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{
"id": "mp-758402",
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"structure_string": "La11 V12 O36\n1.0\n-7.909699 0.000000 0.000000\n3.909727 8.837105 0.000000\n-0.021354 -3.480786 -10.599369\nLa V O\n11 12 36\ndirect\n0.940897 0.842446 0.592401 La\n0.603565 0.174002 0.925314 La\n0.729357 0.495663 0.745833 La\n0.097008 0.181409 0.931664 La\n0.769869 0.515875 0.258200 La\n0.437027 0.846090 0.597606 La\n0.571986 0.154689 0.403330 La\n0.235789 0.490612 0.739916 La\n0.267417 0.508621 0.255792 La\n0.065591 0.156454 0.406482 La\n0.387127 0.822200 0.077085 La\n0.670335 0.834087 0.837647 V\n0.834818 0.168306 0.667525 V\n0.830570 0.155154 0.166029 V\n0.335010 0.167127 0.666450 V\n0.161211 0.837333 0.840533 V\n0.500887 0.499258 0.497694 V\n0.669563 0.833217 0.329907 V\n0.506566 0.506890 0.000022 V\n0.332213 0.164871 0.165381 V\n0.000893 0.501002 0.500623 V\n0.166524 0.833077 0.331578 V\n0.995992 0.505765 0.003464 V\n0.936398 0.308993 0.848903 O\n0.789317 0.037046 0.985030 O\n0.897935 0.784272 0.810947 O\n0.736875 0.484463 0.962086 O\n0.903856 0.374017 0.618938 O\n0.545663 0.678032 0.940303 O\n0.765827 0.965584 0.720117 O\n0.437638 0.878991 0.841400 O\n0.580504 0.155728 0.702276 O\n0.913218 0.827726 0.369196 O\n0.775851 0.550368 0.504591 O\n0.397980 0.361056 0.820782 O\n0.537933 0.637829 0.681807 O\n0.734992 0.031077 0.487648 O\n0.869285 0.302179 0.342812 O\n0.120827 0.650426 0.895102 O\n0.780817 0.993368 0.234592 O\n0.455611 0.311158 0.562326 O\n0.547528 0.689723 0.436087 O\n0.211747 0.022288 0.772567 O\n0.875693 0.344183 0.106069 O\n0.581429 0.626656 0.179159 O\n0.462390 0.360164 0.314933 O\n0.268689 0.970063 0.514281 O\n0.135565 0.703867 0.660395 O\n0.560043 0.113096 0.156103 O\n0.423675 0.842225 0.297789 O\n0.088090 0.177966 0.630878 O\n0.224863 0.449702 0.492197 O\n0.251148 0.039858 0.286493 O\n0.429433 0.308405 0.050589 O\n0.097387 0.633385 0.387248 O\n0.103674 0.216345 0.174074 O\n0.246144 0.489360 0.031267 O\n0.223414 0.978736 0.004349 O\n0.075612 0.680544 0.159219 O\n",
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"formula_full": "La11 V12 O36",
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"spacegroup": 1
},
{
"id": "mp-530455",
"created_at": "2022-09-04T14:42:52.276209Z",
"structure_string": "La24 Mn22 O72\n1.0\n11.283875 0.046264 0.000000\n5.665056 5.599771 0.000000\n0.000000 0.000000 23.590963\nLa Mn O\n24 22 72\ndirect\n0.010837 0.507290 0.084913 La\n0.010384 0.509467 0.415700 La\n0.031181 0.511740 0.744027 La\n0.485254 0.989792 0.247723 La\n0.466139 0.024401 0.587377 La\n0.481322 0.007707 0.918100 La\n0.018678 0.992293 0.415234 La\n0.014746 0.010208 0.085610 La\n0.033861 0.975599 0.745956 La\n0.489163 0.492710 0.248420 La\n0.468819 0.488260 0.589306 La\n0.489616 0.490533 0.917634 La\n0.531181 0.511740 0.089306 La\n0.510384 0.509467 0.417634 La\n0.510837 0.507290 0.748420 La\n0.966139 0.024401 0.245956 La\n0.985254 0.989792 0.585610 La\n0.981322 0.007707 0.915234 La\n0.518678 0.992293 0.418100 La\n0.533861 0.975599 0.087377 La\n0.514746 0.010208 0.747723 La\n0.968819 0.488260 0.244027 La\n0.989163 0.492710 0.584913 La\n0.989616 0.490533 0.915700 La\n0.250000 0.000000 