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{
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"results": [
{
"id": "mp-1177674",
"created_at": "2022-09-04T14:46:31.476683Z",
"structure_string": "Li12 Mn16 O32\n1.0\n-8.357872 0.000000 0.000000\n-0.033080 -8.888038 0.000000\n4.120207 4.426721 8.123742\nLi Mn O\n12 16 32\ndirect\n0.749940 0.237412 0.000557 Li\n0.627053 0.880461 0.750851 Li\n0.125105 0.873324 0.750723 Li\n0.624620 0.374745 0.749256 Li\n0.249643 0.736280 0.999074 Li\n0.122328 0.365684 0.748013 Li\n0.500463 0.514079 0.503491 Li\n0.999394 0.985637 0.496264 Li\n0.872567 0.615966 0.248527 Li\n0.374974 0.624756 0.249709 Li\n0.875535 0.123219 0.251250 Li\n0.377534 0.132650 0.251565 Li\n0.374513 0.123972 0.749496 Mn\n0.000648 0.500423 0.500942 Mn\n0.249620 0.749522 0.499748 Mn\n0.125502 0.375082 0.250271 Mn\n0.750186 0.749696 0.500047 Mn\n0.250257 0.249707 0.500125 Mn\n0.498940 0.998392 0.999703 Mn\n0.874849 0.624908 0.750001 Mn\n0.499320 0.998165 0.499120 Mn\n0.749686 0.249531 0.499822 Mn\n0.002912 0.998788 0.001510 Mn\n0.624862 0.874171 0.249634 Mn\n0.250066 0.250346 0.999957 Mn\n0.500922 0.498681 0.999397 Mn\n0.750105 0.750361 0.000046 Mn\n0.998545 0.498643 0.999605 Mn\n0.482070 0.250073 0.988479 O\n0.378938 0.909974 0.757442 O\n0.982246 0.749888 0.988983 O\n0.599228 0.117895 0.739281 O\n0.234423 0.501330 0.488884 O\n0.240631 0.473501 0.999026 O\n0.870667 0.839572 0.743046 O\n0.150005 0.130346 0.760509 O\n0.741331 0.974453 0.999782 O\n0.370566 0.338167 0.742007 O\n0.991326 0.725412 0.499582 O\n0.650622 0.630266 0.761076 O\n0.265561 0.997911 0.511151 O\n0.900598 0.380224 0.260720 O\n0.490929 0.220760 0.499226 O\n0.119576 0.588830 0.242151 O\n0.879163 0.409959 0.757107 O\n0.508687 0.773296 0.500336 O\n0.099633 0.621375 0.740177 O\n0.733501 0.999193 0.488083 O\n0.350008 0.370740 0.239558 O\n0.009193 0.277979 0.500820 O\n0.630290 0.659641 0.257181 O\n0.259054 0.029918 0.000898 O\n0.849174 0.871122 0.238930 O\n0.130482 0.161068 0.258282 O\n0.758339 0.528873 0.000286 O\n0.766338 0.499980 0.511872 O\n0.400154 0.876801 0.259791 O\n0.018072 0.249068 0.011613 O\n0.619290 0.088913 0.242471 O\n0.517669 0.749057 0.010957 O\n",
"nsites": 60,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.056689598243908,
"density_atomic": 0.09942452153383216,
"volume": 603.4728563373897,
"volume_molar": 6.0569974761716985,
"formula_full": "Li12 Mn16 O32",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -451.75544368,
"energy_per_atom": -7.529257394666667,
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"band_gap": 0.0,
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"total_magnetization": 60.0002722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.405000Z",
"spacegroup": 1
},
{
"id": "mp-31909",
"created_at": "2022-09-04T14:45:27.528949Z",
