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{
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{
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"structure_string": "Mg2 Cr2 H44 O30\n1.0\n-6.839433 0.000000 0.000000\n3.193345 6.277560 0.000000\n-0.206726 -0.725822 -17.563404\nMg Cr H O\n2 2 44 30\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.408172 0.679192 0.202446 Cr\n0.591828 0.320808 0.797554 Cr\n0.557117 0.763847 0.047710 H\n0.442883 0.236153 0.952290 H\n0.568822 0.813874 0.960418 H\n0.431178 0.186126 0.039582 H\n0.106962 0.399365 0.067864 H\n0.893038 0.600635 0.932136 H\n0.849036 0.260954 0.074410 H\n0.150964 0.739046 0.925590 H\n0.042370 0.964552 0.155377 H\n0.957630 0.035448 0.844623 H\n0.123402 0.810942 0.109718 H\n0.876598 0.189058 0.890282 H\n0.299891 0.118953 0.384925 H\n0.700109 0.881047 0.615075 H\n0.077467 0.080609 0.344382 H\n0.922533 0.919391 0.655618 H\n0.772570 0.240342 0.523823 H\n0.227430 0.759658 0.476177 H\n0.714689 0.137152 0.440089 H\n0.285311 0.862848 0.559911 H\n0.799696 0.667247 0.400312 H\n0.200304 0.332753 0.599688 H\n0.601326 0.685919 0.440816 H\n0.398674 0.314081 0.559184 H\n0.280404 0.575729 0.363916 H\n0.719596 0.424271 0.636084 H\n0.241367 0.447347 0.438111 H\n0.758633 0.552653 0.561889 H\n0.568018 0.130564 0.156989 H\n0.431982 0.869436 0.843011 H\n0.603458 0.365369 0.145345 H\n0.396542 0.634631 0.854655 H\n0.542713 0.055881 0.317530 H\n0.457287 0.944119 0.682470 H\n0.656951 0.297186 0.344365 H\n0.343049 0.702814 0.655635 H\n0.754076 0.580961 0.270683 H\n0.245924 0.419039 0.729317 H\n0.972823 0.567851 0.293686 H\n0.027177 0.432149 0.706314 H\n0.063823 0.245125 0.244972 H\n0.936177 0.754875 0.755028 H\n0.836753 0.036749 0.241265 H\n0.163247 0.963251 0.758735 H\n0.659784 0.826089 0.005814 O\n0.340216 0.173911 0.994186 O\n0.983009 0.262944 0.051149 O\n0.016991 0.737056 0.948851 O\n0.047159 0.899700 0.104874 O\n0.952841 0.100300 0.895126 O\n0.149493 0.102869 0.395056 O\n0.850507 0.897131 0.604944 O\n0.806095 0.151734 0.485634 O\n0.193905 0.848266 0.514366 O\n0.757748 0.720106 0.448091 O\n0.242252 0.279894 0.551909 O\n0.300682 0.661192 0.116845 O\n0.699318 0.338808 0.883155 O\n0.209116 0.546248 0.264888 O\n0.790884 0.453752 0.735112 O\n0.544209 0.938629 0.230197 O\n0.455791 0.061371 0.769803 O\n0.583206 0.576548 0.198525 O\n0.416794 0.423452 0.801475 O\n0.313494 0.593174 0.419525 O\n0.686506 0.406826 0.580475 O\n0.606918 0.240156 0.118550 O\n0.393082 0.759844 0.881450 O\n0.561358 0.152686 0.362995 O\n0.438642 0.847314 0.637005 O\n0.830594 0.554027 0.313717 O\n0.169406 0.445973 0.686283 O\n0.997328 0.088169 0.247095 O\n0.002672 0.911831 0.752905 O\n",
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"elements": [
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"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Mg-O",
"density": 1.490649297731752,
"density_atomic": 0.10343676741796681,
"volume": 754.0838905455926,
"volume_molar": 5.822050427838451,
"formula_full": "Mg2 Cr2 H44 O30",
"formula_reduced": "MgCrH22O15",
"formula_anonymous": "ABC15D22",
"energy": -430.57985242,
"energy_per_atom": -5.520254518205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.97185242000006,
"band_gap": 3.138,
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"is_magnetic": false,
"total_magnetization": 0.0003186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.341000Z",
"spacegroup": 2
},
{
"id": "mp-1072104",
"created_at": "2022-09-04T14:47:41.070630Z",
"structure_string": "Ge2 O4\n1.0\n2.904674 0.000000 0.000000\n0.000000 4.428822 0.000000\n0.000000 0.000000 4.526626\nGe O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.795271 0.181516 O\n0.500000 0.204729 0.818484 O\n0.000000 0.704729 0.681516 O\n0.000000 0.295271 0.318484 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ge-O",
"density": 5.967763541697996,
"density_atomic": 0.1030364800138795,
"volume": 58.231802941946114,
"volume_molar": 5.844668567083027,
"formula_full": "Ge2 O4",
"formula_reduced": "GeO2",
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"formation_energy": null,
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"energy_uncorrected": -38.71760302,
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"updated_at": "2021-11-28T01:38:16.021000Z",
"spacegroup": 58
},
{
"id": "mp-861557",
"created_at": "2022-09-04T14:47:41.860666Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n6.039483 0.000000 0.000000\n-1.056763 6.012529 0.000000\n-1.124458 -1.355987 5.849712\nLi Mn O F\n4 3 1 11\ndirect\n0.869710 0.675645 0.402019 Li\n0.669439 0.384000 0.851613 Li\n0.396961 0.876039 0.683724 Li\n0.142236 0.319936 0.596433 Li\n0.578856 0.144979 0.334385 Mn\n0.287576 0.626301 0.112109 Mn\n0.003391 0.990328 0.001645 Mn\n0.315986 0.949425 0.122830 O\n0.901070 0.657442 0.040018 F\n0.966294 0.104159 0.296860 F\n0.560243 0.399961 0.189565 F\n0.816123 0.373550 0.566584 F\n0.617674 0.852305 0.408990 F\n0.405761 0.183171 0.598245 F\n0.702884 0.046386 0.896857 F\n0.198107 0.609660 0.393075 F\n0.395846 0.607954 0.837645 F\n0.045301 0.881109 0.705779 F\n0.126544 0.317652 0.961623 F\n",
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"elements": [
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],
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"formula_full": "Li4 Mn3 O1 F11",
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}
]
}