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{
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"results": [
{
"id": "mp-1177832",
"created_at": "2022-09-04T14:41:34.586542Z",
"structure_string": "Li3 Mn28 O56\n1.0\n4.154674 9.286551 0.000000\n-4.154674 9.286551 0.000000\n0.000000 1.830361 12.999387\nLi Mn O\n3 28 56\ndirect\n0.197237 0.802763 0.000000 Li\n0.660716 0.767920 0.357002 Li\n0.232080 0.339284 0.642998 Li\n0.784123 0.144599 0.107441 Mn\n0.644638 0.497713 0.036327 Mn\n0.501142 0.858269 0.963603 Mn\n0.141731 0.498858 0.036397 Mn\n0.071878 0.928629 0.251094 Mn\n0.502287 0.355362 0.963673 Mn\n0.784768 0.642018 0.106824 Mn\n0.428845 0.784493 0.178682 Mn\n0.071495 0.427653 0.250145 Mn\n0.357004 0.712769 0.393297 Mn\n0.927521 0.786229 0.178592 Mn\n0.212039 0.072749 0.321255 Mn\n0.287231 0.642996 0.606703 Mn\n0.355952 0.215596 0.392043 Mn\n0.000617 0.355499 0.463376 Mn\n0.715145 0.072276 0.321158 Mn\n0.643072 0.498304 0.535854 Mn\n0.501696 0.356928 0.464146 Mn\n0.927724 0.284855 0.678842 Mn\n0.784404 0.644048 0.607957 Mn\n0.644501 0.999383 0.536624 Mn\n0.071371 0.928122 0.748906 Mn\n0.855401 0.215877 0.892559 Mn\n0.213771 0.072479 0.821408 Mn\n0.572347 0.928505 0.749855 Mn\n0.927251 0.787961 0.678745 Mn\n0.357982 0.215232 0.893176 Mn\n0.215507 0.571155 0.821318 Mn\n0.743821 0.131049 0.968759 O\n0.868951 0.256179 0.031241 O\n0.555053 0.382093 0.094085 O\n0.018313 0.903176 0.118381 O\n0.414284 0.740135 0.041500 O\n0.733252 0.614074 0.978321 O\n0.827928 0.154420 0.246095 O\n0.667624 0.555393 0.165520 O\n0.385926 0.266748 0.021679 O\n0.542373 0.867352 0.103371 O\n0.025155 0.416075 0.114315 O\n0.188970 0.015273 0.192018 O\n0.900135 0.732249 0.049839 O\n0.314156 0.702893 0.254608 O\n0.444795 0.824610 0.317805 O\n0.152864 0.542236 0.174482 O\n0.838390 0.668775 0.239124 O\n0.127375 0.951412 0.380214 O\n0.274628 0.599735 0.468955 O\n0.300180 0.190736 0.261895 O\n0.702231 0.030062 0.183461 O\n0.587882 0.474570 0.405757 O\n0.984807 0.318456 0.325956 O\n0.113074 0.440368 0.389043 O\n0.952705 0.842013 0.308138 O\n0.400265 0.725372 0.531045 O\n0.525430 0.412118 0.594243 O\n0.238644 0.127679 0.451082 O\n0.601546 0.986010 0.396643 O\n0.760033 0.588100 0.474809 O\n0.048588 0.872625 0.619786 O\n0.886295 0.274123 0.539718 O\n0.475844 0.301485 0.335080 O\n0.013990 0.398454 0.603357 O\n0.297107 0.685844 0.745392 O\n0.411900 0.239967 0.525191 O\n0.725877 0.113705 0.460282 O\n0.698515 0.524156 0.664920 O\n0.845580 0.172072 0.753905 O\n0.559632 0.886926 0.610957 O\n0.872321 0.761356 0.548918 O\n0.157987 0.047295 0.691862 O\n0.096824 0.981687 0.881619 O\n0.809264 0.699820 0.738105 O\n0.681544 0.015193 0.674044 O\n0.969938 0.297769 0.816539 O\n0.617907 0.444947 0.905915 O\n0.457764 0.847136 0.825518 O\n0.331225 0.161610 0.760876 O\n0.175390 0.555205 0.682195 O\n0.267751 0.099865 0.950161 O\n0.583925 0.974845 0.885685 O\n0.984727 0.811030 0.807982 O\n0.132648 0.457627 0.896629 O\n0.444607 0.332376 0.834480 O\n0.259865 0.585716 0.958500 O\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.064115053303246,
"density_atomic": 0.08673112575069074,
"volume": 1003.100089465945,
"volume_molar": 6.943459695554614,
"formula_full": "Li3 Mn28 O56",
"formula_reduced": "Li3Mn28O56",
"formula_anonymous": "A3B28C56",
"energy": -698.91399058,
"energy_per_atom": -8.033494144597702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -613.73799058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.2224248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.541000Z",
"spacegroup": 5
},
{
"id": "mp-769492",