"structure_string": "Ta8 Mn12 O32\n1.0\n-5.706106 5.706106 4.973795\n5.706106 -5.706106 4.973795\n5.706106 5.706106 -4.973795\nTa Mn O\n8 12 32\ndirect\n0.808535 0.428381 0.227925 Ta\n0.678381 0.950455 0.119845 Ta\n0.830610 0.558535 0.880155 Ta\n0.200455 0.580610 0.772075 Ta\n0.441465 0.321619 0.272075 Ta\n0.571619 0.799545 0.380155 Ta\n0.419390 0.191465 0.619845 Ta\n0.049545 0.169390 0.727925 Ta\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.265255 0.856964 0.182529 Mn\n0.106964 0.424435 0.091709 Mn\n0.332726 0.015255 0.908291 Mn\n0.674435 0.082726 0.817471 Mn\n0.984745 0.893036 0.317471 Mn\n0.143036 0.325565 0.408291 Mn\n0.917274 0.734745 0.591709 Mn\n0.575565 0.667274 0.682529 Mn\n0.829219 0.445907 0.034157 O\n0.695907 0.161749 0.116688 O\n0.045061 0.579219 0.883312 O\n0.411749 0.795061 0.965843 O\n0.420781 0.304093 0.465843 O\n0.554093 0.588251 0.383312 O\n0.204939 0.170781 0.616688 O\n0.838251 0.954939 0.534157 O\n0.932900 0.066792 0.258775 O\n0.316792 0.558017 0.633892 O\n0.924125 0.682900 0.366108 O\n0.808017 0.674125 0.741225 O\n0.317100 0.683208 0.241225 O\n0.933208 0.191983 0.866108 O\n0.325875 0.067100 0.133892 O\n0.441983 0.075875 0.758775 O\n0.540565 0.355433 0.108975 O\n0.605433 0.996458 0.314868 O\n0.681590 0.290565 0.685132 O\n0.246458 0.431590 0.891025 O\n0.105446 0.028462 0.818703 O\n0.278462 0.959760 0.423016 O\n0.536744 0.855446 0.576984 O\n0.209760 0.286744 0.181297 O\n0.144554 0.721538 0.681297 O\n0.971538 0.790240 0.076984 O\n0.713256 0.894554 0.923016 O\n0.040240 0.463256 0.318703 O\n0.003542 0.318410 0.608975 O\n0.568410 0.459435 0.814868 O\n0.644567 0.753542 0.185132 O\n0.709435 0.394567 0.391025 O\n",
"nsites": 52,
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"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 6.71316414754598,
"density_atomic": 0.08027416571750016,
"volume": 647.7800116042033,
"volume_molar": 7.50196617575951,
"formula_full": "Ta8 Mn12 O32",
"formula_reduced": "Ta2Mn3O8",
"formula_anonymous": "A2B3C8",
"energy": -506.06278416,
"energy_per_atom": -9.731976618461537,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -464.06278416,
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"is_magnetic": true,
"total_magnetization": 60.0002803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.983000Z",
"spacegroup": 88
},
{
"id": "mp-1176688",
"created_at": "2022-09-04T14:43:41.530968Z",
"structure_string": "Li12 Fe12 Si12 O48\n1.0\n5.485882 0.000000 0.000000\n0.000000 8.264865 0.000000\n0.000000 0.000000 18.762459\nLi Fe Si O\n12 12 12 48\ndirect\n0.482796 0.172903 0.417378 Li\n0.017204 0.672903 0.417378 Li\n0.500000 0.829539 0.250000 Li\n0.000000 0.329538 0.250000 Li\n0.517204 0.172903 0.082622 Li\n0.982796 0.672903 0.082622 Li\n0.482796 0.827097 0.917378 Li\n0.017204 0.327097 0.917378 Li\n0.500000 0.170461 0.750000 Li\n0.000000 0.670461 0.750000 Li\n0.517204 0.827097 0.582622 Li\n0.982796 0.327097 0.582622 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.992941 0.001355 0.333100 Fe\n0.507059 0.501355 0.333100 Fe\n0.007059 0.001355 0.166900 Fe\n0.492941 0.501355 0.166900 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.992941 0.998645 0.833100 Fe\n0.507059 0.498645 0.833100 