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{
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{
"id": "mp-777750",
"created_at": "2022-09-04T14:42:02.056489Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.009389 0.000000 0.000000\n-0.030760 -8.671903 0.000000\n1.644866 2.788610 19.196694\nLi Mn Cr O\n32 13 3 48\ndirect\n0.994338 0.169311 0.250103 Li\n0.878461 0.374218 0.374712 Li\n0.749457 0.249702 0.000200 Li\n0.742158 0.920248 0.000560 Li\n0.992313 0.168843 0.749126 Li\n0.757306 0.581968 0.499653 Li\n0.875915 0.375790 0.875307 Li\n0.746632 0.248661 0.499967 Li\n0.744229 0.918898 0.499922 Li\n0.624890 0.125085 0.125037 Li\n0.756166 0.580497 0.999891 Li\n0.505682 0.330788 0.249975 Li\n0.624630 0.125416 0.624995 Li\n0.500358 0.999922 0.249933 Li\n0.491608 0.668877 0.249247 Li\n0.508966 0.330829 0.750468 Li\n0.375975 0.875076 0.375304 Li\n0.498217 0.999650 0.749779 Li\n0.249277 0.749533 0.000169 Li\n0.495177 0.669496 0.750306 Li\n0.243534 0.419043 0.000126 Li\n0.378032 0.874628 0.874752 Li\n0.256458 0.080636 0.499756 Li\n0.250384 0.749858 0.499812 Li\n0.124740 0.625009 0.124988 Li\n0.243667 0.419628 0.500340 Li\n0.006876 0.831237 0.250390 Li\n0.258623 0.081398 0.000134 Li\n0.124978 0.626895 0.625003 Li\n0.000054 0.499691 0.250010 Li\n0.005873 0.831257 0.750165 Li\n0.998384 0.499644 0.750285 Li\n0.876672 0.709967 0.375729 Mn\n0.874814 0.041380 0.375011 Mn\n0.872054 0.707637 0.874311 Mn\n0.626013 0.791349 0.125061 Mn\n0.624330 0.458569 0.125132 Mn\n0.626084 0.791434 0.624960 Mn\n0.623720 0.458965 0.624813 Mn\n0.372255 0.207325 0.374234 Mn\n0.374912 0.541553 0.875180 Mn\n0.376526 0.210130 0.875923 Mn\n0.124233 0.958504 0.125056 Mn\n0.125860 0.291502 0.125103 Mn\n0.123962 0.958015 0.625005 Mn\n0.882029 0.041449 0.874927 Cr\n0.382500 0.541003 0.374713 Cr\n0.124913 0.294529 0.625031 Cr\n0.963697 0.106783 0.068855 O\n0.928042 0.785117 0.068963 O\n0.927229 0.427697 0.068053 O\n0.966857 0.106299 0.568821 O\n0.821951 0.964809 0.181010 O\n0.822526 0.322299 0.182013 O\n0.928112 0.784511 0.569070 O\n0.927152 0.425868 0.567854 O\n0.786514 0.643193 0.181094 O\n0.713165 0.857326 0.318982 O\n0.821675 0.964815 0.680997 O\n0.817612 0.323674 0.682768 O\n0.677782 0.536988 0.318794 O\n0.676957 0.178006 0.317955 O\n0.788052 0.643093 0.680908 O\n0.711662 0.853383 0.818065 O\n0.463446 0.606826 0.068927 O\n0.576388 0.717763 0.431695 O\n0.572615 0.072046 0.431890 O\n0.677677 0.533911 0.818993 O\n0.676435 0.175209 0.818080 O\n0.427148 0.927523 0.067897 O\n0.428290 0.285327 0.069156 O\n0.530505 0.393461 0.430922 O\n0.462550 0.606979 0.568821 O\n0.570792 0.714940 0.930935 O\n0.569759 0.073138 0.932508 O\n0.322812 0.822226 0.182076 O\n0.321990 0.464963 0.181148 O\n0.427429 0.927652 0.568098 O\n0.434212 0.286171 0.568272 O\n0.538414 0.394117 0.931246 O\n0.286697 0.142840 0.180947 O\n0.210919 0.352597 0.317826 O\n0.322574 0.821478 0.681952 O\n0.322040 0.462654 0.680966 O\n0.175876 0.676026 0.317889 O\n0.177639 0.033787 0.318888 O\n0.284254 0.142215 0.681099 O\n0.213320 0.357225 0.818970 O\n0.070307 0.573123 0.432446 O\n0.070826 0.215021 0.430942 O\n0.177016 0.677856 0.817980 O\n0.178698 0.036897 0.819002 O\n0.038612 0.894078 0.431126 O\n0.072681 0.572268 0.932024 O\n0.075518 0.216955 0.931500 O\n0.029338 0.893823 0.930973 O\n",
