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{
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{
"id": "mp-1175397",
"created_at": "2022-09-04T14:46:03.576707Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.882095 0.000000 0.000000\n2.656731 5.869358 0.000000\n0.103279 0.133424 8.092107\nLi Mn Co O\n9 2 5 16\ndirect\n0.375033 0.254161 0.755900 Li\n0.748517 0.000672 0.999966 Li\n0.000000 0.500000 0.500000 Li\n0.624967 0.745839 0.244100 Li\n0.251483 0.999328 0.000034 Li\n0.872627 0.253569 0.756843 Li\n0.500000 0.500000 0.500000 Li\n0.127373 0.746431 0.243157 Li\n0.000000 0.500000 0.000000 Li\n0.634721 0.744346 0.753604 Mn\n0.365279 0.255654 0.246396 Mn\n0.748218 0.000780 0.500493 Co\n0.129703 0.745682 0.753305 Co\n0.500000 0.500000 0.000000 Co\n0.870297 0.254318 0.246695 Co\n0.251782 0.999220 0.499507 Co\n0.741165 0.992105 0.740337 O\n0.152848 0.730906 0.983223 O\n0.365818 0.238733 0.490418 O\n0.021711 0.469754 0.251242 O\n0.617971 0.742014 0.987026 O\n0.272479 0.973269 0.739441 O\n0.868407 0.234739 0.486540 O\n0.481986 0.495057 0.240394 O\n0.978289 0.530246 0.748758 O\n0.382029 0.257986 0.012974 O\n0.634182 0.761267 0.509582 O\n0.258835 0.007895 0.259663 O\n0.847152 0.269094 0.016777 O\n0.518014 0.504943 0.759606 O\n0.131593 0.765261 0.513460 O\n0.727521 0.026731 0.260559 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.1145422545713121,
"volume": 279.3728840048048,
"volume_molar": 5.257571350012772,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.09857432,
"energy_per_atom": -6.4718304475,
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"band_gap": 1.4606,
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"updated_at": "2021-11-28T01:37:20.202000Z",
"spacegroup": 2
},
{
"id": "mp-1112903",
"created_at": "2022-09-04T14:46:03.579178Z",
"structure_string": "Cs2 Ga1 Hg1 I6\n1.0\n0.000000 5.991503 5.991503\n5.991503 0.000000 5.991503\n5.991503 5.991503 0.000000\nCs Ga Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.758349 0.241651 0.241651 I\n0.241651 0.241651 0.758349 I\n0.241651 0.758349 0.758349 I\n0.241651 0.758349 0.241651 I\n0.758349 0.241651 0.758349 I\n0.758349 0.758349 0.241651 I\n",
"nsites": 10,
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"elements": [
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"Hg",
"I"
],
"chemical_system": "Cs-Ga-Hg-I",
"density": 5.008827817817374,
"density_atomic": 0.023246772259959216,
"volume": 430.167245937374,
"volume_molar": 25.905277053764046,
"formula_full": "Cs2 Ga1 Hg1 I6",
"formula_reduced": "Cs2GaHgI6",
"formula_anonymous": "ABC2D6",
"energy": -24.80748906,
"energy_per_atom": -2.480748906,
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"updated_at": "2021-11-28T01:37:16.865000Z",
"spacegroup": 225
},
{
"id": "mp-1175656",
"created_at": "2022-09-04T14:46:04.108288Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.710721 5.191558 0.000000\n-5.710721 5.191558 0.000000\n0.000000 1.981810 4.807025\nLi Mn Co O\n9 2 5 16\ndirect\n0.384051 0.133782 0.997574 Li\n0.866218 0.615949 0.002426 Li\n0.503781 0.000158 0.499433 Li\n0.999842 0.496219 0.500567 Li\n0.616872 0.866546 0.998498 Li\n0.133454 0.383128 0.001502 Li\n0.734868 0.739800 0.520818 Li\n0.260200 0.265132 0.479182 Li\n0.498133 0.501867 0.000000 Li\n0.997657 0.002343 0.000000 