0.166667 Mn\n0.246414 0.000319 0.500393 Mn\n0.253586 0.999681 0.832940 Mn\n0.253639 0.996312 0.000221 Mn\n0.246361 0.003688 0.333112 Mn\n0.250000 0.000000 0.666667 Mn\n0.246918 0.500426 0.330901 Mn\n0.250000 0.500000 0.166667 Mn\n0.253082 0.499574 0.002432 Mn\n0.246041 0.501080 0.498059 Mn\n0.253959 0.498920 0.835274 Mn\n0.753639 0.996312 0.833112 Mn\n0.750000 0.000000 0.166667 Mn\n0.746361 0.003688 0.500221 Mn\n0.750000 0.000000 0.666667 Mn\n0.753586 0.999681 0.000393 Mn\n0.746414 0.000319 0.332940 Mn\n0.746918 0.500426 0.502432 Mn\n0.753082 0.499574 0.830901 Mn\n0.753959 0.498920 0.998059 Mn\n0.746041 0.501080 0.335274 Mn\n0.750000 0.500000 0.666667 Mn\n0.199344 0.079144 0.084263 O\n0.201431 0.077438 0.417197 O\n0.207862 0.079317 0.749571 O\n0.211092 0.280099 0.318276 O\n0.204493 0.288334 0.179728 O\n0.215390 0.280107 0.512110 O\n0.210505 0.270283 0.653194 O\n0.224929 0.277200 0.848749 O\n0.219892 0.274827 0.985537 O\n0.001829 0.776803 0.347099 O\n0.981599 0.812725 0.679917 O\n0.007314 0.777896 0.014697 O\n-0.000810 0.795284 0.154185 O\n0.003761 0.783262 0.820396 O\n0.997253 0.782063 0.483827 O\n0.278916 0.420916 0.416697 O\n0.279349 0.415878 0.085121 O\n0.284161 0.431646 0.757602 O\n0.220651 0.584122 0.248212 O\n0.215839 0.568354 0.575731 O\n0.221084 0.579084 0.916637 O\n0.492686 0.222104 0.318636 O\n0.500810 0.204716 0.179148 O\n0.502747 0.217937 0.849507 O\n0.496239 0.216738 0.512937 O\n0.518401 0.187275 0.653416 O\n0.498171 0.223197 0.986235 O\n0.280108 0.725173 0.347797 O\n0.288908 0.719901 0.015057 O\n0.295507 0.711666 0.153605 O\n0.275071 0.722800 0.484585 O\n0.289495 0.729717 0.680139 O\n0.284610 0.719893 0.821223 O\n0.699344 0.079144 0.749070 O\n0.707862 0.079317 0.083762 O\n0.701431 0.077438 0.416137 O\n0.300656 0.920856 0.249070 O\n0.292138 0.920683 0.583762 O\n0.298569 0.922562 0.916137 O\n0.715390 0.280107 0.321223 O\n0.710505 0.270283 0.180139 O\n0.711092 0.280099 0.515057 O\n0.704493 0.288334 0.653605 O\n0.719892 0.274827 0.847797 O\n0.724929 0.277200 0.984585 O\n0.503761 0.783262 0.012937 O\n0.481599 0.812725 0.153416 O\n0.497253 0.782063 0.349507 O\n0.499190 0.795284 0.679148 O\n0.507314 0.777896 0.818636 O\n0.501829 0.776803 0.486235 O\n0.778916 0.420916 0.416637 O\n0.779349 0.415878 0.748212 O\n0.784161 0.431646 0.075731 O\n0.720651 0.584122 0.585121 O\n0.715839 0.568354 0.257602 O\n0.721084 0.579084 0.916697 O\n0.998171 0.223197 0.847099 O\n0.996239 0.216738 0.320396 O\n0.018401 0.187275 0.179917 O\n0.992686 0.222104 0.514697 O\n1.000810 0.204716 0.654185 O\n0.002747 0.217937 0.983827 O\n0.780108 0.725173 0.485537 O\n0.775071 0.722800 0.348749 O\n0.784610 0.719893 0.012110 O\n0.789495 0.729717 0.153194 O\n0.795507 0.711666 0.679728 O\n0.788908 0.719901 0.818276 O\n0.800656 0.920856 0.584263 O\n0.792138 0.920683 0.249571 O\n0.798569 0.922562 0.917197 O\n",
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"formula_full": "La24 Mn22 O72",
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{
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"created_at": "2022-09-04T14:39:30.357967Z",
