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{
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{
"id": "mp-850397",
"created_at": "2022-09-04T14:43:24.142248Z",
"structure_string": "Li8 Cr4 Fe10 O24\n1.0\n9.079702 0.000000 0.000000\n0.000000 5.124171 0.000000\n0.000000 1.879736 9.668258\nLi Cr Fe O\n8 4 10 24\ndirect\n0.912613 0.005422 0.742926 Li\n0.921038 0.491296 0.257723 Li\n0.583136 0.760024 0.505259 Li\n0.583687 0.503141 0.258919 Li\n0.412613 0.994578 0.257074 Li\n0.421038 0.508704 0.742277 Li\n0.083136 0.239976 0.494741 Li\n0.083687 0.496859 0.741081 Li\n0.748410 0.247717 0.503770 Cr\n0.747290 0.749343 0.998159 Cr\n0.247290 0.250657 0.001841 Cr\n0.248410 0.752283 0.496230 Cr\n0.922015 0.248125 0.004928 Fe\n0.924420 0.749364 0.495317 Fe\n0.748701 0.994585 0.257256 Fe\n0.579961 0.240548 0.997586 Fe\n0.739624 0.511921 0.741416 Fe\n0.424420 0.250636 0.504683 Fe\n0.422015 0.751875 0.995072 Fe\n0.248701 0.005415 0.742744 Fe\n0.239624 0.488079 0.258584 Fe\n0.079961 0.759452 0.002414 Fe\n0.896755 0.115819 0.382164 O\n0.896314 0.879965 0.118248 O\n0.766511 0.868379 0.618184 O\n0.761899 0.134744 0.884707 O\n0.900476 0.386721 0.623593 O\n0.904024 0.619726 0.882077 O\n0.592219 0.131356 0.379976 O\n0.759505 0.627899 0.377357 O\n0.590254 0.858887 0.123174 O\n0.757472 0.369383 0.122063 O\n0.590329 0.624544 0.879322 O\n0.590596 0.387730 0.616805 O\n0.396755 0.884181 0.617836 O\n0.396314 0.120035 0.881752 O\n0.266511 0.131621 0.381816 O\n0.400476 0.613279 0.376407 O\n0.261899 0.865256 0.115293 O\n0.404024 0.380274 0.117923 O\n0.259505 0.372101 0.622643 O\n0.090254 0.141113 0.876826 O\n0.092219 0.868644 0.620024 O\n0.257472 0.630617 0.877937 O\n0.090596 0.612270 0.383195 O\n0.090329 0.375456 0.120678 O\n",
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"formula_full": "Li8 Cr4 Fe10 O24",
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{
"id": "mp-1251404",
"created_at": "2022-09-04T14:48:07.806436Z",
"structure_string": "Fe13 Si2 Sb2 O28\n1.0\n5.541794 0.017905 1.078572\n1.663482 8.789432 0.630075\n-0.430209 0.394611 11.567308\nFe Si Sb O\n13 2 2 28\ndirect\n0.931181 0.658440 0.696523 Fe\n0.664814 0.338282 0.131040 Fe\n0.331145 0.379567 0.723966 Fe\n0.069595 0.339998 0.303766 Fe\n0.336018 0.660113 0.869308 Fe\n0.245379 0.064907 0.450188 Fe\n0.226598 0.652596 0.165567 Fe\n0.000581 0.999227 0.000180 Fe\n0.442854 0.986884 0.147601 Fe\n0.774109 0.345995 0.834798 Fe\n0.669750 0.618766 0.276426 Fe\n0.558237 0.011478 0.852740 Fe\n0.755611 0.933472 0.550107 Fe\n0.225213 0.310191 0.009166 Si\n0.775702 0.688188 0.991175 Si\n0.887669 0.978696 0.282302 Sb\n0.113324 0.019715 0.718026 Sb\n0.727820 0.388443 0.275115 O\n0.207077 0.289621 0.433510 O\n0.929338 0.352510 0.001189 O\n0.300634 0.123397 0.007281 O\n0.793849 0.708775 0.566749 O\n0.273003 0.609924 0.725223 O\n0.944324 0.099919 0.580744 O\n0.056685 0.898462 0.419549 O\n0.700367 0.874977 0.993080 O\n0.138983 0.881807 0.152139 O\n0.306474 0.366832 0.128989 O\n0.001967 0.559748 0.288366 O\n0.386451 0.949329 0.594378 O\n0.736665 0.113560 0.148534 O\n0.613611 0.603325 0.100950 O\n0.071578 0.645867 0.999139 O\n0.264345 0.884822 0.851791 O\n0.862006 0.116649 0.848182 O\n0.614532 0.049044 0.405936 O\n0.133097 0.124477 0.274589 O\n0.867833 0.873932 0.725739 O\n0.387304 0.395043 0.899401 O\n0.327141 0.164712 0.750431 O\n0.640998 0.358616 0.678332 O\n0.694381 0.631560 0.871357 O\n0.673910 0.833657 0.249900 O\n0.998916 0.438628 0.712032 O\n0.359960 0.639778 0.322007 O\n",