Mn\n0.126164 0.873836 0.500000 Mn\n0.627530 0.372470 0.500000 Co\n0.254664 0.745336 0.000000 Co\n0.747002 0.252998 0.000000 Co\n0.380485 0.619515 0.500000 Co\n0.874041 0.125959 0.500000 Co\n0.226788 0.976456 0.750488 O\n0.733895 0.470207 0.742792 O\n0.363769 0.875958 0.271083 O\n0.863454 0.363373 0.280680 O\n0.477986 0.746116 0.759522 O\n0.983400 0.238469 0.770805 O\n0.625605 0.611082 0.281377 O\n0.118891 0.117087 0.278675 O\n0.529793 0.266105 0.257208 O\n0.023544 0.773212 0.249512 O\n0.636627 0.136546 0.719320 O\n0.124042 0.636231 0.728917 O\n0.761531 0.016600 0.229195 O\n0.253884 0.522014 0.240478 O\n0.882913 0.881109 0.721325 O\n0.388918 0.374395 0.718623 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2120473529138085,
"density_atomic": 0.11226773182064582,
"volume": 285.03292514292394,
"volume_molar": 5.364088738891348,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.0754639,
"energy_per_atom": -6.502358246875,
"energy_above_hull": null,
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"energy_uncorrected": -185.5574639,
"band_gap": 0.0649000000000001,
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"is_magnetic": true,
"total_magnetization": 11.99999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.355000Z",
"spacegroup": 5
},
{
"id": "mp-1074924",
"created_at": "2022-09-04T14:46:01.135572Z",
"structure_string": "Mg6 Si8\n1.0\n4.064866 0.000000 0.000000\n0.000000 7.512604 0.000000\n0.000000 2.121642 8.635399\nMg Si\n6 8\ndirect\n0.000000 0.659387 0.661866 Mg\n0.500000 0.106427 0.970674 Mg\n0.500000 0.376081 0.220637 Mg\n0.000000 0.761721 0.084351 Mg\n0.500000 0.960166 0.468299 Mg\n0.500000 0.322799 0.617009 Mg\n0.000000 0.196142 0.435247 Si\n0.000000 0.520668 0.414673 Si\n0.500000 0.494043 0.851624 Si\n0.000000 0.429004 0.002064 Si\n0.000000 0.118135 0.174764 Si\n0.500000 0.836952 0.809192 Si\n0.500000 0.693546 0.321546 Si\n0.000000 0.025057 0.721322 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3331065902341157,
"density_atomic": 0.053089531890996175,
"volume": 263.7054707648375,
"volume_molar": 11.34336760091369,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.89343494,
"energy_per_atom": -3.635245352857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:19.800000Z",
"spacegroup": 6
},
{
"id": "mp-772440",
"created_at": "2022-09-04T14:46:03.378052Z",
"structure_string": "Li8 Mn4 B20 O40\n1.0\n15.455504 0.000000 0.000000\n0.000000 7.130670 0.000000\n0.000000 0.504546 7.233145\nLi Mn B O\n8 4 20 40\ndirect\n0.831300 0.007396 0.097332 Li\n0.668700 0.507396 0.097332 Li\n0.075258 0.410272 0.312680 Li\n0.424742 0.910272 0.312680 Li\n0.575258 0.089728 0.687320 Li\n0.924742 0.589728 0.687320 Li\n0.331300 0.492604 0.902668 Li\n0.168700 0.992604 0.902668 Li\n0.876194 0.472197 0.158566 Mn\n0.623806 0.972197 0.158566 Mn\n0.376194 0.027803 0.841434 Mn\n0.123806 0.527803 0.841434 Mn\n0.976152 0.095389 0.197909 B\n0.523848 0.595389 0.197909 B\n0.225434 0.484784 0.216005 B\n0.274566 0.984784 0.216005 B\n0.497960 0.261769 0.260880 B\n0.002040 0.761769 0.260880 B\n0.379888 0.490742 0.321825 B\n0.120112 0.990742 0.321825 B\n0.742948 0.515357 0.455973 B\n0.757052 0.015357 0.455973 B\n0.242948 0.984643 0.544027 B\n0.257052 0.484643 0.544027 B\n0.879888 0.009258 0.678175 B\n0.620112 0.509258 0.678175 