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"updated_at": "2021-11-28T01:36:51.540000Z",
"spacegroup": 12
},
{
"id": "mp-704268",
"created_at": "2022-09-04T14:46:29.404024Z",
"structure_string": "Mn36 Ag48 O96\n1.0\n6.413630 -11.108733 0.000000\n6.413630 11.108733 0.000000\n0.000000 0.000000 15.737184\nMn Ag O\n36 48 96\ndirect\n0.041873 0.705813 0.833313 Mn\n0.431774 0.946277 0.530836 Mn\n0.121685 0.667917 0.999831 Mn\n0.336060 0.294187 0.833354 Mn\n0.705813 0.041873 0.166687 Mn\n0.546233 0.878315 0.666498 Mn\n0.236844 0.847927 0.138003 Mn\n0.294187 0.336060 0.166646 Mn\n0.332083 0.453767 0.333165 Mn\n0.630101 0.000000 0.833333 Mn\n0.847927 0.236844 0.861997 Mn\n0.100247 0.281314 0.863496 Mn\n0.000000 0.790626 0.666667 Mn\n0.453767 0.332083 0.666835 Mn\n0.369899 0.369899 0.500000 Mn\n0.053723 0.485497 0.864170 Mn\n0.568226 0.514503 0.802497 Mn\n0.667917 0.121685 0.000169 Mn\n0.181067 0.899753 0.530163 Mn\n0.514503 0.568226 0.197503 Mn\n0.958127 0.663940 0.500021 Mn\n0.790626 0.000000 0.333333 Mn\n0.878315 0.546233 0.333502 Mn\n0.899753 0.181067 0.469837 Mn\n0.152073 0.388918 0.471337 Mn\n0.663940 0.958127 0.499979 Mn\n0.718686 0.818933 0.196829 Mn\n0.388918 0.152073 0.528663 Mn\n0.209374 0.209374 0.000000 Mn\n0.611082 0.763156 0.804670 Mn\n0.485497 0.053723 0.135830 Mn\n0.946277 0.431774 0.469164 Mn\n0.818933 0.718686 0.803171 Mn\n0.281314 0.100247 0.136504 Mn\n0.763156 0.611082 0.195330 Mn\n0.000000 0.630101 0.166667 Mn\n0.369483 0.833271 0.913546 Ag\n0.794509 0.555027 0.981237 Ag\n0.444973 0.239482 0.314571 Ag\n0.228448 0.654471 0.577386 Ag\n0.682934 0.601295 0.592514 Ag\n0.678978 0.297125 0.241098 Ag\n0.961528 0.856239 0.346449 Ag\n0.536211 0.166729 0.753120 Ag\n0.065110 0.065110 0.500000 Ag\n0.398705 0.081639 0.925847 Ag\n0.000000 0.468210 0.666667 Ag\n0.321022 0.618147 0.092235 Ag\n0.468210 0.000000 0.333333 Ag\n0.531790 0.531790 0.000000 Ag\n0.426024 0.771552 0.244053 Ag\n0.573976 0.345529 0.089280 Ag\n0.771552 0.426024 0.755947 Ag\n0.345529 0.573976 0.910720 Ag\n0.317066 0.918361 0.740819 Ag\n0.169823 0.000000 0.833333 Ag\n0.038472 0.894711 0.986884 Ag\n0.381853 0.702875 0.425569 Ag\n0.771107 0.771107 0.000000 Ag\n0.630517 0.463789 0.419787 Ag\n0.934890 0.000000 0.833333 Ag\n0.143761 0.105289 0.679783 Ag\n0.081639 0.398705 0.074153 Ag\n0.166729 0.536211 0.246880 Ag\n0.239482 0.444973 0.685429 Ag\n0.760518 0.205491 0.647904 Ag\n0.856239 0.961528 0.653551 Ag\n0.000000 0.169823 0.166667 Ag\n0.918361 0.317066 0.259181 Ag\n0.702875 0.381853 0.574431 Ag\n0.833271 0.369483 0.086454 Ag\n0.654471 0.228448 0.422614 Ag\n0.463789 0.630517 0.580213 Ag\n0.000000 0.228893 0.666667 Ag\n0.228893 0.000000 0.333333 Ag\n0.000000 0.934890 0.166667 Ag\n0.105289 0.143761 0.320217 Ag\n0.601295 0.682934 0.407486 Ag\n0.830177 0.830177 0.500000 Ag\n0.618147 0.321022 0.907765 Ag\n0.297125 0.678978 0.758902 Ag\n0.205491 0.760518 0.352096 Ag\n0.894711 0.038472 0.013116 Ag\n0.555027 0.794509 0.018763 Ag\n0.911661 0.851512 0.727341 O\n0.945561 0.764073 0.885392 O\n0.148488 0.060149 0.060674 O\n0.060149 0.148488 0.939326 O\n0.939851 0.088339 0.394007 O\n0.259171 0.348412 0.921785 O\n0.605379 0.425290 0.723269 O\n0.999914 0.333452 0.404359 O\n0.235927 0.181488 0.218726 O\n0.088339 0.939851 0.605993 O\n0.105959 0.612945 0.782223 O\n0.120250 0.839162 0.755293 O\n0.089240 0.740829 0.588452 O\n0.954946 0.502260 0.246914 O\n0.000086 0.333538 0.928975 O\n0.425290 0.605379 0.276731 O\n0.651588 0.910760 0.255118 O\n0.764073 0.945561 0.114608 O\n0.807604 0.760170 0.134651 O\n0.272056 0.753940 0.059070 O\n0.592366 0.016200 0.586646 O\n0.493014 0.387055 0.884444 O\n0.348412 0.259171 0.078215 O\n0.192396 0.952566 0.198682 O\n0.818512 0.054439 0.552059 O\n0.170252 0.787071 0.912808 O\n0.280429 0.849583 0.474042 O\n0.717869 0.157238 0.782159 O\n0.574710 