"created_at": "2022-09-04T14:41:34.539008Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n-6.519384 0.000000 0.000000\n0.153189 10.160624 0.000000\n-0.016660 -4.976898 -9.055545\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.030502 0.256229 0.250422 Na\n0.989558 0.745897 0.250277 Na\n0.515547 0.745797 0.247344 Na\n0.010442 0.254103 0.749723 Na\n0.484453 0.254203 0.752656 Na\n0.969498 0.743771 0.749578 Na\n0.744347 0.342456 0.065261 Ni\n0.254700 0.653487 0.439356 Ni\n0.745300 0.346513 0.560644 Ni\n0.255653 0.657544 0.934739 Ni\n0.249879 0.422506 0.069221 P\n0.750706 0.573128 0.425872 P\n0.249294 0.426872 0.574128 P\n0.750121 0.577494 0.930779 P\n0.251021 0.928780 0.107705 C\n0.250491 0.925534 0.606025 C\n0.749509 0.074466 0.393975 C\n0.748979 0.071220 0.892295 C\n0.750006 0.126935 0.034238 O\n0.060780 0.322336 0.054946 O\n0.436594 0.323690 0.048900 O\n0.758865 0.424360 0.279266 O\n0.243285 0.464319 0.445103 O\n0.753708 0.538317 0.060214 O\n0.250980 0.571408 0.217317 O\n0.938406 0.676569 0.442694 O\n0.564467 0.668902 0.434086 O\n0.254237 0.825517 0.149922 O\n0.249890 0.825701 0.649955 O\n0.256700 0.865230 0.462504 O\n0.755048 0.935052 0.308311 O\n0.751157 0.934329 0.802892 O\n0.248843 0.065671 0.197108 O\n0.244952 0.064948 0.691689 O\n0.743300 0.134770 0.537496 O\n0.750110 0.174299 0.350045 O\n0.745763 0.174483 0.850078 O\n0.061594 0.323431 0.557306 O\n0.435533 0.331098 0.565914 O\n0.749020 0.428592 0.782683 O\n0.246292 0.461683 0.939786 O\n0.756715 0.535681 0.554897 O\n0.241135 0.575640 0.720734 O\n0.563406 0.676310 0.951100 O\n0.939220 0.677664 0.945054 O\n0.249994 0.873065 0.965762 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.7478712885228744,
"density_atomic": 0.07668603721519356,
"volume": 599.8484426951999,
"volume_molar": 7.852982079515842,
"formula_full": "Na6 Ni4 P4 C4 O28",
"formula_reduced": "Na3Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -319.54679802,
"energy_per_atom": -6.946669522173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.14679802,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.098022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.281000Z",
"spacegroup": 2
},
{
"id": "mp-1212385",
"created_at": "2022-09-04T14:41:34.636892Z",
"structure_string": "Ho4 Ga18 Ru6\n1.0\n3.770229 -6.469381 0.000000\n3.770229 6.469381 0.000000\n0.000000 0.000000 9.727291\nHo Ga Ru\n4 18 6\ndirect\n0.996981 0.669295 0.250000 Ho\n0.003019 0.330705 0.750000 Ho\n0.669295 0.996981 0.250000 Ho\n0.330705 0.003019 0.750000 Ho\n0.125487 0.125487 0.250000 Ga\n0.874513 0.874513 0.750000 Ga\n0.005076 0.335257 0.076135 Ga\n0.994924 0.664743 0.923865 Ga\n0.994924 0.664743 0.576135 Ga\n0.335257 0.005076 0.423865 Ga\n0.005076 0.335257 0.423865 Ga\n0.664743 0.994924 0.576135 Ga\n0.664743 0.994924 0.923865 Ga\n0.335257 0.005076 0.076135 Ga\n0.336879 0.336879 0.560127 Ga\n0.663121 0.663121 0.439873 Ga\n0.663121 0.663121 0.060127 Ga\n0.336879 0.336879 0.939873 Ga\n0.336675 0.547930 0.250000 Ga\n0.663325 0.452070 0.750000 Ga\n0.547930 0.336675 0.250000 Ga\n0.452070 0.663325 0.750000 Ga\n0.674014 0.325986 0.000000 Ru\n0.325986 0.674014 0.000000 Ru\n0.325986 0.674014 0.500000 Ru\n0.674014 0.325986 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ho-Ru",
"density": 8.822594729876714,
"density_atomic": 0.05900728993587236,
"volume": 474.51764062422956,
"volume_molar": 10.205757231936447,
"formula_full": "Ho4 Ga18 Ru6",
"formula_reduced": "Ho2(Ga3Ru)3",
"formula_anonymous": "A2B3C9",
"energy": -143.45183406,
"energy_per_atom": -5.123279787857143,
"energy_above_hull": null,
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"energy_uncorrected": -143.45183406,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:25.210000Z",
"spacegroup": 63
},
{
"id": "mp-5716",
"created_at": "2022-09-04T14:41:34.638280Z",
