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{
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{
"id": "mp-10037",
"created_at": "2022-09-04T14:46:06.178048Z",
"structure_string": "Al1 Co3 C1\n1.0\n3.722911 0.000000 0.000000\n0.000000 3.722911 0.000000\n0.000000 0.000000 3.722911\nAl Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 C\n",
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"Co",
"C"
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"volume": 51.59979334082594,
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"formula_full": "Al1 Co3 C1",
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{
"id": "mp-1003735",
"created_at": "2022-09-04T14:48:22.319118Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n2.849653 5.021087 0.000000\n-2.849653 5.021087 0.000000\n0.000000 0.068393 10.901581\nMg Mn O\n4 8 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.987561 0.012439 0.250000 Mg\n0.012439 0.987561 0.750000 Mg\n0.279753 0.776225 0.017652 Mn\n0.223775 0.720247 0.482348 Mn\n0.720247 0.223775 0.982348 Mn\n0.776225 0.279753 0.517652 Mn\n0.714466 0.731311 0.764487 Mn\n0.731311 0.714466 0.264487 Mn\n0.268689 0.285534 0.735513 Mn\n0.285534 0.268689 0.235513 Mn\n0.914282 0.886329 0.079134 O\n0.886329 0.914282 0.579134 O\n0.374371 0.403051 0.065981 O\n0.403051 0.374371 0.565981 O\n0.378226 0.903876 0.183040 O\n0.378185 0.920685 0.672139 O\n0.920685 0.378185 0.172139 O\n0.903876 0.378226 0.683040 O\n0.625629 0.596949 0.934019 O\n0.596949 0.625629 0.434019 O\n0.085718 0.113671 0.920866 O\n0.113671 0.085718 0.420866 O\n0.079315 0.621815 0.827861 O\n0.096124 0.621774 0.316960 O\n0.621774 0.096124 0.816960 O\n0.621815 0.079315 0.327861 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-O",
"density": 4.219459614387738,
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"formula_full": "Mg4 Mn8 O16",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:39:37.248000Z",
"spacegroup": 15
},
{
"id": "mp-1003736",
"created_at": "2022-09-04T14:46:26.121223Z",
"structure_string": "Na8 Mn16 O32\n1.0\n10.377083 0.000000 0.000000\n0.000000 10.377083 0.000000\n0.000000 0.000000 5.908619\nNa Mn O\n8 16 32\ndirect\n0.369743 0.972767 0.368816 Na\n0.472767 0.130257 0.868816 Na\n0.869743 0.472767 0.131184 Na\n0.972767 0.630257 0.631184 Na\n0.630257 0.027233 0.368816 Na\n0.527233 0.869743 0.868816 Na\n0.027233 0.369743 0.631184 Na\n0.130257 0.527233 0.131184 Na\n0.163479 0.150602 0.373186 Mn\n0.167396 0.145444 0.876284 Mn\n0.354556 0.667396 0.376284 Mn\n0.349398 0.663479 0.873186 Mn\n0.650602 0.336521 0.873186 Mn\n0.645444 0.332604 0.376284 Mn\n0.832604 0.854556 0.876284 Mn\n0.836521 0.849398 0.373186 Mn\n0.667396 0.645444 0.623716 Mn\n0.663479 0.650602 0.126814 Mn\n0.849398 0.163479 0.626814 Mn\n0.854556 0.167396 0.123716 Mn\n0.150602 0.836521 0.626814 Mn\n0.145444 0.832604 0.123716 Mn\n0.332604 0.354556 0.623716 Mn\n0.336521 0.349398 0.126814 Mn\n0.955890 0.840704 0.627292 O\n0.954454 0.833003 0.122680 O\n0.666997 0.454454 0.622680 O\n0.659296 0.455890 0.127292 O\n0.333003 0.545546 0.622680 O\n0.340704 0.544110 0.127292 O\n0.044110 0.159296 0.627292 O\n0.045546 0.166997 0.122680 O\n0.455890 0.340704 0.872708 O\n0.454454 0.333003 0.377320 O\n0.166997 0.954454 0.877320 O\n0.159296 0.955890 0.372708 O\n0.840704 0.044110 0.372708 O\n0.833003 0.045546 0.877320 O\n0.545546 0.666997 0.377320 O\n0.544110 0.659296 0.872708 O\n0.798552 0.649682 0.374334 O\n0.795879 0.651719 0.876970 O\n0.850318 0.298552 0.874334 O\n0.848281 0.295879 0.376970 O\n0.204121 0.348281 0.876970 O\n0.201448 0.350318 0.374334 O\n0.151719 0.704121 0.376970 O\n0.149682 0.701448 0.874334 O\n0.295879 0.151719 0.623030 O\n0.298552 0.149682 0.125666 O\n0.350318 0.798552 0.625666 O\n0.348281 0.795879 0.123030 O\n0.704121 0.848281 0.623030 O\n0.701448 0.850318 0.125666 O\n0.649682 0.201448 0.625666 O\n0.651719 0.204121 0.123030 O\n",