B\n0.997960 0.238231 0.739120 B\n0.502040 0.738231 0.739120 B\n0.725434 0.015216 0.783995 B\n0.774566 0.515216 0.783995 B\n0.476152 0.404611 0.802091 B\n0.023848 0.904611 0.802091 B\n0.160909 0.480296 0.090435 O\n0.339091 0.980296 0.090435 O\n0.917041 0.223258 0.131487 O\n0.582959 0.723258 0.131487 O\n0.188804 0.008236 0.172045 O\n0.549109 0.406838 0.176642 O\n0.311196 0.508236 0.172045 O\n0.950891 0.906838 0.176642 O\n0.527060 0.078562 0.278043 O\n0.972940 0.578562 0.278043 O\n0.768504 0.523771 0.274077 O\n0.053349 0.138631 0.277486 O\n0.731496 0.023771 0.274077 O\n0.446651 0.638631 0.277486 O\n0.418627 0.302618 0.327082 O\n0.081373 0.802618 0.327082 O\n0.197771 0.457689 0.401742 O\n0.302229 0.957689 0.401742 O\n0.658619 0.479381 0.498557 O\n0.158619 0.020619 0.501443 O\n0.841381 0.979381 0.498557 O\n0.341381 0.520619 0.501443 O\n0.697771 0.042311 0.598258 O\n0.802229 0.542311 0.598258 O\n0.918627 0.197382 0.672918 O\n0.581373 0.697382 0.672918 O\n0.553349 0.361369 0.722514 O\n0.268504 0.976229 0.725923 O\n0.946651 0.861369 0.722514 O\n0.231496 0.476229 0.725923 O\n0.027060 0.421438 0.721957 O\n0.472940 0.921438 0.721957 O\n0.049109 0.093162 0.823358 O\n0.688804 0.491764 0.827955 O\n0.450891 0.593162 0.823358 O\n0.811196 0.991764 0.827955 O\n0.417041 0.276742 0.868513 O\n0.082959 0.776742 0.868513 O\n0.660909 0.019704 0.909565 O\n0.839091 0.519704 0.909565 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 2.3569687889960864,
"density_atomic": 0.09032164008790486,
"volume": 797.1511581269621,
"volume_molar": 6.667439557274421,
"formula_full": "Li8 Mn4 B20 O40",
"formula_reduced": "Li2Mn(BO2)5",
"formula_anonymous": "AB2C5D10",
"energy": -574.5661735,
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"updated_at": "2021-11-28T01:37:19.468000Z",
"spacegroup": 14
},
{
"id": "mp-757966",
"created_at": "2022-09-04T14:46:03.383906Z",
"structure_string": "Li6 Sn4 P6 O24\n1.0\n2.766550 4.229923 0.000000\n-2.766550 4.229923 0.000000\n0.000000 0.078679 20.424088\nLi Sn P O\n6 4 6 24\ndirect\n0.993535 0.993535 0.649486 Li\n0.664326 0.664326 0.412449 Li\n0.667203 0.667203 0.725721 Li\n0.332797 0.332797 0.274279 Li\n0.006465 0.006465 0.350514 Li\n0.335674 0.335674 0.587551 Li\n0.000000 0.000000 0.000000 Sn\n0.998931 0.998931 0.820012 Sn\n0.001069 0.001069 0.179988 Sn\n0.000000 0.000000 0.500000 Sn\n0.652858 0.652858 0.255218 P\n0.642421 0.642421 0.896475 P\n0.641000 0.641000 0.585768 P\n0.357579 0.357579 0.103525 P\n0.359000 0.359000 0.414232 P\n0.347142 0.347142 0.744782 P\n0.299858 0.764942 0.893392 O\n0.309481 0.758518 0.250538 O\n0.304759 0.752163 0.592661 O\n0.235058 0.700142 0.106608 O\n0.247837 0.695241 0.407339 O\n0.241482 0.690519 0.749462 O\n0.271118 0.271118 0.038737 O\n0.239480 0.239480 0.357728 O\n0.253205 0.253205 0.683095 O\n0.751203 0.751203 0.833962 O\n0.728882 0.728882 0.961263 O\n0.759547 0.759547 0.192890 O\n0.240453 0.240453 0.807110 O\n0.248797 0.248797 0.166038 O\n0.746795 0.746795 0.316905 O\n0.282412 0.282412 0.482965 O\n0.717588 0.717588 0.517035 O\n0.760520 0.760520 0.642272 O\n0.700142 0.235058 0.106608 O\n0.690519 0.241482 0.749462 O\n0.695241 0.247837 0.407339 O\n0.764942 0.299858 0.893392 O\n0.752163 0.304759 0.592661 O\n0.758518 0.309481 0.250538 O\n",
"nsites": 40,
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"volume": 478.01734349700297,