"structure_string": "Ba1 Mo6 S8\n1.0\n6.658515 0.000000 0.000000\n0.244924 6.727106 0.000000\n0.089084 0.102060 6.793354\nBa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.567425 0.416517 0.233250 Mo\n0.432575 0.583483 0.766750 Mo\n0.418016 0.233525 0.563887 Mo\n0.581984 0.766475 0.436113 Mo\n0.241776 0.563699 0.419526 Mo\n0.758224 0.436301 0.580474 Mo\n0.260991 0.245740 0.252180 S\n0.739009 0.754260 0.747820 S\n0.392040 0.730210 0.125827 S\n0.607960 0.269790 0.874173 S\n0.733580 0.123171 0.386711 S\n0.266420 0.876829 0.613289 S\n0.125682 0.391617 0.733124 S\n0.874318 0.608383 0.266876 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"S"
],
"chemical_system": "Ba-Mo-S",
"density": 5.290554442026202,
"density_atomic": 0.04929482843916732,
"volume": 304.29155501597637,
"volume_molar": 12.216577175903293,
"formula_full": "Ba1 Mo6 S8",
"formula_reduced": "Ba(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -117.55031262,
"energy_per_atom": -7.836687508,
"energy_above_hull": null,
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"energy_uncorrected": -113.52631262,
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"updated_at": "2021-11-28T01:35:23.045000Z",
"spacegroup": 2
},
{
"id": "mp-1224654",
"created_at": "2022-09-04T14:41:34.671235Z",
"structure_string": "Gd2 Ti2 Nb2 Bi4 O18\n1.0\n5.508722 0.000000 0.000000\n0.000000 5.430654 0.000000\n0.000000 2.621695 12.650892\nGd Ti Nb Bi O\n2 2 2 4 18\ndirect\n0.490659 0.241770 0.000216 Gd\n0.990659 0.758230 0.999784 Gd\n0.529088 0.664953 0.168676 Ti\n0.029088 0.335047 0.831324 Ti\n0.533839 0.822886 0.831155 Nb\n0.033839 0.177114 0.168845 Nb\n0.480217 0.021120 0.397379 Bi\n0.475102 0.425946 0.601982 Bi\n0.980217 0.978880 0.602621 Bi\n0.975102 0.574054 0.398018 Bi\n0.745663 0.257860 0.498933 O\n0.744136 0.755317 0.501241 O\n0.245663 0.742140 0.501067 O\n0.244136 0.244683 0.498759 O\n0.578765 0.657529 0.999555 O\n0.078765 0.342471 0.000445 O\n0.853872 0.475787 0.173368 O\n0.858898 0.641076 0.826924 O\n0.353872 0.524213 0.826632 O\n0.358898 0.358924 0.173076 O\n0.548865 0.680503 0.306680 O\n0.545086 0.983578 0.687228 O\n0.048865 0.319497 0.693320 O\n0.045086 0.016422 0.312772 O\n0.767294 0.982395 0.118474 O\n0.768315 0.100013 0.881259 O\n0.267294 0.017605 0.881526 O\n0.268315 0.899987 0.118741 O\n",
"nsites": 28,
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],
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"density": 7.5464498498468275,
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"volume": 378.4636190661206,
"volume_molar": 8.13986138055428,
"formula_full": "Gd2 Ti2 Nb2 Bi4 O18",
"formula_reduced": "GdTiNbBi2O9",
"formula_anonymous": "ABCD2E9",
"energy": -248.87723878000003,
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"updated_at": "2021-11-28T01:35:28.428000Z",
"spacegroup": 4
},
{
"id": "mp-1103410",
"created_at": "2022-09-04T14:41:34.679185Z",
"structure_string": "Bi6 Te4 S2\n1.0\n2.189290 -3.791962 0.000000\n2.189290 3.791962 0.000000\n0.000000 0.000000 24.587575\nBi Te S\n6 4 2\ndirect\n0.000000 0.000000 0.883407 Bi\n0.000000 0.000000 0.116593 Bi\n0.666667 0.333333 0.712531 Bi\n0.333333 0.666667 0.287469 Bi\n0.333333 0.666667 0.535190 Bi\n0.666667 0.333333 0.464810 Bi\n0.333333 0.666667 0.796613 Te\n0.666667 0.333333 0.203387 Te\n0.000000 0.000000 0.639261 Te\n0.000000 0.000000 0.360739 Te\n0.666667 0.333333 0.933302 S\n0.333333 0.666667 0.066698 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"Te",
"S"
],
"chemical_system": "Bi-S-Te",
"density": 7.43721424052128,
"density_atomic": 0.029394649282081048,
"volume": 408.2375634029146,
"volume_molar": 20.487200586098137,
"formula_full": "Bi6 Te4 S2",
"formula_reduced": "Bi3Te2S",
"formula_anonymous": "AB2C3",
"energy": -49.13648241,
"energy_per_atom": -4.0947068675,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:28.358000Z",
"spacegroup": 164
},
{
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