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"formula_full": "Fe13 Si2 Sb2 O28",
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{
"id": "mp-1211638",
"created_at": "2022-09-04T14:39:25.358197Z",
"structure_string": "Mn12 Ga8 Ge12 O48\n1.0\n-6.096644 6.096644 6.096644\n6.096644 -6.096644 6.096644\n6.096644 6.096644 -6.096644\nMn Ga Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mn\n0.750000 0.625000 0.875000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.375000 0.750000 0.125000 Mn\n0.250000 0.875000 0.625000 Mn\n0.875000 0.750000 0.625000 Mn\n0.625000 0.250000 0.875000 Mn\n0.375000 0.125000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.477724 0.375822 0.296081 O\n0.522276 0.624178 0.703919 O\n0.579741 0.181643 0.203919 O\n0.920259 0.124178 0.601901 O\n0.296081 0.477724 0.375822 O\n0.318357 0.920259 0.296081 O\n0.420259 0.818357 0.796081 O\n0.079741 0.875822 0.398099 O\n0.703919 0.522276 0.624178 O\n0.681643 0.079741 0.703919 O\n0.022276 0.318357 0.898099 O\n0.203919 0.579741 0.181643 O\n0.124178 0.022276 0.203919 O\n0.977724 0.681643 0.101901 O\n0.796081 0.420259 0.818357 O\n0.875822 0.977724 0.796081 O\n0.601901 0.920259 0.124178 O\n0.181643 0.477724 0.601901 O\n0.398099 0.079741 0.875822 O\n0.818357 0.522276 0.398099 O\n0.898099 0.022276 0.318357 O\n0.375822 0.579741 0.898099 O\n0.101901 0.977724 0.681643 O\n0.624178 0.420259 0.101901 O\n0.375822 0.296081 0.477724 O\n0.579741 0.898099 0.375822 O\n0.624178 0.703919 0.522276 O\n0.420259 0.101901 0.624178 O\n0.124178 0.601901 0.920259 O\n0.022276 0.203919 0.124178 O\n0.875822 0.398099 0.079741 O\n0.977724 0.796081 0.875822 O\n0.318357 0.898099 0.022276 O\n0.920259 0.296081 0.318357 O\n0.681643 0.101901 0.977724 O\n0.079741 0.703919 0.681643 O\n0.181643 0.203919 0.579741 O\n0.477724 0.601901 0.181643 O\n0.818357 0.796081 0.420259 O\n0.522276 0.398099 0.818357 O\n0.296081 0.318357 0.920259 O\n0.703919 0.681643 0.079741 O\n0.203919 0.124178 0.022276 O\n0.796081 0.875822 0.977724 O\n0.898099 0.375822 0.579741 O\n0.101901 0.624178 0.420259 O\n0.601901 0.181643 0.477724 O\n0.398099 0.818357 0.522276 O\n",
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{
"id": "mp-1211470",
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"structure_string": "Mn12 Al8 Ge12 O48\n1.0\n-6.021292 6.021292 6.021292\n6.021292 -6.021292 6.021292\n6.021292 6.021292 -6.021292\nMn Al Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mn\n0.750000 0.625000 0.875000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.375000 0.750000 0.125000 Mn\n0.250000 0.875000 0.625000 Mn\n0.875000 0.750000 0.625000 Mn\n0.625000 0.250000 0.875000 Mn\n0.375000 0.125000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.480225 0.379548 0.302127 O\n0.519775 0.620452 0.697873 O\n0.577420 0.178098 0.197873 