"nsites": 56,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.110244238264266,
"density_atomic": 0.08801393931571788,
"volume": 636.2628514912898,
"volume_molar": 6.842257950070577,
"formula_full": "Na8 Mn16 O32",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -420.68471286,
"energy_per_atom": -7.512227015357142,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:34.318000Z",
"spacegroup": 86
},
{
"id": "mp-1003764",
"created_at": "2022-09-04T14:44:05.372086Z",
"structure_string": "K12 Mn16 O32\n1.0\n6.388401 0.000000 0.000000\n0.904605 10.316596 0.000000\n1.085342 4.079522 12.498322\nK Mn O\n12 16 32\ndirect\n0.745083 0.711693 0.752628 K\n0.751526 0.702354 0.251524 K\n0.473099 0.079121 0.748195 K\n0.030676 0.392877 0.247171 K\n0.479898 0.056731 0.251153 K\n0.249363 0.704931 0.252238 K\n0.234591 0.783108 0.749931 K\n0.003420 0.411465 0.750796 K\n0.966249 0.082425 0.745898 K\n0.979154 0.056963 0.247831 K\n0.496718 0.421480 0.750249 K\n0.532028 0.398450 0.252574 K\n0.246133 0.742702 0.001125 Mn\n0.235730 0.746094 0.497386 Mn\n0.737067 0.242778 0.999917 Mn\n0.743107 0.244106 0.502580 Mn\n0.748632 0.741570 0.002175 Mn\n0.742467 0.744420 0.501190 Mn\n0.232253 0.242617 0.995775 Mn\n0.235364 0.245533 0.496231 Mn\n0.995797 0.991479 0.000270 Mn\n0.987289 0.992915 0.503771 Mn\n0.486122 0.492947 0.999343 Mn\n0.490060 0.496440 0.495491 Mn\n0.504362 0.992015 0.006776 Mn\n0.489665 0.992738 0.505601 Mn\n0.981898 0.493483 0.995583 Mn\n0.991234 0.496852 0.495498 Mn\n0.761325 0.942646 0.926466 O\n0.754154 0.944441 0.427819 O\n0.220644 0.432771 0.913066 O\n0.222954 0.440365 0.406388 O\n0.221082 0.937670 0.910523 O\n0.217373 0.939287 0.415115 O\n0.717096 0.432835 0.911256 O\n0.757751 0.446003 0.419252 O\n0.976798 0.685159 0.915639 O\n0.970594 0.687885 0.413086 O\n0.505663 0.189057 0.925248 O\n0.472201 0.182852 0.417279 O\n0.479718 0.687159 0.915949 O\n0.476900 0.689676 0.414792 O\n0.968404 0.183060 0.912896 O\n0.966779 0.181845 0.416061 O\n0.009618 0.802444 0.586446 O\n0.016495 0.805331 0.086594 O\n0.505480 0.305208 0.583045 O\n0.505015 0.296214 0.086791 O\n0.504512 0.799812 0.585470 O\n0.513502 0.803434 0.085711 O\n0.011054 0.307254 0.582472 O\n0.969274 0.292791 0.073770 O\n0.224634 0.545139 0.571338 O\n0.264859 0.549527 0.090103 O\n0.754428 0.049927 0.591501 O\n0.763029 0.051361 0.087630 O\n0.762859 0.551020 0.585897 O\n0.765499 0.549442 0.089395 O\n0.221206 0.044077 0.580556 O\n0.230034 0.045273 0.074228 O\n",
"nsites": 60,
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"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.7499132919207345,
"density_atomic": 0.07284016957408365,
"volume": 823.7213113428534,
"volume_molar": 8.267609473197412,
"formula_full": "K12 Mn16 O32",
"formula_reduced": "K3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -435.83970755,
"energy_per_atom": -7.2639951258333335,
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"updated_at": "2021-11-28T01:36:37.739000Z",
"spacegroup": 1
},
{
"id": "mp-1003765",
"created_at": "2022-09-04T14:47:20.664420Z",
