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{
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{
"id": "mp-1196696",
"created_at": "2022-09-04T14:40:36.771635Z",
"structure_string": "Na28 U4 H16 S16 Cl4 O80\n1.0\n0.000276 -5.445248 -0.000155\n10.384094 -2.723227 -2.740815\n10.446955 -2.722230 32.409533\nNa U H S Cl O\n28 4 16 16 4 80\ndirect\n0.000000 -0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.868917 0.750004 0.250000 Na\n0.131083 0.249996 0.750000 Na\n0.628291 0.327930 0.160995 Na\n0.117229 0.172069 0.339011 Na\n0.371709 0.672070 0.839005 Na\n0.882771 0.827931 0.660989 Na\n0.096042 0.381661 0.255519 Na\n0.733206 0.118349 0.244487 Na\n0.903958 0.618339 0.744481 Na\n0.266794 0.881651 0.755513 Na\n0.609392 0.753267 0.004340 Na\n0.366918 0.746754 0.495654 Na\n0.390608 0.246733 0.995660 Na\n0.633082 0.253246 0.504346 Na\n0.048989 0.306914 0.080857 Na\n0.436870 0.193060 0.419125 Na\n0.951011 0.693086 0.919143 Na\n0.563130 0.806940 0.580875 Na\n0.988082 0.789513 0.078303 Na\n0.855875 0.710507 0.421679 Na\n0.011918 0.210487 0.921697 Na\n0.144125 0.289493 0.578321 Na\n0.034614 0.537975 0.157803 Na\n0.730382 0.962035 0.342203 Na\n0.965386 0.462025 0.842197 Na\n0.269618 0.037965 0.657797 Na\n0.369545 0.872005 0.166741 U\n0.408533 0.627997 0.333249 U\n0.630455 0.127995 0.833259 U\n0.591467 0.372003 0.666751 U\n0.874152 0.110719 0.120209 H\n0.105062 0.389282 0.379792 H\n0.125848 0.889281 0.879791 H\n0.894938 0.610718 0.620208 H\n0.191394 0.511525 0.030613 H\n0.733498 0.988502 0.469386 H\n0.808606 0.488475 0.969387 H\n0.266502 0.011498 0.530614 H\n0.445486 0.431886 0.045270 H\n0.922657 0.068106 0.454733 H\n0.554514 0.568114 0.954730 H\n0.077343 0.931894 0.545267 H\n0.646911 0.168349 0.093650 H\n0.908918 0.331647 0.406353 H\n0.353089 0.831651 0.906350 H\n0.091082 0.668353 0.593647 H\n0.429662 0.573438 0.225250 S\n0.228344 0.926572 0.274719 S\n0.570338 0.426562 0.774750 S\n0.771656 0.073428 0.725281 S\n0.196980 0.208247 0.180043 S\n0.585320 0.291736 0.319938 S\n0.803020 0.791753 0.819957 S\n0.414680 0.708264 0.680062 S\n0.576318 0.609230 0.105634 S\n0.291162 0.890805 0.394356 S\n0.423682 0.390770 0.894366 S\n0.708838 0.109195 0.605644 S\n0.452293 0.990759 0.065370 S\n0.508448 0.509226 0.434633 S\n0.547707 0.009241 0.934630 S\n0.491552 0.490774 0.565367 S\n0.135614 0.717227 0.996099 Cl\n0.848988 0.782792 0.503902 Cl\n0.864386 0.282773 0.003901 Cl\n0.151012 0.217208 0.496098 Cl\n0.703452 0.568966 0.223154 O\n0.495566 0.931022 0.276847 O\n0.296548 0.431034 0.776846 O\n0.504434 0.068978 0.723153 O\n0.281861 0.695822 0.207108 O\n0.184753 0.804163 0.292897 O\n0.718139 0.304178 0.792892 O\n0.815247 0.195837 0.707103 O\n0.371693 0.472071 0.204226 O\n0.047960 0.027952 0.295775 O\n0.628307 0.527929 0.795774 O\n0.952040 0.972048 0.704225 O\n0.319678 0.564057 0.266870 O\n0.150642 0.935935 0.233144 O\n0.680322 0.435943 0.733130 O\n0.849358 0.064065 0.766856 O\n0.432496 0.187635 0.200658 O\n0.820735 0.312351 0.299348 O\n0.567504 0.812365 0.799342 