Fe\n0.007059 0.998645 0.666900 Fe\n0.492941 0.498645 0.666900 Fe\n0.499737 0.847297 0.417291 Si\n0.000263 0.347297 0.417291 Si\n0.500000 0.153920 0.250000 Si\n0.000000 0.653920 0.250000 Si\n0.500263 0.847297 0.082709 Si\n0.999737 0.347297 0.082709 Si\n0.499737 0.152703 0.917291 Si\n0.000263 0.652703 0.917291 Si\n0.500000 0.846080 0.750000 Si\n0.000000 0.346080 0.750000 Si\n0.500263 0.152703 0.582709 Si\n0.999737 0.652703 0.582709 Si\n0.000996 0.763532 0.511347 O\n0.500996 0.736468 0.488653 O\n0.999004 0.236468 0.488653 O\n0.756104 0.473500 0.416689 O\n0.238337 0.471805 0.416885 O\n0.261663 0.971805 0.416885 O\n0.743896 0.973500 0.416689 O\n0.492817 0.734699 0.346242 O\n0.007183 0.234699 0.346242 O\n0.492082 0.264956 0.321717 O\n0.007918 0.764956 0.321717 O\n0.233282 0.527635 0.250071 O\n0.766718 0.527635 0.249929 O\n0.733282 0.027635 0.249929 O\n0.266718 0.027635 0.250071 O\n0.507918 0.264956 0.178283 O\n0.992082 0.764956 0.178283 O\n0.507183 0.734699 0.153758 O\n0.992817 0.234699 0.153758 O\n0.243896 0.473500 0.083311 O\n0.761663 0.471805 0.083115 O\n0.738337 0.971805 0.083115 O\n0.256104 0.973500 0.083311 O\n0.499004 0.736468 0.011347 O\n0.000996 0.236468 0.011347 O\n0.500996 0.263532 0.988653 O\n0.999004 0.763532 0.988653 O\n0.756104 0.526500 0.916689 O\n0.238337 0.528195 0.916885 O\n0.261663 0.028195 0.916885 O\n0.743896 0.026500 0.916689 O\n0.492817 0.265301 0.846242 O\n0.007183 0.765301 0.846242 O\n0.492082 0.735044 0.821717 O\n0.007918 0.235044 0.821717 O\n0.766718 0.472365 0.749929 O\n0.233282 0.472365 0.750071 O\n0.266718 0.972365 0.750071 O\n0.733282 0.972365 0.749929 O\n0.507918 0.735044 0.678283 O\n0.992082 0.235044 0.678283 O\n0.507183 0.265301 0.653758 O\n0.992817 0.765301 0.653758 O\n0.243896 0.526500 0.583311 O\n0.761663 0.528195 0.583115 O\n0.738337 0.028195 0.583115 O\n0.256104 0.026500 0.583311 O\n0.499004 0.263532 0.511347 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.627631262116121,
"density_atomic": 0.0987432242156279,
"volume": 850.6912820323471,
"volume_molar": 6.098788861551968,
"formula_full": "Li12 Fe12 Si12 O48",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -637.04045021,
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"energy_uncorrected": -576.99245021,
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"updated_at": "2021-11-28T01:36:16.784000Z",
"spacegroup": 60
},
{
"id": "mp-715333",
"created_at": "2022-09-04T14:40:29.956763Z",
"structure_string": "Fe14 O16\n1.0\n6.087029 0.000000 0.000000\n3.020336 5.372657 0.000000\n3.022969 1.737784 10.149232\nFe O\n14 16\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.260244 0.243938 0.748428 Fe\n0.739756 0.756062 0.251572 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.751032 0.257661 0.750005 Fe\n0.248968 0.742339 0.249995 Fe\n0.241702 0.751349 0.751797 Fe\n0.758298 0.248651 0.248203 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.878711 0.854668 0.382378 O\n0.383014 0.354240 0.881217 O\n0.121289 0.145332 0.617622 O\n0.616986 0.645760 0.118783 O\n0.145679 0.614233 0.616199 O\n0.645639 0.119656 0.116024 O\n0.376221 0.841058 0.379757 O\n0.885456 0.344221 0.880925 O\n0.371077 0.373122 0.392177 O\n0.865078 0.879493 0.891469 O\n0.628923 0.626878 0.607823 O\n0.134922 0.120507 0.108531 O\n0.623779 0.158942 0.620243 O\n0.114544 0.655779 0.119075 O\n0.854321 0.385767 0.383801 O\n0.354361 0.880344 0.883976 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.192107005723737,