"structure_string": "Mn12 H6 O24\n1.0\n3.009009 4.570822 0.000000\n-3.009009 4.570822 0.000000\n0.000000 0.314727 14.561566\nMn H O\n12 6 24\ndirect\n0.254126 0.504925 0.499046 Mn\n0.747265 0.001856 0.497958 Mn\n0.491394 0.744905 0.150471 Mn\n0.996355 0.236547 0.149820 Mn\n0.511241 0.764132 0.849661 Mn\n0.000894 0.249120 0.843543 Mn\n0.504925 0.254126 0.999046 Mn\n0.001856 0.747265 0.997958 Mn\n0.236547 0.996355 0.649820 Mn\n0.744905 0.491394 0.650471 Mn\n0.249120 0.000894 0.343543 Mn\n0.764132 0.511241 0.349661 Mn\n0.310112 0.510262 0.304331 H\n0.764032 0.056107 0.311419 H\n0.961635 0.710872 0.186493 H\n0.510262 0.310112 0.804331 H\n0.056107 0.764032 0.811419 H\n0.710872 0.961635 0.686493 H\n0.362620 0.611898 0.948105 O\n0.868321 0.113958 0.947899 O\n0.636750 0.890878 0.051530 O\n0.147148 0.389499 0.049066 O\n0.611898 0.362620 0.448105 O\n0.113958 0.868321 0.447899 O\n0.389499 0.147148 0.549066 O\n0.890878 0.636750 0.551530 O\n0.878778 0.628537 0.885433 O\n0.386066 0.130530 0.885923 O\n0.633516 0.384145 0.106583 O\n0.121242 0.861705 0.112476 O\n0.628537 0.878778 0.385433 O\n0.130530 0.386066 0.385923 O\n0.384145 0.633516 0.606583 O\n0.861705 0.121242 0.612476 O\n0.622837 0.408398 0.784001 O\n0.153363 0.876075 0.789266 O\n0.856236 0.609521 0.211396 O\n0.337083 0.087317 0.216907 O\n0.408398 0.622837 0.284001 O\n0.876075 0.153363 0.289266 O\n0.609521 0.856236 0.711396 O\n0.087317 0.337083 0.716907 O\n",
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"H",
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"formula_full": "Mn12 H6 O24",
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"formula_anonymous": "AB2C4",
"energy": -322.14555423,
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"updated_at": "2021-11-28T01:38:07.743000Z",
"spacegroup": 9
},
{
"id": "mp-1003766",
"created_at": "2022-09-04T14:44:12.979504Z",
"structure_string": "Na2 Mn4 O8\n1.0\n2.924086 0.000000 0.000000\n0.000000 5.921649 0.000000\n0.000000 0.000000 9.370888\nNa Mn O\n2 4 8\ndirect\n0.500000 0.366548 0.949764 Na\n0.500000 0.633452 0.449764 Na\n0.000000 0.782838 0.126304 Mn\n0.500000 0.887734 0.852676 Mn\n0.500000 0.112266 0.352676 Mn\n0.000000 0.217162 0.626304 Mn\n0.500000 0.583537 0.165475 O\n0.000000 0.101406 0.819235 O\n0.000000 0.898594 0.319235 O\n0.500000 0.416463 0.665475 O\n0.500000 0.993940 0.082720 O\n0.000000 0.692401 0.919323 O\n0.500000 0.006060 0.582720 O\n0.000000 0.307599 0.419323 O\n",
"nsites": 14,
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"density": 4.029309754658295,
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"volume": 162.26077657223,
"volume_molar": 6.979694545320567,
"formula_full": "Na2 Mn4 O8",
"formula_reduced": "NaMn2O4",
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"energy": -105.96869401,
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"updated_at": "2021-11-28T01:36:35.223000Z",
"spacegroup": 26
},
{
"id": "mp-1003767",
"created_at": "2022-09-04T14:42:27.375649Z",
"structure_string": "Na6 Mn12 O24\n1.0\n2.919590 6.005334 0.000000\n-2.919590 6.005334 0.000000\n0.000000 5.221713 15.065914\nNa Mn O\n6 12 24\ndirect\n0.750960 0.497843 0.841958 Na\n0.244117 0.004792 0.836613 Na\n0.497843 0.750960 0.341958 Na\n0.004792 0.244117 0.336613 Na\n0.509517 0.754658 0.642101 Na\n0.754658 0.509517 0.142101 Na\n0.251450 0.502720 0.497758 Mn\n0.761359 0.007928 0.496691 Mn\n0.242797 0.493894 0.831175 Mn\n0.745620 0.996719 0.830782 Mn\n0.755007 0.000247 0.166024 Mn\n0.250764 0.504745 0.165797 Mn\n0.502720 0.251450 0.997758 Mn\n0.007928 0.761359 0.996691 Mn\n0.996719 0.745620 0.330782 Mn\n0.493894 0.242797 0.331175 Mn\n0.504745 0.250764 0.665797 Mn\n0.000247 0.755007 0.666024 Mn\n0.675066 0.920514 0.077997 O\n0.171171 0.428528 0.075030 O\n0.338461 0.587175 0.911753 O\n0.842475 0.097935 0.923937 