O\n0.179265 0.687649 0.700652 O\n0.195042 0.303590 0.146962 O\n0.645623 0.196389 0.353042 O\n0.804958 0.696410 0.853038 O\n0.354377 0.803611 0.646958 O\n0.969838 0.250894 0.207500 O\n0.428263 0.249113 0.292505 O\n0.030162 0.749106 0.792500 O\n0.571737 0.750887 0.707495 O\n0.178113 0.088228 0.163358 O\n0.429624 0.411786 0.336652 O\n0.821887 0.911772 0.836642 O\n0.570376 0.588214 0.663348 O\n0.730472 0.481911 0.116304 O\n0.328670 0.018069 0.383697 O\n0.269528 0.518089 0.883696 O\n0.671330 0.981931 0.616303 O\n0.667308 0.655591 0.067139 O\n0.390075 0.844387 0.432863 O\n0.332692 0.344409 0.932861 O\n0.609925 0.155613 0.567137 O\n0.302691 0.612434 0.107501 O\n0.022641 0.887576 0.392496 O\n0.697309 0.387566 0.892499 O\n0.977359 0.112424 0.607504 O\n0.626923 0.692721 0.136795 O\n0.456500 0.807273 0.363204 O\n0.373077 0.307279 0.863205 O\n0.543500 0.192727 0.636796 O\n0.224566 0.949479 0.057331 O\n0.231337 0.550529 0.442665 O\n0.775434 0.050521 0.942669 O\n0.768663 0.449471 0.557335 O\n0.670818 0.933769 0.038302 O\n0.642884 0.566203 0.461701 O\n0.329182 0.066231 0.961698 O\n0.357116 0.433797 0.538299 O\n0.405923 0.129039 0.062615 O\n0.597587 0.370979 0.437382 O\n0.594077 0.870961 0.937385 O\n0.402413 0.629021 0.562618 O\n0.530849 0.945877 0.106901 O\n0.583647 0.554119 0.393099 O\n0.469151 0.054123 0.893099 O\n0.416353 0.445881 0.606901 O\n0.096985 0.863027 0.141254 O\n0.101194 0.636997 0.358742 O\n0.903015 0.136973 0.858746 O\n0.898806 0.363003 0.641258 O\n0.648086 0.873470 0.192555 O\n0.714087 0.626509 0.307458 O\n0.351914 0.126530 0.807445 O\n0.285913 0.373491 0.692542 O\n0.772493 0.189635 0.109539 O\n0.071693 0.310379 0.390458 O\n0.227507 0.810365 0.890461 O\n0.928307 0.689621 0.609542 O\n0.276191 0.426155 0.039567 O\n0.741923 0.073855 0.460426 O\n0.723809 0.573845 0.960433 O\n0.258077 0.926145 0.539574 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Na",
"U",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-U",
"density": 2.961869025017091,
"density_atomic": 0.07442976350595307,
"volume": 1988.4518373911346,
"volume_molar": 8.091038418412191,
"formula_full": "Na28 U4 H16 S16 Cl4 O80",
"formula_reduced": "Na7UH4S4ClO20",
"formula_anonymous": "ABC4D4E7F20",
"energy": -926.48782576,
"energy_per_atom": -6.260052876756757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -869.07182576,
"band_gap": 1.8628,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.980000Z",
"spacegroup": 15
},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.058966966251043,
"density_atomic": 0.0790809835905667,
"volume": 1871.4992312975533,
"volume_molar": 7.615156623720043,
"formula_full": "Sr4 Ca28 Mn32 O84",
"formula_reduced": "SrCa7Mn8O21",
"formula_anonymous": "AB7C8D21",
"energy": -1143.73988475,
"energy_per_atom": -7.727972194256758,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1032.65588475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.601000Z",
"spacegroup": 1
},
{
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{
