263 0.827354 0.887334 O\n0.820262 0.327354 0.887332 O\n0.696822 0.827369 0.101240 O\n0.196821 0.327372 0.101248 O\n0.696822 0.172631 0.101239 O\n0.196821 0.672628 0.101248 O\n0.320263 0.172646 0.887334 O\n0.820262 0.672646 0.887332 O\n0.508535 0.820257 0.994277 O\n0.008533 0.320254 0.994282 O\n0.508535 0.179743 0.994276 O\n0.008533 0.679746 0.994282 O\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.630401932196125,
"density_atomic": 0.04902367141393397,
"volume": 1958.2376682770025,
"volume_molar": 12.284148833227393,
"formula_full": "Si32 O64",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -802.3998171399999,
"energy_per_atom": -8.358331428541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.43181714,
"band_gap": 5.7498000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.830000Z",
"spacegroup": 12
}
]
}