O\n0.920514 0.675066 0.577997 O\n0.428528 0.171171 0.575030 O\n0.097935 0.842475 0.423937 O\n0.587175 0.338461 0.411753 O\n0.592797 0.343545 0.101238 O\n0.094962 0.844551 0.102243 O\n0.907792 0.652564 0.899988 O\n0.400569 0.158011 0.899175 O\n0.343545 0.592797 0.601238 O\n0.844551 0.094962 0.602243 O\n0.652564 0.907792 0.399988 O\n0.158011 0.400569 0.399175 O\n0.409188 0.157302 0.243487 O\n0.900416 0.649578 0.231770 O\n0.089276 0.831814 0.755181 O\n0.580502 0.339888 0.755011 O\n0.157302 0.409188 0.743487 O\n0.649578 0.900416 0.731770 O\n0.831814 0.089276 0.255181 O\n0.339888 0.580502 0.255011 O\n",
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"volume": 528.3047480246319,
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"formula_full": "Na6 Mn12 O24",
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"spacegroup": 9
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{
"id": "mp-1003769",
"created_at": "2022-09-04T14:46:17.733610Z",
"structure_string": "Li3 Mn4 O8\n1.0\n2.869361 5.009717 0.000000\n-2.869361 5.009717 0.000000\n0.000000 4.466939 5.134252\nLi Mn O\n3 4 8\ndirect\n0.768267 0.231733 0.000000 Li\n0.231733 0.768267 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.708451 0.708451 0.531739 Mn\n0.291549 0.291549 0.468261 Mn\n0.571596 0.571596 0.149176 O\n0.077501 0.077501 0.144837 O\n0.521951 0.004121 0.678490 O\n0.004121 0.521951 0.678490 O\n0.428404 0.428404 0.850824 O\n0.922499 0.922499 0.855163 O\n0.478049 0.995879 0.321510 O\n0.995879 0.478049 0.321510 O\n",
"nsites": 15,
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"elements": [
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"density": 4.14633098315458,
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"volume": 147.60652665407108,
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"formula_full": "Li3 Mn4 O8",
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{
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"structure_string": "Mg4 Mn8 O16\n1.0\n10.863364 0.000000 0.000000\n0.000000 5.719706 0.000000\n0.000000 2.777793 5.045042\nMg Mn O\n4 8 16\ndirect\n0.113548 0.161244 0.957206 Mg\n0.886452 0.838756 0.042794 Mg\n0.386452 0.161244 0.457206 Mg\n0.613548 0.838756 0.542794 Mg\n0.142891 0.429839 0.405100 Mn\n0.121210 0.878012 0.506047 Mn\n0.878790 0.121988 0.493953 Mn\n0.857109 0.570161 0.594900 Mn\n0.378790 0.878012 0.006047 Mn\n0.357109 0.429839 0.905100 Mn\n0.642891 0.570161 0.094900 Mn\n0.621210 0.121988 0.993953 Mn\n0.208600 0.070795 0.660970 O\n0.191281 0.524637 0.681796 O\n0.808719 0.475363 0.318204 O\n0.791400 0.929205 0.339030 O\n0.308719 0.524637 0.181796 O\n0.291400 0.070795 0.160970 O\n0.708600 0.929205 0.839030 O\n0.691281 0.475363 0.818204 O\n0.054742 0.772078 0.243864 O\n0.052784 0.228585 0.266108 O\n0.947216 0.771415 0.733892 O\n0.945258 0.227922 0.756136 O\n0.552784 0.771415 0.233892 O\n0.554742 0.227922 0.256136 O\n0.445258 0.772078 0.743864 O\n0.447216 0.228585 0.766108 O\n",
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"O"
],
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"density": 4.199167690406587,
"density_atomic": 0.08932133541022037,
"volume": 313.4749371066408,
"volume_molar": 6.742107842815494,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
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},
{
"id": "mp-1003771",
"created_at": "2022-09-04T14:45:12.043481Z",