"density_atomic": 0.09038442270046694,
"volume": 331.91560120287204,
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"formula_full": "Fe14 O16",
"formula_reduced": "Fe7O8",
"formula_anonymous": "A7B8",
"energy": -242.56326735,
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"updated_at": "2021-11-28T01:34:53.763000Z",
"spacegroup": 2
},
{
"id": "mp-1173278",
"created_at": "2022-09-04T14:45:27.140927Z",
"structure_string": "Sr2 La14 Mg4 Fe12 O45\n1.0\n5.672874 0.000939 0.004951\n0.000982 5.606939 0.003612\n0.020566 0.035810 31.641900\nSr La Mg Fe O\n2 14 4 12 45\ndirect\n0.026506 0.016146 0.189389 Sr\n0.025818 0.017165 0.438458 Sr\n0.035022 0.011232 0.686213 La\n0.034965 0.009636 0.937968 La\n0.470885 0.509821 0.061987 La\n0.460127 0.509750 0.812321 La\n0.474271 0.507802 0.311631 La\n0.469481 0.513963 0.562349 La\n0.531707 0.488906 0.440172 La\n0.534093 0.491988 0.190701 La\n0.535772 0.487872 0.686234 La\n0.536252 0.489309 0.938009 La\n0.957337 0.983321 0.310761 La\n0.958227 0.980011 0.061610 La\n0.959620 0.991141 0.812252 La\n0.956915 0.978180 0.561769 La\n0.004352 0.505494 0.994420 Mg\n0.003664 0.507657 0.245624 Mg\n0.004189 0.507468 0.630715 Mg\n0.002836 0.506445 0.495405 Mg\n0.498563 0.997685 0.001621 Fe\n0.498561 0.002804 0.124463 Fe\n0.496755 0.000866 0.251497 Fe\n0.497564 0.000026 0.373995 Fe\n0.498560 0.999079 0.749700 Fe\n0.499268 0.998582 0.623387 Fe\n0.499199 0.002285 0.501408 Fe\n0.498657 0.999667 0.875120 Fe\n0.000987 0.506791 0.129817 Fe\n0.001369 0.507762 0.379556 Fe\n0.997531 0.502327 0.750202 Fe\n0.997900 0.502061 0.874792 Fe\n0.019194 0.416073 0.812850 O\n0.215761 0.772502 0.014783 O\n0.217376 0.764190 0.109692 O\n0.221085 0.772749 0.263515 O\n0.215918 0.764812 0.358808 O\n0.219713 0.771499 0.515261 O\n0.210433 0.793368 0.863909 O\n0.215875 0.775259 0.610755 O\n0.211269 0.790056 0.762104 O\n0.284757 0.291412 0.131323 O\n0.286796 0.292709 0.381338 O\n0.287812 0.289397 0.244231 O\n0.287325 0.284872 0.632987 O\n0.288937 0.289867 0.887469 O\n0.290957 0.289631 0.492837 O\n0.290792 0.290193 0.738122 O\n0.288358 0.284877 0.993557 O\n0.491869 0.922022 0.186705 O\n0.490277 0.916323 0.436334 O\n0.478942 0.913217 0.686400 O\n0.476428 0.913453 0.939302 O\n0.516412 0.076703 0.063156 O\n0.512723 0.075884 0.313129 O\n0.523251 0.087822 0.812695 O\n0.519530 0.085378 0.562909 O\n0.723689 0.716573 0.263313 O\n0.724162 0.708913 0.014573 O\n0.729747 0.712075 0.109621 O\n0.730945 0.712780 0.358714 O\n0.707274 0.711619 0.762310 O\n0.721947 0.713629 0.514309 O\n0.724082 0.708905 0.610157 O\n0.706580 0.710145 0.863862 O\n0.790056 0.223165 0.128898 O\n0.781206 0.224337 0.246235 O\n0.791764 0.223394 0.377846 O\n0.785023 0.218577 0.495074 O\n0.794160 0.209207 0.632760 O\n0.789758 0.208679 0.738158 O\n0.786789 0.208317 0.887630 O\n0.794373 0.207707 0.993516 O\n0.962798 0.577397 0.186390 O\n0.971963 0.592528 0.690179 O\n0.974245 0.589848 0.935042 O\n0.964797 0.579196 0.436191 O\n",
