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{
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"results": [
{
"id": "mp-778376",
"created_at": "2022-09-04T14:41:03.589936Z",
"structure_string": "Li32 Mn5 Cr11 O48\n1.0\n4.336601 2.520761 0.000000\n-4.336601 2.520761 0.000000\n0.000000 1.317927 38.407526\nLi Mn Cr O\n32 5 11 48\ndirect\n0.912965 0.718313 0.062424 Li\n0.999125 0.124404 0.812581 Li\n0.937875 0.062125 0.000000 Li\n0.875596 0.000875 0.187419 Li\n0.808670 0.938081 0.375060 Li\n0.749013 0.874429 0.562470 Li\n0.688317 0.813707 0.750025 Li\n0.965643 0.413160 0.937420 Li\n0.628280 0.747953 0.937523 Li\n0.834031 0.279906 0.312674 Li\n0.720094 0.165969 0.687326 Li\n0.561262 0.690219 0.125006 Li\n0.500504 0.625545 0.312634 Li\n0.586840 0.034357 0.062580 Li\n0.469872 0.912521 0.437383 Li\n0.780319 0.585525 0.437628 Li\n0.664229 0.466569 0.812363 Li\n0.336066 0.783166 0.812660 Li\n0.216834 0.663934 0.187340 Li\n0.533431 0.335771 0.187637 Li\n0.414475 0.219681 0.562372 Li\n0.437514 0.562486 0.500000 Li\n0.281687 0.087035 0.937576 Li\n0.166773 0.969258 0.312478 Li\n0.374455 0.499496 0.687366 Li\n0.030742 0.833227 0.687522 Li\n0.309781 0.438738 0.874994 Li\n0.252047 0.371720 0.062477 Li\n0.186293 0.311683 0.249975 Li\n0.125571 0.250987 0.437530 Li\n0.061919 0.191330 0.624940 Li\n0.087479 0.530128 0.562617 Li\n0.980453 0.769431 0.874909 Mn\n0.730547 0.520774 0.624860 Mn\n0.604438 0.395562 0.000000 Mn\n0.479226 0.269453 0.375140 Mn\n0.230569 0.019547 0.125091 Mn\n0.858357 0.652541 0.249937 Cr\n0.892575 0.357662 0.125048 Cr\n0.767018 0.232982 0.500000 Cr\n0.642338 0.107425 0.874952 Cr\n0.515782 0.972742 0.250247 Cr\n0.394222 0.859745 0.624975 Cr\n0.270548 0.729452 0.000000 Cr\n0.347459 0.141643 0.750063 Cr\n0.108597 0.891403 0.500000 Cr\n0.140255 0.605778 0.375025 Cr\n0.027258 0.484218 0.749753 Cr\n0.911470 0.676117 0.152980 O\n0.942894 0.712882 0.971927 O\n0.929595 0.054299 0.096750 O\n0.805100 0.929566 0.471542 O\n0.945701 0.070405 0.903250 O\n0.826999 0.941456 0.279007 O\n0.692138 0.817908 0.653318 O\n0.678852 0.803906 0.846623 O\n0.549265 0.685381 0.221230 O\n0.929757 0.411371 0.028067 O\n0.572644 0.696594 0.028707 O\n0.799190 0.282619 0.403337 O\n0.680064 0.160967 0.777741 O\n0.968711 0.453448 0.846442 O\n0.839033 0.319936 0.222259 O\n0.717381 0.200810 0.596663 O\n0.782126 0.543332 0.528291 O\n0.820477 0.586160 0.347188 O\n0.694709 0.461615 0.722153 O\n0.546552 0.031289 0.153558 O\n0.418604 0.906738 0.528368 O\n0.588629 0.070243 0.971933 O\n0.468283 0.951992 0.346664 O\n0.331809 0.808420 0.721668 O\n0.661643 0.426133 0.902803 O\n0.538385 0.305291 0.277847 O\n0.413840 0.179523 0.652812 O\n0.573867 0.338357 0.097197 O\n0.456668 0.217874 0.471709 O\n0.296386 0.780954 0.903446 O\n0.191580 0.668191 0.278332 O\n0.219046 0.703614 0.096554 O\n0.287118 0.057106 0.028073 O\n0.166156 0.926514 0.402990 O\n0.043881 0.817382 0.778308 O\n0.323883 0.088530 0.847020 O\n0.182618 0.956119 0.221692 O\n0.430184 0.552532 0.596344 O\n0.073486 0.833844 0.597010 O\n0.447468 0.569816 0.403656 O\n0.314619 0.450735 0.778770 O\n0.303406 0.427356 0.971293 O\n0.182092 0.307862 0.346682 O\n0.058544 0.173001 0.720993 O\n0.196094 0.321148 0.153377 O\n0.070434 0.194900 0.528458 O\n0.048008 0.531717 0.653336 O\n0.093262 0.581396 0.471632 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.632177598851195,
"density_atomic": 0.11432567323523592,