0.180090 0.056602 O\n0.753940 0.272056 0.940930 O\n0.481884 0.727944 0.725737 O\n0.054439 0.818512 0.447941 O\n0.683820 0.922811 0.746562 O\n0.476911 0.091450 0.467868 O\n0.718912 0.879750 0.421959 O\n0.452685 0.497740 0.419753 O\n0.829748 0.616820 0.420526 O\n0.922811 0.683820 0.253438 O\n0.333538 0.000086 0.071025 O\n0.506986 0.894041 0.448889 O\n0.333452 0.999914 0.595641 O\n0.787071 0.170252 0.087192 O\n0.077189 0.761009 0.079896 O\n0.316180 0.238991 0.586771 O\n0.387055 0.493014 0.115556 O\n0.518116 0.246060 0.607597 O\n0.423833 0.407634 0.253312 O\n0.047434 0.239830 0.532015 O\n0.727944 0.481884 0.274263 O\n0.879750 0.718912 0.578041 O\n0.181488 0.235927 0.781274 O\n0.383180 0.212929 0.753859 O\n0.719571 0.569154 0.859291 O\n0.430846 0.150417 0.192625 O\n0.614538 0.523089 0.134535 O\n0.157238 0.717869 0.217841 O\n0.908550 0.385462 0.801202 O\n0.281088 0.160838 0.911374 O\n0.616820 0.829748 0.579474 O\n0.849583 0.280429 0.525958 O\n0.910760 0.651588 0.744882 O\n0.819910 0.394621 0.389935 O\n0.547315 0.045054 0.913581 O\n0.407634 0.423833 0.746688 O\n0.523089 0.614538 0.865465 O\n0.983800 0.576167 0.919979 O\n0.842762 0.560631 0.115492 O\n0.246060 0.518116 0.392403 O\n0.851512 0.911661 0.272659 O\n0.497740 0.452685 0.580247 O\n0.569154 0.719571 0.140709 O\n0.839162 0.120250 0.244707 O\n0.239830 0.047434 0.467985 O\n0.666462 0.666548 0.262308 O\n0.612945 0.105959 0.217777 O\n0.180090 0.574710 0.943398 O\n0.385462 0.908550 0.198798 O\n0.761009 0.077189 0.920104 O\n0.045054 0.547315 0.086419 O\n0.760170 0.807604 0.865349 O\n0.091450 0.476911 0.532132 O\n0.212929 0.383180 0.246141 O\n0.502260 0.954946 0.753086 O\n0.740829 0.089240 0.411548 O\n0.150417 0.430846 0.807375 O\n0.576167 0.983800 0.080021 O\n0.560631 0.842762 0.884508 O\n0.160838 0.281088 0.088626 O\n0.394621 0.819910 0.610065 O\n0.666548 0.666462 0.737692 O\n0.282131 0.439369 0.551174 O\n0.238991 0.316180 0.413229 O\n0.439369 0.282131 0.448826 O\n0.894041 0.506986 0.551111 O\n0.952566 0.192396 0.801318 O\n0.016200 0.592366 0.413354 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mn-O",
"density": 6.435950092798424,
"density_atomic": 0.08026885282051278,
"volume": 2242.4638408934734,
"volume_molar": 7.502462721705968,
"formula_full": "Mn36 Ag48 O96",
"formula_reduced": "Mn3(AgO2)4",
"formula_anonymous": "A3B4C8",
"energy": -1161.98302599,
"energy_per_atom": -6.4554612554999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.98302599,
"band_gap": 0.2549000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 108.0065397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.524000Z",
"spacegroup": 152
},
{
"id": "mp-1396064",
"created_at": "2022-09-04T14:46:29.169176Z",
"structure_string": "Li3 Co4 O8\n1.0\n5.683273 0.000000 0.000000\n-2.707147 5.062339 0.000000\n-0.211385 -3.214112 4.826980\nLi Co O\n3 4 8\ndirect\n0.499531 0.001397 0.002616 Li\n0.500433 0.502813 0.501389 Li\n0.499608 0.008929 0.508987 Li\n0.499920 0.500551 0.000524 Co\n0.998502 0.000625 0.002261 Co\n0.999979 0.500877 0.000941 Co\n0.001839 0.502663 0.500584 Co\n0.450841 0.713837 0.788731 O\n0.997014 0.267286 0.788138 O\n0.970699 0.730713 0.778053 O\n0.495057 0.271781 0.778198 O\n0.504653 0.728031 0.221776 O\n0.029104 0.270900 0.223813 O\n0.002574 0.734339 0.213892 O\n0.548980 0.287816 0.213011 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.5980932861970105,
"density_atomic": 0.10801051010190599,
"volume": 138.87537412653424,
"volume_molar": 5.575513673917676,
"formula_full": "Li3 Co4 O8",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -61.75917294,
"energy_per_atom": -4.117278196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -49.71117294,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9743329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.712000Z",
"spacegroup": 2
}
]
}