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{
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{
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{
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{
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"nelements": 3,
"elements": [
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"Al",
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],
"chemical_system": "Ag-Al-Mg",
"density": 4.019285179761384,
"density_atomic": 0.05157147205022082,
"volume": 2831.0225439720575,
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"formula_full": "Mg60 Al48 Ag38",
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"updated_at": "2021-11-28T01:35:59.719000Z",
"spacegroup": 200
},
{
"id": "mp-1247609",
"created_at": "2022-09-04T14:48:03.573163Z",
"structure_string": "Ca32 Mn28 Al4 O82\n1.0\n10.927740 -0.001025 -0.198429\n0.002126 15.414254 -0.015243\n-0.192233 -0.009081 10.949759\nCa Mn Al O\n32 28 4 82\ndirect\n0.991129 0.118901 0.528561 Ca\n0.013185 0.116239 0.984386 Ca\n0.008566 0.611481 0.509169 Ca\n0.996795 0.609894 0.015393 Ca\n0.534540 0.130666 0.501054 Ca\n0.531289 0.122192 0.992740 Ca\n0.536209 0.630921 0.474013 Ca\n0.547226 0.631259 0.977928 Ca\n0.505226 0.356400 0.997308 Ca\n0.508759 0.358348 0.484638 Ca\n0.503968 0.890324 0.983617 Ca\n0.487133 0.886931 0.505103 Ca\n0.964496 0.380040 0.002851 Ca\n0.957467 0.389729 0.520900 Ca\n0.976703 0.880805 0.987834 Ca\n0.958446 0.868697 0.528954 Ca\n0.239115 0.376959 0.257881 Ca\n0.227520 0.389208 0.769032 Ca\n0.256571 0.892224 0.259463 Ca\n0.243319 0.891693 0.763650 Ca\n0.735562 0.366143 0.245369 Ca\n0.747190 0.360514 0.754559 Ca\n0.752076 0.883876 0.249791 Ca\n0.728192 0.884145 0.756527 Ca\n0.275814 0.133264 0.228101 Ca\n0.263271 0.120239 0.757564 Ca\n0.227872 0.618161 0.246492 Ca\n0.227237 0.615378 0.739003 Ca\n0.736694 0.127276 0.246172 Ca\n0.767728 0.117280 0.758964 Ca\n0.785605 0.622097 0.255688 Ca\n0.777598 0.622988 0.753720 Ca\n0.024659 0.988314 0.255556 Mn\n0.997843 0.997133 0.751321 Mn\n0.994950 0.492530 0.263531 Mn\n0.991515 0.497748 0.757608 Mn\n0.488455 0.004959 0.746102 Mn\n0.508230 0.490593 0.228841 Mn\n0.508617 0.487646 0.726475 Mn\n0.252474 0.002991 0.004159 Mn\n0.239466 0.497133 0.018663 Mn\n0.244356 0.496812 0.515704 Mn\n0.754630 0.000272 0.004843 Mn\n0.732885 0.997238 0.507404 Mn\n0.743970 0.499462 0.997924 Mn\n0.739019 0.501527 0.494328 Mn\n0.241492 0.242007 0.467643 Mn\n0.267539 0.735399 0.955482 Mn\n0.264870 0.748519 0.454826 Mn\n0.762353 0.245460 0.005633 Mn\n0.756460 0.246875 0.500209 Mn\n0.760048 0.750688 0.006575 Mn\n0.749145 0.748452 0.504471 Mn\n0.005065 0.250130 0.764378 Mn\n0.995250 0.754965 0.268488 Mn\n0.991838 0.750593 0.762579 Mn\n0.500385 0.244541 0.246628 Mn\n0.511652 0.244707 0.756297 Mn\n0.519583 0.762067 0.251885 Mn\n0.511221 0.750110 0.746158 Mn\n0.511479 0.999518 0.230635 Al\n0.221158 0.001153 0.518184 Al\n0.275970 0.250887 0.979846 Al\n0.982674 0.264891 0.280111 Al\n0.621902 0.262090 0.117108 O\n0.611580 