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{
"id": "mp-733898",
"created_at": "2022-09-04T14:43:11.637306Z",
"structure_string": "Mg12 B44 H36 O96\n1.0\n9.843360 0.000000 0.000000\n0.000000 10.333516 0.000000\n0.000000 0.000000 17.373090\nMg B H O\n12 44 36 96\ndirect\n0.520847 0.750000 0.000000 Mg\n0.979153 0.250000 0.500000 Mg\n0.479153 0.250000 0.000000 Mg\n0.020847 0.750000 0.500000 Mg\n0.933607 0.929267 0.174078 Mg\n0.566393 0.429267 0.325922 Mg\n0.566393 0.070733 0.674078 Mg\n0.933607 0.570733 0.825922 Mg\n0.066393 0.070733 0.825922 Mg\n0.433607 0.570733 0.674078 Mg\n0.433607 0.929267 0.325922 Mg\n0.066393 0.429267 0.174078 Mg\n0.876755 0.750000 0.000000 B\n0.623245 0.250000 0.500000 B\n0.123245 0.250000 0.000000 B\n0.376755 0.750000 0.500000 B\n0.840656 0.556127 0.094673 B\n0.659344 0.056127 0.405327 B\n0.659344 0.443873 0.594673 B\n0.840656 0.943873 0.905327 B\n0.159344 0.443873 0.905327 B\n0.340656 0.943873 0.594673 B\n0.340656 0.556127 0.405327 B\n0.159344 0.056127 0.094673 B\n0.044942 0.717366 0.102675 B\n0.455058 0.217366 0.397325 B\n0.455058 0.282634 0.602675 B\n0.044942 0.782634 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O\n0.671955 0.248315 0.850747 O\n0.828045 0.748315 0.649253 O\n0.828045 0.751685 0.350747 O\n0.671955 0.251685 0.149253 O\n0.259952 0.895777 0.249726 O\n0.240048 0.395777 0.250274 O\n0.240048 0.104223 0.749726 O\n0.259952 0.604223 0.750274 O\n0.740048 0.104223 0.750274 O\n0.759952 0.604223 0.749726 O\n0.759952 0.895777 0.250274 O\n0.740048 0.395777 0.249726 O\n0.037109 0.970318 0.285861 O\n0.462891 0.470318 0.214139 O\n0.462891 0.029682 0.785861 O\n0.037109 0.529682 0.714139 O\n0.962891 0.029682 0.714139 O\n0.537109 0.529682 0.785861 O\n0.537109 0.970318 0.214139 O\n0.962891 0.470318 0.285861 O\n0.164184 0.889223 0.493353 O\n0.335816 0.389223 0.006647 O\n0.335816 0.110777 0.993353 O\n0.164184 0.610777 0.506647 O\n0.835816 0.110777 0.506647 O\n0.664184 0.610777 0.993353 O\n0.664184 0.889223 0.006647 O\n0.835816 0.389223 0.493353 O\n",
"nsites": 188,
"nelements": 4,
"elements": [
"Mg",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mg-O",
"density": 2.1984520743812723,
"density_atomic": 0.10638717938948077,
"volume": 1767.1302226345974,
"volume_molar": 5.660588798912599,
"formula_full": "Mg12 B44 H36 O96",
"formula_reduced": "Mg3B11(H3O8)3",
"formula_anonymous": "A3B9C11D24",
"energy": -1321.70363104,
"energy_per_atom": -7.0303384629787224,
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"energy_uncorrected": -1255.75163104,
"band_gap": 3.715100000000001,
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"total_magnetization": 0.0080936,
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"updated_at": "2021-11-28T01:35:54.403000Z",
"spacegroup": 60
},
{
"id": "mp-1199458",
"created_at": "2022-09-04T14:43:12.259160Z",
"structure_string": "Co12 B6 P24 H12 Pb24 Cl6 O108\n1.0\n-4.918416 -8.519084 0.000002\n4.918419 -8.519086 0.000007\n0.000017 -5.679404 30.763960\nCo B P H Pb Cl O\n12 6 24 12 24 6 108\ndirect\n0.813308 0.549695 0.339824 Co\n0.549671 0.297198 0.339822 Co\n0.297243 0.813299 0.339830 Co\n0.313309 0.797174 0.839824 Co\n0.797243 0.049631 0.839830 Co\n0.049671 0.313310 0.839822 Co\n0.186698 0.450340 0.660174 Co\n0.450341 0.702783 0.660177 Co\n0.702767 0.186694 0.660173 Co\n0.686697 0.202786 0.160175 Co\n0.202766 0.950364 0.160173 Co\n0.950341 0.686697 0.160177 Co\n0.249996 0.729546 0.250001 B\n0.729538 0.770467 0.249998 B\n0.770463 0.249999 0.250002 B\n0.749997 0.270455 0.750002 B\n0.270463 0.229536 0.750002 B\n0.229538 0.749996 0.749997 B\n0.927045 0.494375 0.439349 P\n0.494371 0.139239 0.439345 P\n0.139200 0.927056 0.439350 P\n0.427046 0.639224 0.939350 P\n0.639204 0.994391 0.939347 P\n0.994370 0.427045 0.939346 P\n0.072949 