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{
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{
"id": "mp-782638",
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"structure_string": "Fe6 O8 F4\n1.0\n4.772402 0.000000 0.000000\n0.512407 5.638784 0.000000\n0.400932 0.758050 7.606130\nFe O F\n6 8 4\ndirect\n0.500000 0.500000 0.500000 Fe\n0.459524 0.142621 0.821734 Fe\n0.540476 0.857379 0.178266 Fe\n0.000000 0.000000 0.500000 Fe\n0.988133 0.319695 0.165704 Fe\n0.011867 0.680305 0.834296 Fe\n0.820736 0.042097 0.278193 O\n0.695625 0.873912 0.935956 O\n0.690076 0.200571 0.600415 O\n0.696617 0.539678 0.271455 O\n0.309924 0.799429 0.399585 O\n0.304375 0.126088 0.064044 O\n0.303383 0.460322 0.728545 O\n0.179264 0.957903 0.721807 O\n0.802652 0.699575 0.602644 F\n0.812592 0.383342 0.933054 F\n0.187408 0.616658 0.066946 F\n0.197348 0.300425 0.397356 F\n",
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{
"id": "mp-12979",
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"structure_string": "Sn1 O2\n1.0\n0.000000 2.574150 2.574150\n2.574150 0.000000 2.574150\n2.574150 2.574150 0.000000\nSn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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{
"id": "mp-1238333",
"created_at": "2022-09-04T14:39:45.605779Z",
"structure_string": "Mn6 H42 C18 N6 O36\n1.0\n8.609772 0.000000 0.000000\n0.000000 12.799413 0.000000\n0.000000 6.361361 11.144228\nMn H C N O\n6 42 18 6 36\ndirect\n0.086621 0.336243 0.669187 Mn\n0.086117 0.995199 0.335466 Mn\n0.088214 0.670355 0.992818 Mn\n0.586621 0.663757 0.330813 Mn\n0.586117 0.004801 0.664534 Mn\n0.588214 0.329645 0.007182 Mn\n0.807754 0.283161 0.843175 H\n0.807591 0.873606 0.283301 H\n0.807795 0.843121 0.873792 H\n0.307754 0.716839 0.156825 H\n0.307591 0.126394 0.716699 H\n0.307795 0.156879 0.126208 H\n0.799350 0.502496 0.546212 H\n0.799746 0.951328 0.502414 H\n0.798908 0.547212 0.949288 H\n0.299350 0.497504 0.453788 H\n0.299746 0.048672 0.497586 H\n0.298908 0.452788 0.050712 H\n0.886895 0.161166 0.621509 H\n0.887275 0.218400 0.161598 H\n0.888051 0.619944 0.217728 H\n0.386895 0.838834 0.378491 H\n0.387275 0.781600 0.838402 H\n0.388051 0.380056 0.782272 H\n0.997846 0.578355 0.696915 H\n0.997939 0.724376 0.578826 H\n0.997755 0.697184 0.724628 H\n0.497846 0.421645 0.303085 H\n0.497939 0.275624 0.421174 H\n0.497755 0.302816 0.275372 H\n0.155055 0.666750 0.666590 H\n0.655055 0.333250 0.333410 H\n0.993064 0.360189 0.394224 H\n0.992970 0.245745 0.359602 H\n0.993242 0.394476 0.245768 H\n0.493064 0.639811 0.605776 H\n0.492970 0.754255 0.640398 H\n0.493242 0.605524 0.754232 H\n0.149973 0.333436 0.333145 H\n0.649973 0.666564 0.666855 H\n0.683519 0.027611 0.912294 H\n0.683258 0.060674 0.027581 H\n0.683778 0.912402 0.059806 H\n0.183519 0.972389 0.087706 H\n0.183258 0.939326 0.972419 H\n0.183778 0.087598 0.940194 H\n0.526597 0.999849 0.999964 H\n0.026597 0.000151 0.000036 H\n0.824489 0.380536 0.808835 C\n0.824676 0.810724 0.380254 C\n0.824917 0.808824 0.810694 C\n0.324489 0.619464 0.191165 C\n0.324676 0.189276 0.619746 C\n0.324917 0.191176 0.189306 C\n0.820979 0.468177 0.483583 C\n0.820820 0.048231 0.468185 C\n0.819566 0.484277 0.045402 C\n0.320979 0.531823 0.516417 C\n0.320820 0.951769 0.531815 C\n0.319566 0.515723 0.954598 C\n0.859244 0.134326 0.715706 C\n0.858176 0.151239 0.134203 C\n0.861603 0.713598 0.149002 C\n0.359244 0.865674 0.284294 C\n0.358176 0.848761 0.865797 C\n0.361603 0.286402 0.850998 C\n0.036419 0.666650 0.666696 N\n0.536419 0.333350 0.333304 N\n0.031206 0.333489 0.333084 N\n0.531206 0.666511 0.666916 N\n0.645458 0.000191 0.999961 N\n0.145458 0.999809 0.000039 N\n0.938932 0.429825 0.737075 O\n0.938720 0.833069 0.429892 O\n0.938619 0.736917 0.832662 O\n0.438932 0.570175 0.262925 O\n0.438720 0.166931 0.570108 O\n0.438619 0.263083 