"volume": 839.706404374028,
"volume_molar": 5.2675314210561215,
"formula_full": "Li32 Mn5 Cr11 O48",
"formula_reduced": "Li32Mn5Cr11O48",
"formula_anonymous": "A5B11C32D48",
"energy": -663.9764830700001,
"energy_per_atom": -6.916421698645834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.67148307,
"band_gap": 0.5009000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.0625082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.282000Z",
"spacegroup": 5
},
{
"id": "mp-1221930",
"created_at": "2022-09-04T14:41:03.557767Z",
"structure_string": "Mn9 Al8 Fe3 Si12 O48\n1.0\n5.862339 8.291895 0.000000\n-5.862339 8.291895 0.000000\n0.000000 8.280963 8.290168\nMn Al Fe Si O\n9 8 3 12 48\ndirect\n0.624641 0.375359 0.500000 Mn\n0.875771 0.374642 0.625483 Mn\n0.625358 0.124229 0.374517 Mn\n0.750158 0.750037 0.875001 Mn\n0.249963 0.249842 0.124999 Mn\n0.125137 0.874863 0.500000 Mn\n0.374868 0.625132 0.000000 Mn\n0.124949 0.625105 0.874894 Mn\n0.374895 0.875051 0.125106 Mn\n0.499568 0.499489 0.251022 Al\n0.500511 0.500432 0.748978 Al\n0.999239 0.999868 0.249557 Al\n0.000132 0.000761 0.750443 Al\n0.499451 0.000621 0.749493 Al\n0.501227 0.999444 0.250054 Al\n0.999379 0.500549 0.250507 Al\n0.000556 0.498773 0.749946 Al\n0.249722 0.249930 0.625291 Fe\n0.750070 0.750278 0.374709 Fe\n0.875277 0.124723 0.000000 Fe\n0.249562 0.249739 0.874884 Si\n0.750261 0.750438 0.125116 Si\n0.625595 0.374405 0.000000 Si\n0.875019 0.124981 0.500000 Si\n0.125134 0.625161 0.374883 Si\n0.374839 0.874866 0.625117 Si\n0.750064 0.750077 0.624367 Si\n0.249923 0.249936 0.375633 Si\n0.374822 0.625178 0.500000 Si\n0.124585 0.875415 0.000000 Si\n0.875126 0.375052 0.124583 Si\n0.624948 0.124874 0.875417 Si\n0.488119 0.417618 0.949068 O\n0.582383 0.511881 0.050932 O\n0.917663 0.988018 0.645437 O\n0.011982 0.082337 0.354563 O\n0.313063 0.617096 0.237163 O\n0.116855 0.813121 0.332397 O\n0.186879 0.883145 0.667603 O\n0.382904 0.686937 0.762837 O\n0.199481 0.104440 0.062811 O\n0.300412 0.395288 0.866689 O\n0.895560 0.800519 0.937189 O\n0.604712 0.699588 0.133311 O\n0.513282 0.583711 0.549212 O\n0.416289 0.486718 0.450788 O\n0.081664 0.014355 0.855005 O\n0.985645 0.918336 0.144995 O\n0.687289 0.382909 0.262657 O\n0.883302 0.187617 0.165730 O\n0.812383 0.116698 0.834270 O\n0.617091 0.312711 0.737343 O\n0.800053 0.894499 0.436152 O\n0.699837 0.605476 0.630871 O\n0.105501 0.199947 0.563848 O\n0.394524 0.300163 0.369129 O\n0.513263 0.916092 0.437705 O\n0.415960 0.013270 0.633105 O\n0.083908 0.486737 0.562295 O\n0.986730 0.584040 0.366895 O\n0.687096 0.116895 0.550162 O\n0.883105 0.312904 0.449838 O\n0.813671 0.380905 0.855413 O\n0.619095 0.186329 0.144587 O\n0.800133 0.605946 0.263620 O\n0.700903 0.895356 0.168227 O\n0.104644 0.299097 0.831773 O\n0.394054 0.199867 0.736380 O\n0.487531 0.082285 0.063329 O\n0.582373 0.987859 0.866805 O\n0.917715 0.512469 0.936671 O\n0.012141 0.417627 0.133195 O\n0.312619 0.883003 0.949812 O\n0.116997 0.687381 0.050188 O\n0.187020 0.616857 0.645727 O\n0.383143 0.812980 0.354273 O\n0.199425 0.395418 0.237900 O\n0.301087 0.104816 0.332484 O\n0.895184 0.698913 0.667516 O\n0.604582 0.800575 0.762100 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mn",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Mn-O-Si",
"density": 4.085223793324964,
"density_atomic": 0.09925946660006824,
"volume": 805.9684656812875,
"volume_molar": 6.067069435567429,