"nsites": 96,
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"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.7042352011750292,
"density_atomic": 0.11511863242638558,
"volume": 833.9223458147725,
"volume_molar": 5.231247655631205,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.82187961,
"energy_per_atom": -6.8523112459375,
"energy_above_hull": null,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.058000Z",
"spacegroup": 1
},
{
"id": "mp-778090",
"created_at": "2022-09-04T14:45:23.074919Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n4.332619 2.511357 0.000000\n-4.332619 2.511357 0.000000\n0.000000 1.402232 38.323378\nLi Mn Cr O\n32 11 5 48\ndirect\n0.915189 0.466336 0.937423 Li\n0.997901 0.875252 0.687352 Li\n0.939753 0.811767 0.875013 Li\n0.875674 0.749913 0.062464 Li\n0.809899 0.685012 0.249989 Li\n0.751259 0.624284 0.437471 Li\n0.687358 0.562534 0.624999 Li\n0.965704 0.164369 0.812537 Li\n0.621936 0.498002 0.812628 Li\n0.835631 0.034296 0.187463 Li\n0.713962 0.914062 0.562429 Li\n0.562650 0.437350 0.000000 Li\n0.501998 0.378064 0.187372 Li\n0.584003 0.783860 0.937661 Li\n0.464292 0.660860 0.312531 Li\n0.785890 0.337247 0.312691 Li\n0.662753 0.214110 0.687309 Li\n0.339140 0.535708 0.687469 Li\n0.216140 0.415997 0.062339 Li\n0.533664 0.084811 0.062577 Li\n0.413629 0.964533 0.437333 Li\n0.437466 0.312642 0.375001 Li\n0.286688 0.837752 0.812757 Li\n0.162248 0.713312 0.187243 Li\n0.375716 0.248741 0.562529 Li\n0.035467 0.586371 0.562667 Li\n0.314988 0.190101 0.750011 Li\n0.250087 0.124326 0.937536 Li\n0.188233 0.060247 0.124987 Li\n0.124748 0.002099 0.312648 Li\n0.063229 0.936771 0.500000 Li\n0.085938 0.286038 0.437571 Li\n0.895379 0.104621 0.000000 Mn\n0.770466 0.979432 0.375015 Mn\n0.646183 0.854850 0.750036 Mn\n0.520099 0.729220 0.124946 Mn\n0.729138 0.270862 0.500000 Mn\n0.270780 0.479901 0.875054 Mn\n0.354568 0.895217 0.625044 Mn\n0.229510 0.770490 0.000000 Mn\n0.104783 0.645432 0.374956 Mn\n0.145150 0.353817 0.249964 Mn\n0.020568 0.229534 0.624985 Mn\n0.984696 0.523193 0.750033 Cr\n0.856630 0.391157 0.124924 Cr\n0.394015 0.605985 0.500000 Cr\n0.608843 0.143370 0.875076 Cr\n0.476807 0.015304 0.249967 Cr\n0.911276 0.429058 0.028064 O\n0.951730 0.468212 0.846759 O\n0.928975 0.804063 0.971532 O\n0.804467 0.679237 0.346519 O\n0.943216 0.817012 0.778528 O\n0.819849 0.696386 0.153509 O\n0.699018 0.570498 0.528736 O\n0.675822 0.554863 0.721245 O\n0.556222 0.430931 0.096443 O\n0.927976 0.162830 0.903028 O\n0.569069 0.443778 0.903557 O\n0.803235 0.039193 0.277943 O\n0.679126 0.911335 0.652979 O\n0.960807 0.196765 0.722057 O\n0.837170 0.072024 0.096972 O\n0.716073 0.949224 0.471796 O\n0.786026 0.304022 0.402982 O\n0.824177 0.340625 0.221739 O\n0.695978 0.213974 0.597018 O\n0.554094 0.786334 0.027987 O\n0.428909 0.661164 0.403039 O\n0.586424 0.822601 0.847141 O\n0.462418 0.691847 0.221765 O\n0.338836 0.571091 0.596961 O\n0.659375 0.175823 0.778261 O\n0.531788 0.048270 0.153241 O\n0.413691 0.929106 0.528063 O\n0.570942 0.088724 0.971936 O\n0.446142 0.963219 0.346979 O\n0.308153 0.537582 0.778235 O\n0.177399 0.413576 0.152859 O\n0.213666 0.445906 0.972013 O\n0.281151 0.797751 0.903410 O\n0.162107 0.678693 0.277980 O\n0.036781 0.553858 0.653021 O\n0.321307 0.837893 0.722020 O\n0.202249 0.718849 0.096590 O\n0.429502 0.300982 0.471264 O\n0.070894 0.586309 0.471937 O\n0.445137 0.324178 0.278755 O\n0.320763 0.195533 0.653481 O\n0.303614 0.180151 0.846491 O\n0.182988 0.056784 0.221472 O\n0.054249 0.928990 0.596539 O\n0.195937 0.071025 0.028468 O\n0.071010 0.945751 0.403461 O\n0.050776 0.283927 0.528204 O\n0.088665 0.320874 0.347021 O\n",