0.505613 0.560658 P\n0.505623 0.860764 0.560660 P\n0.860794 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0.238804 0.062916 Pb\n0.261206 0.529321 0.437050 Pb\n0.529268 0.772428 0.437083 Pb\n0.772360 0.261301 0.437037 Pb\n0.761236 0.272389 0.937044 Pb\n0.272372 0.029285 0.937043 Pb\n0.029274 0.761196 0.937084 Pb\n0.125978 0.125893 0.622255 Pb\n0.625979 0.625887 0.122255 Pb\n0.874017 0.874145 0.377754 Pb\n0.374017 0.374071 0.877753 Pb\n0.167511 0.167574 0.497346 Pb\n0.667508 0.667572 0.997346 Pb\n0.832471 0.832441 0.502660 Pb\n0.332473 0.332425 0.002660 Pb\n0.213099 0.213125 0.360682 Pb\n0.713099 0.713116 0.860682 Pb\n0.786864 0.786887 0.639323 Pb\n0.286864 0.286901 0.139323 Pb\n0.546133 0.546139 0.361630 Cl\n0.046132 0.046097 0.861631 Cl\n0.453868 0.453879 0.638374 Cl\n0.953868 0.953881 0.138375 Cl\n0.499998 0.500001 0.500003 Cl\n0.000000 0.999997 0.000003 Cl\n0.844646 0.466286 0.405311 O\n0.466292 0.283753 0.405306 O\n0.283731 0.844655 0.405311 O\n0.344654 0.783750 0.905311 O\n0.783733 0.966302 0.905310 O\n0.966293 0.344644 0.905307 O\n0.155370 0.533683 0.594691 O\n0.533698 0.716255 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O\n0.206154 0.888579 0.484075 O\n0.388594 0.706152 0.984075 O\n0.706152 0.921199 0.984073 O\n0.921174 0.388577 0.984070 O\n0.111416 0.578827 0.515927 O\n0.578822 0.793817 0.515930 O\n0.793837 0.111418 0.515927 O\n0.611418 0.293832 0.015927 O\n0.293837 0.078812 0.015929 O\n0.078829 0.611424 0.015930 O\n0.018152 0.563111 0.336396 O\n0.563128 0.082332 0.336396 O\n0.082352 0.018138 0.336396 O\n0.518149 0.582349 0.836396 O\n0.582349 0.063117 0.836397 O\n0.063128 0.518144 0.836396 O\n0.981835 0.436896 0.663604 O\n0.436869 0.917673 0.663604 O\n0.917650 0.981850 0.663605 O\n0.481838 0.417657 0.163605 O\n0.417652 0.936890 0.163605 O\n0.936870 0.481853 0.163604 O\n0.952340 0.314106 0.322757 O\n0.314103 0.410817 0.322761 O\n0.410804 0.952338 0.322758 O\n0.452341 0.910798 0.822758 O\n0.910803 0.814103 0.822758 O\n0.814103 0.452319 0.822762 O\n0.047673 0.685899 0.677241 O\n0.685891 0.589185 0.677240 O\n0.589174 0.047673 0.677240 O\n0.547670 0.089187 0.177240 O\n0.089177 0.185906 0.177240 O\n0.185892 0.547683 0.177240 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
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"B",
"P",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "B-Cl-Co-H-O-P-Pb",
"density": 5.436903124691487,
"density_atomic": 0.07447503137361615,
"volume": 2578.045238232941,
"volume_molar": 8.086120474107554,
"formula_full": "Co12 B6 P24 H12 Pb24 Cl6 O108",
"formula_reduced": "Co2BP4H2Pb4ClO18",
"formula_anonymous": "ABC2D2E4F4G18",
"energy": -1353.65127195,
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"total_magnetization": 36.0012837,
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"updated_at": "2021-11-28T01:36:09.402000Z",
"spacegroup": 167
},
{
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{
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"elements": [
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"density_atomic": 0.061324039325298785,
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"formula_full": "H4 Ru24 C64 N4 O64",
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"updated_at": "2021-11-28T01:38:01.924000Z",
"spacegroup": 14
},
{
"id": "mp-1204183",
"created_at": "2022-09-04T14:39:10.672049Z",
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-Cl-H-Mo-N",
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"density_atomic": 0.08234236792276595,
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"formula_full": "Mo8 H148 C48 N12 Cl32",
"formula_reduced": "Mo2H37C12N3Cl8",
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"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 62
}
]
}