"structure_string": "Sr24 Ru22 O72\n1.0\n23.482401 0.000000 0.000000\n0.000000 8.054280 0.000000\n0.000000 7.896259 8.065942\nSr Ru O\n24 22 72\ndirect\n0.080500 0.513854 0.246083 Sr\n0.749798 0.502557 0.248392 Sr\n0.419003 0.511196 0.245848 Sr\n0.753736 0.983891 0.257857 Sr\n0.081036 0.992454 0.254515 Sr\n0.419561 0.013252 0.244681 Sr\n0.918964 0.007546 0.745485 Sr\n0.580439 0.986748 0.755319 Sr\n0.246264 0.016109 0.742143 Sr\n0.750202 0.502557 0.748392 Sr\n0.419500 0.513854 0.746083 Sr\n0.080997 0.511196 0.745848 Sr\n0.580997 0.488804 0.754152 Sr\n0.919500 0.486146 0.753917 Sr\n0.250202 0.497443 0.751608 Sr\n0.080439 0.013252 0.744681 Sr\n0.746264 0.983891 0.757857 Sr\n0.418964 0.992454 0.754515 Sr\n0.919561 0.986748 0.255319 Sr\n0.581036 0.007546 0.245485 Sr\n0.253736 0.016109 0.242143 Sr\n0.580500 0.486146 0.253917 Sr\n0.919003 0.488804 0.254152 Sr\n0.249798 0.497443 0.251608 Sr\n0.000000 0.000000 0.500000 Ru\n0.666092 0.998188 0.499474 Ru\n0.333908 0.001812 0.500526 Ru\n0.165824 0.002296 0.499062 Ru\n0.834176 0.997704 0.500938 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.165058 0.498201 0.001502 Ru\n0.834942 0.501799 0.998498 Ru\n0.327945 0.513523 0.994488 Ru\n0.672055 0.486477 0.005512 Ru\n0.334176 0.002296 0.999062 Ru\n0.000000 0.000000 0.000000 Ru\n0.665824 0.997704 0.000938 Ru\n0.166092 0.001812 0.000526 Ru\n0.833908 0.998188 0.999474 Ru\n0.500000 0.000000 0.000000 Ru\n0.665058 0.501799 0.498498 Ru\n0.334942 0.498201 0.501502 Ru\n0.172055 0.513523 0.494488 Ru\n0.827945 0.486477 0.505512 Ru\n0.500000 0.500000 0.500000 Ru\n0.083778 0.089653 0.458228 O\n0.750024 0.070397 0.465287 O\n0.415993 0.085361 0.462295 O\n0.015839 0.746913 0.001963 O\n0.816953 0.748239 0.000121 O\n0.674038 0.741159 0.002821 O\n0.484816 0.777633 0.997765 O\n0.151390 0.752885 0.000474 O\n0.348709 0.749317 0.001359 O\n0.984671 0.246017 0.248661 O\n0.848012 0.244143 0.252083 O\n0.327655 0.256060 0.245546 O\n0.651916 0.249433 0.248422 O\n0.182463 0.249073 0.249872 O\n0.511668 0.215811 0.274475 O\n0.082572 0.423035 0.038110 O\n0.753391 0.408410 0.044381 O\n0.526308 0.530436 0.987378 O\n0.473692 0.469564 0.012622 O\n0.917428 0.576965 0.961890 O\n0.246609 0.591590 0.955619 O\n0.015329 0.753983 0.751339 O\n0.817537 0.750927 0.750128 O\n0.488332 0.784189 0.725525 O\n0.151988 0.755857 0.747917 O\n0.672345 0.743940 0.754454 O\n0.348084 0.750567 0.751578 O\n0.984161 0.253087 0.998037 O\n0.183047 0.251761 0.999879 O\n0.848610 0.247115 0.999526 O\n0.651291 0.250683 0.998641 O\n0.515184 0.222367 0.002235 O\n0.325962 0.258841 0.997179 O\n0.749976 0.070397 0.965287 O\n0.416222 0.089653 0.958228 O\n0.084007 0.085361 0.962295 O\n0.916222 0.910347 0.541772 O\n0.584007 0.914639 0.537705 O\n0.249976 0.929603 0.534713 O\n0.015184 0.777633 0.497765 O\n0.825962 0.741159 0.502821 O\n0.484161 0.746913 0.501963 O\n0.151291 0.749317 0.501359 O\n0.683047 0.748239 0.500121 O\n0.348610 0.752885 0.500474 O\n0.172345 0.256060 0.745546 O\n0.988332 0.215811 0.774475 O\n0.848084 0.249433 0.748422 O\n0.515329 0.246017 0.748661 O\n0.317537 0.249073 0.749872 O\n0.651988 0.244143 0.752083 O\n0.973692 0.530436 0.487378 O\n0.746609 0.408410 0.544381 O\n0.417428 0.423035 0.538110 O\n0.582572 0.576965 0.461890 O\n0.026308 0.469564 0.512622 O\n0.253391 0.591590 0.455619 O\n0.827655 0.743940 0.254454 O\n0.011668 0.784189 0.225525 O\n0.682463 0.750927 0.250128 O\n0.484671 0.753983 0.251339 O\n0.348012 0.755857 0.247917 O\n0.151916 0.750567 0.251578 O\n0.174038 0.258841 0.497179 O\n0.984816 0.222367 0.502235 O\n0.651390 0.247115 0.499526 O\n0.848709 0.250683 0.498641 O\n0.515839 0.253087 0.498037 O\n0.316953 0.251761 0.499879 O\n0.915993 0.914639 0.037705 O\n0.583778 0.910347 0.041772 O\n0.250024 0.929603 0.034713 O\n",