0.264170 0.612439 O\n0.585088 0.765092 0.093799 O\n0.578876 0.759865 0.580810 O\n0.399070 0.220479 0.386559 O\n0.410096 0.227565 0.895141 O\n0.403098 0.699760 0.339933 O\n0.397592 0.684149 0.849242 O\n0.894627 0.214537 0.392638 O\n0.904278 0.235666 0.909843 O\n0.907927 0.731704 0.427987 O\n0.916549 0.736100 0.925950 O\n0.135923 0.232183 0.298366 O\n0.173023 0.247930 0.828242 O\n0.166856 0.756286 0.289169 O\n0.165474 0.748930 0.804120 O\n0.642331 0.229622 0.363415 O\n0.661859 0.227818 0.861858 O\n0.660757 0.724301 0.345296 O\n0.660337 0.731270 0.856392 O\n0.360866 0.266266 0.138740 O\n0.885270 0.264260 0.147451 O\n0.876275 0.269401 0.631540 O\n0.856117 0.774986 0.157623 O\n0.841238 0.772461 0.657402 O\n0.345286 0.499880 0.169410 O\n0.345330 0.498978 0.668518 O\n0.358120 0.996626 0.150787 O\n0.343280 0.994893 0.635388 O\n0.852056 0.478830 0.153985 O\n0.837478 0.480067 0.647481 O\n0.868930 0.006482 0.188302 O\n0.852018 0.980263 0.644042 O\n0.168402 0.019482 0.356366 O\n0.145953 0.011462 0.853798 O\n0.153722 0.509334 0.364828 O\n0.148336 0.511803 0.868116 O\n0.619618 0.019449 0.367079 O\n0.630756 0.015227 0.853284 O\n0.634365 0.529995 0.338815 O\n0.630101 0.529109 0.835625 O\n0.389450 0.020841 0.896529 O\n0.894040 0.010849 0.893422 O\n0.888990 0.518944 0.401321 O\n0.890359 0.513243 0.897218 O\n0.095984 0.468518 0.126365 O\n0.095343 0.482859 0.620855 O\n0.109198 0.977821 0.102010 O\n0.086092 0.978961 0.599767 O\n0.582769 0.493975 0.075279 O\n0.577444 0.493329 0.568135 O\n0.617819 0.978887 0.114835 O\n0.593260 0.986726 0.615299 O\n0.998902 0.375970 0.316436 O\n0.004169 0.372739 0.787767 O\n0.989040 0.878671 0.320810 O\n0.009704 0.874500 0.779423 O\n0.508325 0.370240 0.279644 O\n0.495637 0.369817 0.782331 O\n0.477169 0.885020 0.286887 O\n0.479965 0.877282 0.769804 O\n0.501826 0.121793 0.210322 O\n0.475924 0.130664 0.702889 O\n0.992966 0.124514 0.734088 O\n0.002920 0.626198 0.227556 O\n0.995697 0.628543 0.721289 O\n0.211351 0.148846 0.029289 O\n0.204997 0.130391 0.546895 O\n0.223468 0.628516 0.033854 O\n0.232013 0.631427 0.529168 O\n0.751701 0.122480 0.036152 O\n0.755370 0.119171 0.537490 O\n0.754292 0.626192 0.041217 O\n0.740427 0.626143 0.541892 O\n0.283367 0.373202 0.483626 O\n0.275580 0.375541 0.977413 O\n0.271653 0.878552 0.478105 O\n0.290151 0.853769 0.979734 O\n0.745396 0.375474 0.460771 O\n0.748531 0.372846 0.970120 O\n0.750928 0.876660 0.462094 O\n0.760977 0.876028 0.971720 O\n",
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"elements": [
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],
"chemical_system": "Al-Ca-Mn-O",
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"density_atomic": 0.07918341898368009,
"volume": 1843.82035878106,
"volume_molar": 7.605305299132358,
"formula_full": "Ca32 Mn28 Al4 O82",
"formula_reduced": "Ca16Mn14Al2O41",
"formula_anonymous": "A2B14C16D41",
"energy": -1123.20007876,
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"updated_at": "2021-11-28T01:38:26.851000Z",
"spacegroup": 1
}
]
}