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"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
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"density": 3.6922883832180244,
"density_atomic": 0.11511144369469335,
"volume": 833.9744244248898,
"volume_molar": 5.231574348048612,
"formula_full": "Li32 Mn11 Cr5 O48",
"formula_reduced": "Li32Mn11Cr5O48",
"formula_anonymous": "A5B11C32D48",
"energy": -659.3813567,
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"updated_at": "2021-11-28T01:36:59.839000Z",
"spacegroup": 5
},
{
"id": "mp-761172",
"created_at": "2022-09-04T14:45:57.848939Z",
"structure_string": "Li6 Ti2 Co6 O16\n1.0\n2.865891 -4.963869 0.000000\n2.865891 4.963869 0.000000\n0.000000 0.000000 9.160504\nLi Ti Co O\n6 2 6 16\ndirect\n0.171711 0.828289 0.055955 Li\n0.656578 0.828289 0.055955 Li\n0.171711 0.343422 0.055955 Li\n0.828289 0.656578 0.555955 Li\n0.343422 0.171711 0.555955 Li\n0.828289 0.171711 0.555955 Li\n0.333333 0.666667 0.497754 Ti\n0.666667 0.333333 0.997754 Ti\n0.168910 0.831090 0.784021 Co\n0.662180 0.831090 0.784021 Co\n0.168910 0.337820 0.784021 Co\n0.831090 0.662180 0.284021 Co\n0.337820 0.168910 0.284021 Co\n0.831090 0.168910 0.284021 Co\n0.162539 0.837461 0.404982 O\n0.481408 0.962816 0.661027 O\n0.674922 0.837461 0.404982 O\n0.037184 0.518592 0.661027 O\n0.333333 0.666667 0.893665 O\n0.481408 0.518592 0.661027 O\n0.837461 0.674922 0.904982 O\n0.162539 0.325078 0.404982 O\n0.518592 0.481408 0.161027 O\n0.962816 0.481408 0.161027 O\n0.000000 0.000000 0.180536 O\n0.666667 0.333333 0.393665 O\n0.325078 0.162539 0.904982 O\n0.518592 0.037184 0.161027 O\n0.837461 0.162539 0.904982 O\n0.000000 0.000000 0.680536 O\n",
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"elements": [
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],
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"density": 4.759076246066779,
"density_atomic": 0.11510439595802047,
"volume": 260.63296497330344,
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"formula_full": "Li6 Ti2 Co6 O16",
"formula_reduced": "Li3TiCo3O8",
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"updated_at": "2021-11-28T01:37:09.140000Z",
"spacegroup": 186
},
{
"id": "mp-23734",
"created_at": "2022-09-04T14:44:25.312261Z",
"structure_string": "Mg8 P8 H56 O56\n1.0\n10.030474 0.000000 0.000000\n0.000000 10.368390 0.000000\n0.000000 0.000000 10.692901\nMg P H O\n8 8 56 56\ndirect\n0.586889 0.297547 0.254540 Mg\n0.086889 0.202453 0.745460 Mg\n0.413111 0.797547 0.245460 Mg\n0.913111 0.702453 0.754540 Mg\n0.413111 0.702453 0.745460 Mg\n0.913111 0.797547 0.254540 Mg\n0.586889 0.202453 0.754540 Mg\n0.086889 0.297547 0.245460 Mg\n0.655689 0.991848 0.369414 P\n0.155689 0.508152 0.630586 P\n0.344311 0.491848 0.130586 P\n0.844311 0.008152 0.869414 P\n0.344311 0.008152 0.630586 