"nsites": 77,
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"elements": [
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"La",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O-Sr",
"density": 5.951608316101611,
"density_atomic": 0.07650675432626737,
"volume": 1006.4470866406011,
"volume_molar": 7.871384445768332,
"formula_full": "Sr2 La14 Mg4 Fe12 O45",
"formula_reduced": "Sr2La14Mg4(Fe4O15)3",
"formula_anonymous": "A2B4C12D14E45",
"energy": -624.5912678999999,
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"spacegroup": 1
},
{
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"id": "mp-1049284",
"created_at": "2022-09-04T14:46:29.654596Z",
"structure_string": "Mg6 Fe12 O24\n1.0\n3.013135 -5.218903 0.000000\n3.013135 5.218903 0.000000\n0.000000 0.000000 14.755897\nMg Fe O\n6 12 24\ndirect\n0.333333 0.666667 0.953962 Mg\n0.000000 0.000000 0.624222 Mg\n0.000000 0.000000 0.996655 Mg\n0.666667 0.333333 0.292089 Mg\n0.333333 0.666667 0.710663 Mg\n0.000000 0.000000 0.374944 Mg\n0.835767 0.671534 0.833807 Fe\n0.328466 0.164233 0.833807 Fe\n0.500369 0.000737 0.500866 Fe\n0.835767 0.164233 0.833807 Fe\n0.666667 0.333333 0.668382 Fe\n0.999263 0.499631 0.500866 Fe\n0.168199 0.336398 0.167026 Fe\n0.500369 0.499631 0.500866 Fe\n0.168199 0.831801 0.167026 Fe\n0.333333 0.666667 0.335262 Fe\n0.663602 0.831801 0.167026 Fe\n0.666667 0.333333 0.043713 Fe\n0.689830 0.844915 0.909586 O\n0.000000 0.000000 0.758134 O\n0.155085 0.844915 0.909586 O\n0.155085 0.310170 0.909586 O\n0.514774 0.029548 0.753828 O\n0.359917 0.179959 0.579557 O\n0.514774 0.485226 0.753828 O\n0.666667 0.333333 0.913128 O\n0.820041 0.179959 0.579557 O\n0.666667 0.333333 0.426456 O\n0.970452 0.485226 0.753828 O\n0.820041 0.640083 0.579557 O\n0.179871 0.359742 0.419812 O\n0.027670 0.513835 0.246957 O\n0.179871 0.820129 0.419812 O\n0.333333 0.666667 0.573946 O\n0.333333 0.666667 0.092759 O\n0.486165 0.513835 0.246957 O\n0.640258 0.820129 0.419812 O\n0.486165 0.972330 0.246957 O\n0.841130 0.682259 0.087843 O\n0.000000 0.000000 0.237984 O\n0.841130 0.158870 0.087843 O\n0.317741 0.158870 0.087843 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.293592744603761,
"density_atomic": 0.0905015181468607,
"volume": 464.0806127897744,
"volume_molar": 6.6541875576358995,
"formula_full": "Mg6 Fe12 O24",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -317.67279985,
"energy_per_atom": -7.563638091666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.11279985,
"band_gap": 1.4131999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0007672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.025000Z",
"spacegroup": 156
}
]
}