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"formula_full": "Li6 Sn4 P6 O24",
"formula_reduced": "Li3Sn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -277.41517808,
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"spacegroup": 12
},
{
"id": "mp-1223591",
"created_at": "2022-09-04T14:46:03.410449Z",
"structure_string": "K2 Ga2 As6 H14 O26\n1.0\n4.697746 0.000000 -0.374476\n0.000000 8.722105 0.000000\n0.057415 0.000000 14.221633\nK Ga As H O\n2 2 6 14 26\ndirect\n0.126764 0.006813 0.512550 K\n0.626764 0.993187 0.012550 K\n0.251367 0.229690 0.748881 Ga\n0.751367 0.770310 0.248881 Ga\n0.710112 0.353843 0.604150 As\n0.294856 0.656712 0.394238 As\n0.794856 0.343288 0.894238 As\n0.210112 0.646157 0.104150 As\n0.750008 0.973478 0.748728 As\n0.250008 0.026522 0.248728 As\n0.413721 0.325869 0.469834 H\n0.598109 0.665447 0.527815 H\n0.098109 0.334553 0.027815 H\n0.913721 0.674131 0.969834 H\n0.354670 0.589647 0.711389 H\n0.645568 0.408762 0.288232 H\n0.145568 0.591238 0.788232 H\n0.854670 0.410353 0.211389 H\n0.485323 0.778658 0.808501 H\n0.512978 0.223389 0.190623 H\n0.012978 0.776611 0.690623 H\n0.985323 0.221342 0.308501 H\n0.026077 0.497861 0.485253 H\n0.526077 0.502139 0.985253 H\n0.536409 0.251927 0.507556 O\n0.458983 0.742471 0.496046 O\n0.958983 0.257529 0.996046 O\n0.036409 0.748073 0.007556 O\n0.248773 0.663687 0.749375 O\n0.748773 0.336313 0.249375 O\n0.634936 0.851251 0.836894 O\n0.374103 0.145751 0.160850 O\n0.874103 0.854249 0.660850 O\n0.134936 0.148749 0.336894 O\n0.478762 0.393318 0.689590 O\n0.527944 0.606266 0.312990 O\n0.027944 0.393734 0.812990 O\n0.978762 0.606682 0.189590 O\n0.976260 0.226559 0.635881 O\n0.021486 0.780292 0.365525 O\n0.521486 0.219708 0.865525 O\n0.476260 0.773441 0.135881 O\n0.468671 0.063104 0.689498 O\n0.518914 0.930029 0.309668 O\n0.018914 0.069971 0.809668 O\n0.968671 0.936896 0.189498 O\n0.825661 0.522470 0.559661 O\n0.167644 0.479262 0.431603 O\n0.667644 0.520738 0.931603 O\n0.325661 0.477530 0.059661 O\n",
"nsites": 50,
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"elements": [
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],
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"volume": 582.9080465945357,
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"formula_full": "K2 Ga2 As6 H14 O26",
"formula_reduced": "KGaAs3H7O13",
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"energy": -293.80818405,
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"spacegroup": 7
},
{
"id": "mp-972845",
"created_at": "2022-09-04T14:46:02.220714Z",
"structure_string": "Si1 Mo1\n1.0\n1.566794 -2.713767 0.000000\n1.566794 2.713767 0.000000\n0.000000 0.000000 3.523341\nSi Mo\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.500000 Mo\n",
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"elements": [
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"formula_full": "Si1 Mo1",
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"spacegroup": 187
},
{
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{
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{
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{
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}
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}