O\n0.922580 0.120452 0.600678 O\n0.302127 0.480225 0.379548 O\n0.321902 0.922580 0.302127 O\n0.422580 0.821902 0.802127 O\n0.077420 0.879548 0.399322 O\n0.697873 0.519775 0.620452 O\n0.678098 0.077420 0.697873 O\n0.019775 0.321902 0.899322 O\n0.197873 0.577420 0.178098 O\n0.120452 0.019775 0.197873 O\n0.980225 0.678098 0.100678 O\n0.802127 0.422580 0.821902 O\n0.879548 0.980225 0.802127 O\n0.600678 0.922580 0.120452 O\n0.178098 0.480225 0.600678 O\n0.399322 0.077420 0.879548 O\n0.821902 0.519775 0.399322 O\n0.899322 0.019775 0.321902 O\n0.379548 0.577420 0.899322 O\n0.100678 0.980225 0.678098 O\n0.620452 0.422580 0.100678 O\n0.379548 0.302127 0.480225 O\n0.577420 0.899322 0.379548 O\n0.620452 0.697873 0.519775 O\n0.422580 0.100678 0.620452 O\n0.120452 0.600678 0.922580 O\n0.019775 0.197873 0.120452 O\n0.879548 0.399322 0.077420 O\n0.980225 0.802127 0.879548 O\n0.321902 0.899322 0.019775 O\n0.922580 0.302127 0.321902 O\n0.678098 0.100678 0.980225 O\n0.077420 0.697873 0.678098 O\n0.178098 0.197873 0.577420 O\n0.480225 0.600678 0.178098 O\n0.821902 0.802127 0.422580 O\n0.519775 0.399322 0.821902 O\n0.302127 0.321902 0.922580 O\n0.697873 0.678098 0.077420 O\n0.197873 0.120452 0.019775 O\n0.802127 0.879548 0.980225 O\n0.899322 0.379548 0.577420 O\n0.100678 0.620452 0.422580 O\n0.600678 0.178098 0.480225 O\n0.399322 0.821902 0.519775 O\n",
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{
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"structure_string": "Li8 Fe12 Bi4 O32\n1.0\n8.688468 0.000000 0.000000\n0.000000 8.688468 0.000000\n0.000000 0.000000 8.688468\nLi Fe Bi O\n8 12 4 32\ndirect\n0.501135 0.501135 0.501135 Li\n0.748865 0.748865 0.748865 Li\n0.751135 0.251135 0.248865 Li\n0.998865 0.498865 0.001135 Li\n0.001135 0.998865 0.498865 Li\n0.248865 0.751135 0.251135 Li\n0.251135 0.248865 0.751135 Li\n0.498865 0.001135 0.998865 Li\n0.610772 0.639228 0.125000 Fe\n0.625000 0.889228 0.360772 Fe\n0.639228 0.125000 0.610772 Fe\n0.860772 0.875000 0.110772 Fe\n0.875000 0.110772 0.860772 Fe\n0.889228 0.360772 0.625000 Fe\n0.110772 0.860772 0.875000 Fe\n0.125000 0.610772 0.639228 Fe\n0.139228 0.375000 0.389228 Fe\n0.360772 0.625000 0.889228 Fe\n0.375000 0.389228 0.139228 Fe\n0.389228 0.139228 0.375000 Fe\n0.625000 0.375000 0.875000 Bi\n0.875000 0.625000 0.375000 Bi\n0.125000 0.125000 0.125000 Bi\n0.375000 0.875000 0.625000 Bi\n0.604938 0.621962 0.887732 O\n0.612268 0.395062 0.121962 O\n0.619045 0.119045 0.380955 O\n0.628038 0.645062 0.362268 O\n0.621962 0.887732 0.604938 O\n0.630955 0.869045 0.130955 O\n0.637732 0.128038 0.854938 O\n0.645062 0.362268 0.628038 O\n0.854938 0.637732 0.128038 O\n0.862268 0.871962 0.354938 O\n0.869045 0.130955 0.630955 O\n0.878038 0.112268 0.104938 O\n0.871962 0.354938 0.862268 O\n0.880955 0.880955 0.880955 O\n0.887732 0.604938 0.621962 O\n0.895062 0.378038 0.387732 O\n0.104938 0.878038 0.112268 O\n0.112268 0.104938 0.878038 O\n0.119045 0.380955 0.619045 O\n0.128038 0.854938 0.637732 O\n0.121962 0.612268 0.395062 O\n0.130955 0.630955 0.869045 O\n0.137732 0.371962 0.145062 O\n0.145062 0.137732 0.371962 O\n0.354938 0.862268 0.871962 O\n0.362268 0.628038 0.645062 O\n0.369045 0.369045 0.369045 O\n0.378038 0.387732 0.895062 O\n0.371962 0.145062 0.137732 O\n0.380955 0.619045 0.119045 O\n0.387732 0.895062 0.378038 O\n0.395062 0.121962 0.612268 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-Fe-Li-O",