0.167338 O\n0.732057 0.434807 0.841949 O\n0.732380 0.723222 0.433931 O\n0.732568 0.842602 0.723168 O\n0.232057 0.565193 0.158051 O\n0.232380 0.276778 0.566069 O\n0.232568 0.157398 0.276832 O\n0.936462 0.397528 0.506605 O\n0.936223 0.095664 0.397639 O\n0.933435 0.506932 0.094641 O\n0.436462 0.602472 0.493395 O\n0.436223 0.904336 0.602361 O\n0.433435 0.493068 0.905359 O\n0.731854 0.502017 0.394194 O\n0.731325 0.103943 0.502023 O\n0.729798 0.394020 0.098667 O\n0.231854 0.497983 0.605806 O\n0.231325 0.896057 0.497977 O\n0.229798 0.605980 0.901333 O\n0.946383 0.171197 0.770140 O\n0.943505 0.059098 0.170538 O\n0.948328 0.764668 0.057206 O\n0.446383 0.828803 0.229860 O\n0.443505 0.940902 0.829462 O\n0.448328 0.235332 0.942794 O\n0.739792 0.068119 0.761679 O\n0.738737 0.172229 0.067763 O\n0.744377 0.762630 0.168281 O\n0.239792 0.931881 0.238321 O\n0.238737 0.827771 0.932237 O\n0.244377 0.237370 0.831719 O\n",
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"elements": [
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"H",
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],
"chemical_system": "C-H-Mn-N-O",
"density": 1.6876880357785942,
"density_atomic": 0.08794113433602298,
"volume": 1228.0942338920956,
"volume_molar": 6.847922539854225,
"formula_full": "Mn6 H42 C18 N6 O36",
"formula_reduced": "MnH7C3NO6",
"formula_anonymous": "ABC3D6E7",
"energy": -717.8817191,
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"spacegroup": 4
},
{
"id": "mp-762505",
"created_at": "2022-09-04T14:42:41.221499Z",
"structure_string": "Ti3 Co3 Sb2 O16\n1.0\n5.795391 0.000000 0.000000\n2.844989 5.051469 0.000000\n0.165641 0.108118 9.322070\nTi Co Sb O\n3 3 2 16\ndirect\n0.331643 0.826340 0.213704 Ti\n0.827546 0.331486 0.213732 Ti\n0.162580 0.151821 0.711221 Ti\n0.826502 0.825058 0.211063 Co\n0.165382 0.654508 0.714538 Co\n0.655872 0.171753 0.711810 Co\n0.679037 0.672003 0.490888 Sb\n0.339704 0.334995 0.985083 Sb\n0.333555 0.836339 0.600227 O\n0.521844 0.519929 0.344005 O\n0.662885 0.662494 0.104223 O\n0.994833 0.993779 0.308830 O\n0.994221 0.987291 0.808948 O\n0.838302 0.334152 0.601466 O\n0.525803 0.961614 0.337638 O\n0.964824 0.523561 0.337139 O\n0.171641 0.171884 0.104744 O\n0.841050 0.843284 0.601507 O\n0.034543 0.489925 0.836805 O\n0.478576 0.040935 0.837192 O\n0.331625 0.349502 0.612386 O\n0.169613 0.664978 0.100626 O\n0.481152 0.484064 0.827539 O\n0.667065 0.168502 0.100411 O\n",
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],
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"formula_full": "Ti3 Co3 Sb2 O16",
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},
{
"id": "mp-1207637",
"created_at": "2022-09-04T14:39:49.291738Z",
"structure_string": "Yb4 Be4 Ge2 O14\n1.0\n7.416203 0.000000 0.000000\n0.000000 7.416203 0.000000\n0.000000 0.000000 4.961913\nYb Be Ge O\n4 4 2 14\ndirect\n0.162556 0.337444 0.508449 Yb\n0.837444 0.662556 0.508449 Yb\n0.662556 0.162556 0.491551 Yb\n0.337444 0.837444 0.491551 Yb\n0.635774 0.864226 0.939163 Be\n0.364226 0.135774 0.939163 Be\n0.135774 0.635774 0.060837 Be\n0.864226 0.364226 0.060837 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.193914 O\n0.500000 0.000000 0.806086 O\n0.627201 0.872799 0.264154 O\n0.372799 0.127201 0.264154 O\n0.127201 0.627201 0.735846 O\n0.872799 0.372799 0.735846 O\n0.077942 0.825733 0.212704 O\n0.922058 0.174267 0.212704 O\n0.174267 0.077942 0.787296 O\n0.422058 0.325733 0.787296 O\n0.825733 0.922058 0.787296 O\n0.577942 0.674267 0.787296 O\n0.325733 0.577942 0.212704 O\n0.674267 0.422058 0.212704 O\n",
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{
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"energy_uncorrected": -141.29464002,
"band_gap": 0.4312000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.469000Z",
"spacegroup": 14
}
]
}