P\n0.844311 0.491848 0.369414 P\n0.655689 0.508152 0.869414 P\n0.155689 0.991848 0.130586 P\n0.600164 0.994661 0.574059 H\n0.100164 0.505339 0.425941 H\n0.399836 0.494661 0.925941 H\n0.899836 0.005339 0.074059 H\n0.399836 0.005339 0.425941 H\n0.899836 0.494661 0.574059 H\n0.600164 0.505339 0.074059 H\n0.100164 0.994661 0.925941 H\n0.480486 0.345083 0.498805 H\n0.980486 0.154917 0.501195 H\n0.519514 0.845083 0.001195 H\n0.019514 0.654917 0.998805 H\n0.519514 0.654917 0.501195 H\n0.019514 0.845083 0.498805 H\n0.480486 0.154917 0.998805 H\n0.980486 0.345083 0.001195 H\n0.368583 0.327537 0.397618 H\n0.868583 0.172463 0.602382 H\n0.631417 0.827537 0.102382 H\n0.131417 0.672463 0.897618 H\n0.631417 0.672463 0.602382 H\n0.131417 0.827537 0.397618 H\n0.368583 0.172463 0.897618 H\n0.868583 0.327537 0.102382 H\n0.737580 0.167206 0.067801 H\n0.237580 0.332794 0.932199 H\n0.262420 0.667206 0.432199 H\n0.762420 0.832794 0.567801 H\n0.262420 0.832794 0.932199 H\n0.762420 0.667206 0.067801 H\n0.737580 0.332794 0.567801 H\n0.237580 0.167206 0.432199 H\n0.682584 0.293915 0.004566 H\n0.182584 0.206085 0.995434 H\n0.317416 0.793915 0.495434 H\n0.817416 0.706085 0.504566 H\n0.317416 0.706085 0.995434 H\n0.817416 0.793915 0.004566 H\n0.682584 0.206085 0.504566 H\n0.182584 0.293915 0.495434 H\n0.462649 0.078216 0.219262 H\n0.962649 0.421784 0.780738 H\n0.537351 0.578216 0.280738 H\n0.037351 0.921784 0.719262 H\n0.537351 0.921784 0.780738 H\n0.037351 0.578216 0.219262 H\n0.462649 0.421784 0.719262 H\n0.962649 0.078216 0.280738 H\n0.347416 0.169536 0.173620 H\n0.847417 0.330464 0.826380 H\n0.652583 0.669536 0.326380 H\n0.152584 0.830464 0.673620 H\n0.652583 0.830464 0.826380 H\n0.152584 0.669536 0.173620 H\n0.347416 0.330464 0.673620 H\n0.847417 0.169536 0.326380 H\n0.465111 0.344740 0.407855 O\n0.965111 0.155260 0.592145 O\n0.534889 0.844740 0.092145 O\n0.034889 0.655260 0.907855 O\n0.534889 0.655260 0.592145 O\n0.034889 0.844740 0.407855 O\n0.465111 0.155260 0.907855 O\n0.965111 0.344740 0.092145 O\n0.701333 0.254395 0.087743 O\n0.201333 0.245605 0.912257 O\n0.298667 0.754395 0.412257 O\n0.798667 0.745605 0.587743 O\n0.298667 0.745605 0.912257 O\n0.798667 0.754395 0.087743 O\n0.701333 0.245605 0.587743 O\n0.201333 0.254395 0.412257 O\n0.446444 0.163248 0.179246 O\n0.946444 0.336752 0.820754 O\n0.553556 0.663248 0.320754 O\n0.053556 0.836752 0.679246 O\n0.553556 0.836752 0.820754 O\n0.053556 0.663248 0.179246 O\n0.446444 0.336752 0.679246 O\n0.946444 0.163248 0.320754 O\n0.674742 0.962862 0.516318 O\n0.174742 0.537138 0.483682 O\n0.325258 0.462862 0.983682 O\n0.825258 0.037138 0.016318 O\n0.325258 0.037138 0.483682 O\n0.825258 0.462862 0.516318 O\n0.674742 0.537138 0.016318 O\n0.174742 0.962862 0.983682 O\n0.674647 0.139525 0.351579 O\n0.174647 0.360475 0.648421 O\n0.325353 0.639525 0.148421 O\n0.825353 0.860475 0.851579 O\n0.325353 0.860475 0.648421 O\n0.825353 0.639525 0.351579 O\n0.674647 0.360475 0.851579 O\n0.174647 0.139525 0.148421 O\n0.509689 0.954848 0.334874 O\n0.009689 0.545152 0.665126 O\n0.490311 0.454848 0.165126 O\n0.990311 0.045152 0.834874 O\n0.490311 0.045152 0.665126 O\n0.990311 0.454848 0.334874 O\n0.509689 0.545152 0.834874 O\n0.009689 0.954848 0.165126 O\n0.759701 0.911983 0.303978 O\n0.259701 0.588017 0.696022 O\n0.240299 0.411983 0.196022 O\n0.740299 0.088017 0.803978 O\n0.240299 0.088017 0.696022 O\n0.740299 0.411983 0.303978 O\n0.759701 0.588017 0.803978 O\n0.259701 0.911983 0.196022 O\n",