"density": 5.249745674618173,
"density_atomic": 0.08538044405870769,
"volume": 655.8878981877201,
"volume_molar": 7.053302224405356,
"formula_full": "Li8 Fe12 Bi4 O32",
"formula_reduced": "Li2Fe3BiO8",
"formula_anonymous": "AB2C3D8",
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"formation_energy": null,
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"energy_uncorrected": -339.50221537,
"band_gap": 1.142,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.177000Z",
"spacegroup": 212
},
{
"id": "mp-770563",
"created_at": "2022-09-04T14:47:17.301673Z",
"structure_string": "Mn12 P8 O32\n1.0\n11.620964 0.000000 0.000000\n0.000000 6.347307 0.000000\n0.000000 1.450938 8.883336\nMn P O\n12 8 32\ndirect\n0.383343 0.362539 0.066811 Mn\n0.116657 0.862539 0.066811 Mn\n0.076928 0.333472 0.274393 Mn\n0.423072 0.833472 0.274393 Mn\n0.693399 0.377633 0.364393 Mn\n0.806601 0.877633 0.364393 Mn\n0.193399 0.122367 0.635607 Mn\n0.306601 0.622367 0.635607 Mn\n0.576928 0.166528 0.725607 Mn\n0.923072 0.666528 0.725607 Mn\n0.883343 0.137461 0.933189 Mn\n0.616657 0.637461 0.933189 Mn\n0.636543 0.111764 0.091595 P\n0.863457 0.611764 0.091595 P\n0.412399 0.306749 0.395475 P\n0.087601 0.806749 0.395475 P\n0.912399 0.193251 0.604525 P\n0.587601 0.693251 0.604525 P\n0.136543 0.388236 0.908405 P\n0.363457 0.888236 0.908405 P\n0.203388 0.396663 0.057691 O\n0.565531 0.324181 0.072292 O\n0.296612 0.896663 0.057691 O\n0.934469 0.824181 0.072292 O\n0.936137 0.407400 0.130020 O\n0.563863 0.907400 0.130020 O\n0.722924 0.127564 0.222567 O\n0.085946 0.013061 0.275016 O\n0.777076 0.627564 0.222567 O\n0.373834 0.133442 0.301988 O\n0.414054 0.513061 0.275016 O\n0.126166 0.633442 0.301988 O\n0.533643 0.260421 0.467574 O\n0.822173 0.171295 0.480647 O\n0.966357 0.760421 0.467574 O\n0.322173 0.328705 0.519353 O\n0.677827 0.671295 0.480647 O\n0.033643 0.239579 0.532426 O\n0.177827 0.828705 0.519353 O\n0.466357 0.739579 0.532426 O\n0.873834 0.366558 0.698012 O\n0.585946 0.486939 0.724984 O\n0.626166 0.866558 0.698012 O\n0.222924 0.372436 0.777433 O\n0.914054 0.986939 0.724984 O\n0.277076 0.872436 0.777433 O\n0.436137 0.092600 0.869980 O\n0.063863 0.592600 0.869980 O\n0.065531 0.175819 0.927708 O\n0.703388 0.103337 0.942309 O\n0.434469 0.675819 0.927708 O\n0.796612 0.603337 0.942309 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Mn-O-P",
"density": 3.596103151604276,
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"volume": 655.2510856102745,
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"formula_full": "Mn12 P8 O32",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -443.25081451,
"energy_per_atom": -8.524054125192308,
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"formation_energy": null,
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"band_gap": 2.8617,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.275000Z",
"spacegroup": 14
}
]
}