"formula_full": "Mn9 Al8 Fe3 Si12 O48",
"formula_reduced": "Mn9Al8Fe3(SiO4)12",
"formula_anonymous": "A3B8C9D12E48",
"energy": -673.4947955999999,
"energy_per_atom": -8.418684944999999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -618.7387956,
"band_gap": 3.5858,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:10.138000Z",
"spacegroup": 5
},
{
"id": "mp-1173622",
"created_at": "2022-09-04T14:41:03.860172Z",
"structure_string": "Pr10 Te14 Mo2 Cl6 O46\n1.0\n9.284963 3.886325 0.000000\n-9.284963 3.886325 0.000000\n0.000000 2.297023 18.442835\nPr Te Mo Cl O\n10 14 2 6 46\ndirect\n0.239198 0.760802 0.500000 Pr\n0.757812 0.242188 0.500000 Pr\n0.742217 0.520622 0.863418 Pr\n0.520562 0.742063 0.863755 Pr\n0.257937 0.479438 0.136245 Pr\n0.479378 0.257783 0.136582 Pr\n0.179923 0.698472 0.738252 Pr\n0.698452 0.182020 0.738358 Pr\n0.817980 0.301548 0.261642 Pr\n0.301528 0.820077 0.261748 Pr\n0.298551 0.959108 0.889816 Te\n0.959183 0.298380 0.889809 Te\n0.701620 0.040817 0.110191 Te\n0.040892 0.701449 0.110184 Te\n0.848881 0.636879 0.642207 Te\n0.634314 0.846806 0.643451 Te\n0.153194 0.365686 0.356549 Te\n0.363121 0.151119 0.357793 Te\n0.995364 0.995320 0.762021 Te\n0.004680 0.004636 0.237979 Te\n0.405932 0.163517 0.614789 Te\n0.164842 0.407675 0.615422 Te\n0.592325 0.835158 0.384578 Te\n0.836483 0.594068 0.385211 Te\n0.263517 0.263487 0.975278 Mo\n0.736513 0.736483 0.024722 Mo\n0.437647 0.438464 0.714416 Cl\n0.561536 0.562353 0.285584 Cl\n0.499533 0.500467 0.500000 Cl\n0.697223 0.302777 0.000000 Cl\n0.302785 0.697215 0.000000 Cl\n0.035799 0.964201 0.500000 Cl\n0.412646 0.895191 0.836913 O\n0.895029 0.412402 0.836980 O\n0.587598 0.104971 0.163020 O\n0.104809 0.587354 0.163087 O\n0.147442 0.307734 0.029138 O\n0.307716 0.147439 0.029136 O\n0.852561 0.692284 0.970864 O\n0.692266 0.852558 0.970862 O\n0.478184 0.204145 0.840577 O\n0.204193 0.478216 0.840623 O\n0.521784 0.795807 0.159377 O\n0.795855 0.521816 0.159423 O\n0.765626 0.765784 0.810932 O\n0.234216 0.234374 0.189068 O\n0.482725 0.482741 0.922034 O\n0.517259 0.517275 0.077966 O\n0.037436 0.890043 0.692230 O\n0.889587 0.036584 0.691769 O\n0.963416 0.110413 0.308231 O\n0.109957 0.962564 0.307770 O\n0.823923 0.517348 0.733704 O\n0.516669 0.823112 0.733980 O\n0.176888 0.483331 0.266020 O\n0.482652 0.176077 0.266296 O\n0.112147 0.112135 0.912665 O\n0.887865 0.887853 0.087335 O\n0.072420 0.701049 0.614052 O\n0.703041 0.071746 0.612996 O\n0.928254 0.296959 0.387004 O\n0.298951 0.927580 0.385948 O\n0.682615 0.356387 0.609821 O\n0.356986 0.682982 0.610037 O\n0.317018 0.643014 0.389963 O\n0.643613 0.317385 0.390179 O\n0.096557 0.817892 0.830534 O\n0.817729 0.096526 0.830423 O\n0.903474 0.182271 0.169577 O\n0.182108 0.903443 0.169466 O\n0.402684 0.026076 0.690676 O\n0.026145 0.402641 0.690918 O\n0.597359 0.973855 0.309082 O\n0.973924 0.597316 0.309324 O\n0.429972 0.067823 0.535342 O\n0.067181 0.426078 0.535032 O\n0.573922 0.932819 0.464968 O\n0.932177 0.570028 0.464658 O\n",
"nsites": 78,
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"elements": [
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"Te",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Pr-Te",
"density": 5.409611768337133,
"density_atomic": 0.05860270090474968,
"volume": 1330.9966741426792,
"volume_molar": 10.276217080485981,
"formula_full": "Pr10 Te14 Mo2 Cl6 O46",
"formula_reduced": "Pr5Te7MoCl3O23",