"nsites": 128,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.082491518883327,
"density_atomic": 0.11510167472982853,
"volume": 1112.0602745394187,
"volume_molar": 5.2320183647504885,
"formula_full": "Mg8 P8 H56 O56",
"formula_reduced": "MgP(HO)7",
"formula_anonymous": "ABC7D7",
"energy": -761.42585119,
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"updated_at": "2021-11-28T01:36:34.071000Z",
"spacegroup": 61
},
{
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"energy_uncorrected": -449.16969555,
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"updated_at": "2021-11-28T01:36:43.412000Z",
"spacegroup": 1
},
{
"id": "mp-1174038",
"created_at": "2022-09-04T14:44:20.957161Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n-4.965520 0.000000 0.000000\n0.809376 5.018840 0.000000\n-0.006112 -1.722887 -5.581053\nLi Mn Co O\n5 1 2 8\ndirect\n0.255513 0.504998 0.373397 Li\n0.742512 0.492519 0.619175 Li\n0.257219 0.505705 0.879056 Li\n0.744852 0.497050 0.129159 Li\n0.499808 0.999933 0.251356 Li\n0.000358 0.000896 0.000846 Mn\n0.000522 0.999955 0.489260 Co\n0.500047 0.999287 0.753803 Co\n0.367669 0.215924 0.578556 O\n0.857105 0.222460 0.816158 O\n0.363224 0.219916 0.036826 O\n0.895167 0.236754 0.295966 O\n0.105258 0.766001 0.175724 O\n0.630599 0.779106 0.468098 O\n0.141145 0.775653 0.705610 O\n0.639002 0.783842 0.927010 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.005561359506204,
"density_atomic": 0.1150365238350851,
"volume": 139.0862611855118,
"volume_molar": 5.234981516507977,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
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"energy_per_atom": -6.362204460625,
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"updated_at": "2021-11-28T01:36:33.458000Z",
"spacegroup": 1
},
{
"id": "mp-9515",
"created_at": "2022-09-04T14:41:13.649792Z",
"structure_string": "Al4 Si2 O10\n1.0\n2.359029 4.748386 0.000000\n-2.359029 4.748386 0.000000\n0.000000 2.516320 6.209357\nAl Si O\n4 2 10\ndirect\n0.877094 0.856337 0.727054 Al\n0.143663 0.122906 0.772946 Al\n0.856337 0.877094 0.227054 Al\n0.122906 0.143663 0.272946 Al\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.311476 0.688524 0.250000 O\n0.688524 0.311476 0.750000 O\n0.906948 0.255660 0.047778 O\n0.744340 0.093052 0.452222 O\n0.093052 0.744340 0.952222 O\n0.255660 0.906948 0.547778 O\n0.537652 0.823166 0.854012 O\n0.176834 0.462348 0.645988 O\n0.462348 0.176834 0.145988 O\n0.823166 0.537652 0.354012 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.868658137946834,
"density_atomic": 0.11501753652101027,
"volume": 139.10922181051302,
"volume_molar": 5.235845717231071,
"formula_full": "Al4 Si2 O10",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy": -127.71225194,
"energy_per_atom": -7.98201574625,
"energy_above_hull": null,
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"energy_uncorrected": -120.84225194,
"band_gap": 5.389900000000001,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.279000Z",
"spacegroup": 15
}
]
}