"structure_string": "Mg2 Mn12 O24\n1.0\n2.904163 4.946961 0.000000\n-2.904163 4.946961 0.000000\n0.000000 0.904109 14.464567\nMg Mn O\n2 12 24\ndirect\n0.761465 0.509551 0.187058 Mg\n0.509551 0.761465 0.687058 Mg\n0.241509 0.991144 0.488810 Mn\n0.743170 0.494863 0.491162 Mn\n0.492558 0.243835 0.160794 Mn\n0.028205 0.778708 0.158744 Mn\n0.488429 0.243587 0.841456 Mn\n0.992228 0.739163 0.841385 Mn\n0.494863 0.743170 0.991162 Mn\n0.991144 0.241509 0.988810 Mn\n0.243835 0.492558 0.660794 Mn\n0.778708 0.028205 0.658744 Mn\n0.243587 0.488429 0.341456 Mn\n0.739163 0.992228 0.341385 Mn\n0.346574 0.096846 0.935201 O\n0.841370 0.593588 0.933009 O\n0.656339 0.406526 0.066161 O\n0.161467 0.913802 0.062158 O\n0.593588 0.841370 0.433009 O\n0.096846 0.346574 0.435201 O\n0.406526 0.656339 0.566161 O\n0.913802 0.161467 0.562158 O\n0.834775 0.084942 0.892256 O\n0.334343 0.586293 0.892661 O\n0.675050 0.889148 0.115716 O\n0.138777 0.426400 0.115811 O\n0.586293 0.334343 0.392661 O\n0.084942 0.834775 0.392256 O\n0.426400 0.138777 0.615811 O\n0.889148 0.675050 0.615716 O\n0.656418 0.908185 0.774172 O\n0.145756 0.395910 0.777874 O\n0.839510 0.122948 0.222571 O\n0.372892 0.590563 0.222299 O\n0.395910 0.145756 0.277874 O\n0.908185 0.656418 0.274172 O\n0.590563 0.372892 0.722299 O\n0.122948 0.839510 0.722571 O\n",
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"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.362325012804869,
"density_atomic": 0.09142999349053015,
"volume": 415.61853555131063,
"volume_molar": 6.586614009355412,
"formula_full": "Mg2 Mn12 O24",
"formula_reduced": "MgMn6O12",
"formula_anonymous": "AB6C12",
"energy": -307.3695989800001,
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"energy_uncorrected": -270.86559898,
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"updated_at": "2021-11-28T01:36:56.960000Z",
"spacegroup": 9
},
{
"id": "mp-10038",
"created_at": "2022-09-04T14:40:09.890538Z",
"structure_string": "Er3 Al1 C1\n1.0\n5.303405 0.000000 0.000000\n0.000000 5.303405 0.000000\n0.000000 0.000000 5.303405\nEr Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"Al",
"C"
],
"chemical_system": "Al-C-Er",
"density": 6.020002827954106,
"density_atomic": 0.03352012450996881,
"volume": 149.16412373447514,
"volume_molar": 17.965746989421323,
"formula_full": "Er3 Al1 C1",
"formula_reduced": "Er3AlC",
"formula_anonymous": "ABC3",
"energy": -19.45105464,
"energy_per_atom": -3.8902109279999997,
"energy_above_hull": null,
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"energy_uncorrected": -19.45105464,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.943000Z",
"spacegroup": 221
},
{
"id": "mp-1003854",
"created_at": "2022-09-04T14:47:12.891948Z",
"structure_string": "K4 Mn4 O8\n1.0\n-3.203208 3.203208 5.394211\n3.203208 -3.203208 5.394211\n3.203208 3.203208 -5.394211\nK Mn O\n4 4 8\ndirect\n0.126219 0.378007 0.748211 K\n0.629796 0.378007 0.251789 K\n0.621993 0.370204 0.748211 K\n0.621993 0.873781 0.251789 K\n0.118619 0.868727 0.249892 Mn\n0.131273 0.881381 0.750108 Mn\n0.131273 0.381165 0.249892 Mn\n0.618835 0.868727 0.750108 Mn\n0.316182 0.124953 0.191229 O\n0.875047 0.683818 0.808771 O\n0.875047 0.066276 0.191229 O\n0.933724 0.124953 0.808771 O\n0.366873 0.059508 0.692635 O\n0.940492 0.633127 0.307365 O\n0.325761 0.633127 0.692635 O\n0.366873 0.674239 0.307365 O\n",
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"O"
],
"chemical_system": "K-Mn-O",
"density": 3.7813123368160184,
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"volume": 221.3901031125307,
"volume_molar": 8.332764773841088,
"formula_full": "K4 Mn4 O8",
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"updated_at": "2021-11-28T01:37:53.799000Z",
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}
]
}