"formula_anonymous": "AB3C5D7E23",
"energy": -537.27261525,
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"updated_at": "2021-11-28T01:35:07.963000Z",
"spacegroup": 5
},
{
"id": "mp-1235685",
"created_at": "2022-09-04T14:41:03.989696Z",
"structure_string": "Rb4 Li1 Se4 O14\n1.0\n7.454005 4.116115 0.300314\n7.454005 -4.116115 0.300314\n-0.881009 0.000000 -7.574599\nRb Li Se O\n4 1 4 14\ndirect\n0.066014 0.607865 0.318660 Rb\n0.392135 0.933986 0.181340 Rb\n0.874128 0.425505 0.674456 Rb\n0.574495 0.125872 0.825544 Rb\n0.495416 0.504584 0.250000 Li\n0.696740 0.122332 0.365177 Se\n0.877668 0.303260 0.134823 Se\n0.326655 0.846068 0.637548 Se\n0.153932 0.673345 0.862452 Se\n0.680556 0.242175 0.560205 O\n0.757824 0.319444 0.939795 O\n0.355042 0.705432 0.455773 O\n0.294567 0.644958 0.044227 O\n0.507688 0.260217 0.229762 O\n0.739783 0.492312 0.270238 O\n0.508610 0.773287 0.783467 O\n0.226713 0.491390 0.716533 O\n0.700602 0.924463 0.387466 O\n0.075537 0.299398 0.112534 O\n0.233709 0.063553 0.593927 O\n0.936447 0.766291 0.906073 O\n0.896234 0.103766 0.250000 O\n0.137838 0.862162 0.750000 O\n",
"nsites": 23,
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"elements": [
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"Li",
"Se",
"O"
],
"chemical_system": "Li-O-Rb-Se",
"density": 3.1897004415786365,
"density_atomic": 0.04971654290564497,
"volume": 462.6226735766961,
"volume_molar": 12.11295156107129,
"formula_full": "Rb4 Li1 Se4 O14",
"formula_reduced": "Rb4Li(Se2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -124.73060085,
"energy_per_atom": -5.423069602173913,
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"updated_at": "2021-11-28T01:35:08.575000Z",
"spacegroup": 5
},
{
"id": "mp-1227830",
"created_at": "2022-09-04T14:41:04.543659Z",
"structure_string": "Ba2 Sr4 Sn6 O18\n1.0\n2.937548 5.047533 0.000000\n-2.937548 5.047533 0.000000\n0.000000 0.057249 14.284909\nBa Sr Sn O\n2 4 6 18\ndirect\n0.665632 0.668199 0.667039 Ba\n0.331801 0.334368 0.332961 Ba\n0.993305 0.006695 0.000000 Sr\n0.009750 0.990250 0.500000 Sr\n0.677291 0.655567 0.164755 Sr\n0.344433 0.322709 0.835245 Sr\n0.333661 0.333142 0.584254 Sn\n0.001643 0.999193 0.247440 Sn\n0.667008 0.665784 0.918319 Sn\n0.000807 0.998357 0.752560 Sn\n0.666858 0.666339 0.415746 Sn\n0.334216 0.332992 0.081681 Sn\n0.468120 0.984942 0.508066 O\n0.130742 0.648682 0.173335 O\n0.801686 0.307960 0.847734 O\n0.015058 0.531880 0.491934 O\n0.692040 0.198314 0.152266 O\n0.351318 0.869258 0.826665 O\n0.638254 0.161496 0.682398 O\n0.304455 0.827355 0.346135 O\n0.972777 0.464165 0.013625 O\n0.172645 0.695545 0.653865 O\n0.838504 0.361746 0.317602 O\n0.535835 0.027223 0.986375 O\n0.568928 0.431072 0.500000 O\n0.242805 0.089515 0.163660 O\n0.910485 0.757195 0.836340 O\n0.119372 0.213194 0.668277 O\n0.786806 0.880628 0.331723 O\n0.423764 0.576236 0.000000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Sr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Sr",
"density": 6.371376238040495,
"density_atomic": 0.07081897589502355,
"volume": 423.6152757203045,
"volume_molar": 8.503569394912947,
"formula_full": "Ba2 Sr4 Sn6 O18",
"formula_reduced": "BaSr2(SnO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -202.00054273,
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"updated_at": "2021-11-28T01:35:10.599000Z",
"spacegroup": 5
},
{
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