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{
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{
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"updated_at": "2021-11-28T01:38:08.069000Z",
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{
"id": "mp-695298",
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{
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"spacegroup": 12
},
{
"id": "mp-531021",
"created_at": "2022-09-04T14:48:27.511292Z",
"structure_string": "Li11 Mn13 O32\n1.0\n5.833048 5.881996 0.000000\n-5.833048 5.881996 0.000000\n0.000000 5.784373 8.286199\nLi Mn O\n11 13 32\ndirect\n0.428471 0.428471 0.885041 Li\n0.929090 0.929090 0.880089 Li\n0.176650 0.681833 0.378673 Li\n0.752189 0.247811 0.000000 Li\n0.823350 0.318167 0.621327 Li\n0.000000 0.000000 0.500000 Li\n0.681833 0.176650 0.378673 Li\n0.070910 0.070910 0.119911 Li\n0.247811 0.752189 0.000000 Li\n0.318167 0.823350 0.621327 Li\n0.571529 0.571529 0.114959 Li\n0.751053 0.751053 0.502929 Mn\n0.623368 0.878208 0.247835 Mn\n0.500000 0.500000 0.500000 Mn\n0.121792 0.376632 0.752165 Mn\n0.248947 0.248947 0.497071 Mn\n0.125509 0.375167 0.249196 Mn\n0.500000 0.000000 0.000000 Mn\n0.624833 0.874491 0.750804 Mn\n0.376632 0.121792 0.752165 Mn\n0.878208 0.623368 0.247835 Mn\n0.000000 0.500000 0.000000 Mn\n0.874491 0.624833 0.750804 Mn\n0.375167 0.125509 0.249196 Mn\n0.852691 0.852691 0.264887 O\n0.517717 0.739098 0.488158 O\n0.628289 0.628289 0.267034 O\n0.371711 0.371711 0.732966 O\n0.013306 0.279928 0.977049 O\n0.260902 0.482283 0.511842 O\n0.147309 0.147309 0.735113 O\n0.898618 0.393419 0.749135 O\n0.357711 0.357711 0.260840 O\n0.032146 0.260366 0.481514 O\n0.720072 0.986694 0.022951 O\n0.493260 0.220092 0.019962 O\n0.143755 0.143755 0.252540 O\n0.391610 0.893163 0.238006 O\n0.608390 0.106837 0.761994 O\n0.856245 0.856245 0.747460 O\n0.967854 0.739634 0.518486 O\n0.739634 0.967854 0.518486 O\n0.506740 0.779908 0.980038 O\n0.279928 0.013306 0.977049 O\n0.642289 0.642289 0.739160 O\n0.393419 0.898618 0.749135 O\n0.101382 0.606581 0.250865 O\n0.220092 0.493260 0.019962 O\n0.739098 0.517717 0.488158 O\n0.986694 0.720072 0.022951 O\n0.893163 0.391610 0.238006 O\n0.106837 0.608390 0.761994 O\n0.779908 0.506740 0.980038 O\n0.482283 0.260902 0.511842 O\n0.606581 0.101382 0.250865 O\n0.260366 0.032146 0.481514 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8039079340230963,
"density_atomic": 0.09848779112311952,
"volume": 568.5983954091776,
"volume_molar": 6.114606380471795,
"formula_full": "Li11 Mn13 O32",
"formula_reduced": "Li11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -412.59899564,
"energy_per_atom": -7.367839207857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.93099564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.255000Z",
"spacegroup": 12
}
]
}