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{
"id": "mp-643706",
"created_at": "2022-09-04T14:42:41.963805Z",
"structure_string": "Cs6 Mn2 H10\n1.0\n-4.220438 4.220438 6.318878\n4.220438 -4.220438 6.318878\n4.220438 4.220438 -6.318878\nCs Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.183376 0.683376 0.866751 Cs\n0.816624 0.316624 0.133249 Cs\n0.683376 0.816624 0.500000 Cs\n0.316624 0.183376 0.500000 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.453286 0.953286 0.738498 H\n0.214788 0.714788 0.261502 H\n0.953286 0.214788 0.500000 H\n0.714788 0.453286 0.500000 H\n0.546714 0.046714 0.261502 H\n0.785212 0.285212 0.738498 H\n0.046714 0.785212 0.500000 H\n0.285212 0.546714 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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"formula_full": "Cs6 Mn2 H10",
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"updated_at": "2021-11-28T01:35:50.202000Z",
"spacegroup": 140
},
{
"id": "mp-1112380",
"created_at": "2022-09-04T14:46:19.862316Z",
"structure_string": "K2 Cu1 Mo1 Cl6\n1.0\n7.072344 -0.000000 -0.000000\n3.536172 6.124830 -0.000000\n3.536172 2.041610 5.774545\nK Cu Mo Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Mo\n0.247596 0.752404 0.247596 Cl\n0.752404 0.752404 0.247596 Cl\n0.752404 0.247596 0.752404 Cl\n0.752404 0.247596 0.247596 Cl\n0.247596 0.752404 0.752404 Cl\n0.247596 0.247596 0.752404 Cl\n",
"nsites": 10,
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"elements": [
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"Mo",
"Cl"
],
"chemical_system": "Cl-Cu-K-Mo",
"density": 2.9900115925038224,
"density_atomic": 0.039978345256006236,
"volume": 250.1354154596388,
"volume_molar": 15.06350680959025,
"formula_full": "K2 Cu1 Mo1 Cl6",
"formula_reduced": "K2CuMoCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.62159539,
"energy_per_atom": -4.362159539,
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"band_gap": 0.7574000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.201000Z",
"spacegroup": 225
},
{
"id": "mp-1221863",
"created_at": "2022-09-04T14:43:14.995724Z",
"structure_string": "Mn2 In1 Cu1 Te4\n1.0\n-2.927857 2.927857 5.835930\n2.927857 -2.927857 5.835930\n2.927857 2.927857 -5.835930\nMn In Cu Te\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Te\n0.234721 0.234721 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.765279 0.765279 0.000000 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"In",
"Cu",
"Te"
],
"chemical_system": "Cu-In-Mn-Te",
"density": 6.627205173589039,
"density_atomic": 0.03997792038167827,
"volume": 200.11045906395796,
"volume_molar": 15.063666900392159,
"formula_full": "Mn2 In1 Cu1 Te4",
"formula_reduced": "Mn2InCuTe4",
"formula_anonymous": "ABC2D4",
"energy": -39.8834162,
"energy_per_atom": -4.985427025,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:12.333000Z",
"spacegroup": 139
},
{
"id": "mp-1182592",
"created_at": "2022-09-04T14:39:42.989481Z",
"structure_string": "La1 Al1 O3\n1.0\n3.895756 1.904672 1.892524\n-3.754696 3.663394 3.663586\n-1.941751 -3.871401 1.978930\nLa Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-La-O",
"density": 2.839688462711673,
"density_atomic": 0.039977060019351536,
"volume": 125.07172857582998,
"volume_molar": 15.06399109160325,
"formula_full": "La1 Al1 O3",
"formula_reduced": "LaAlO3",
"formula_anonymous": "ABC3",
"energy": -27.61156895,
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"updated_at": "2021-11-28T01:34:38.768000Z",
"spacegroup": 191
},
{
"id": "mp-8756",
"created_at": "2022-09-04T14:41:29.531715Z",
"structure_string": "K2 Li2 Se2\n1.0\n4.529676 0.000000 0.000000\n0.000000 4.529676 0.000000\n0.000000 0.000000 7.314862\nK Li Se\n2 2 2\ndirect\n0.500000 0.000000 0.661844 K\n0.000000 0.500000 0.338156 K\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.192204 Se\n0.000000 0.500000 0.807796 Se\n",
"nsites": 6,
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"elements": [
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"Li",
"Se"
],
"chemical_system": "K-Li-Se",
"density": 2.7659623182266633,
"density_atomic": 0.03997705848666318,
"volume": 150.0860800451757,
"volume_molar": 15.063991669144588,
"formula_full": "K2 Li2 Se2",
"formula_reduced": "KLiSe",
"formula_anonymous": "ABC",
"energy": -21.25433557,
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"updated_at": "2021-11-28T01:35:22.389000Z",
"spacegroup": 129
},
{
"id": "mp-680747",
"created_at": "2022-09-04T14:44:26.699499Z",
"structure_string": "K24 B54 Se54\n1.0\n10.019244 0.000000 0.000000\n-4.483232 15.627939 0.000000\n-2.789441 -7.800232 21.088175\nK B Se\n24 54 54\ndirect\n0.300080 0.400338 0.144711 K\n0.853968 0.850285 0.715721 K\n0.819073 0.910132 0.368836 K\n0.341150 0.828016 0.621719 K\n0.447002 0.839083 0.000006 K\n0.215067 0.745801 0.804227 K\n0.795336 0.753205 0.148393 K\n0.826913 0.604817 0.516859 K\n0.583958 0.097929 0.833127 K\n0.750884 0.264727 0.166438 K\n0.808754 0.390232 0.998776 K\n0.643436 0.605801 0.853272 K\n0.485119 0.505673 0.999899 K\n0.716687 0.206926 0.377795 K\n0.155347 0.254057 0.853649 K\n0.307548 0.087546 0.483307 K\n0.137913 0.595487 0.001243 K\n0.174570 0.372861 0.448860 K\n0.411590 0.941228 0.195620 K\n0.450785 0.541354 0.630297 K\n0.579886 0.484505 0.317769 K\n0.136170 0.136083 0.285495 K\n0.723885 0.920076 0.551452 K\n0.261365 0.167345 0.680174 K\n0.105989 0.589209 0.261500 B\n0.028390 0.398375 0.316560 B\n0.166394 0.016319 0.834226 B\n0.143244 0.774088 0.331925 B\n0.118065 0.869159 0.495108 B\n0.802450 0.256870 0.601782 B\n0.986326 0.023133 0.932038 B\n0.458762 0.679616 0.492325 B\n0.014062 0.664220 0.292523 B\n0.908160 0.440827 0.737623 B\n0.836692 0.983407 0.165845 B\n0.058022 0.911621 0.000101 B\n0.098554 0.274183 0.999231 B\n0.809115 0.512434 0.177378 B\n0.992952 0.620035 0.661984 B\n0.054201 0.091308 0.068188 B\n0.716563 0.257703 0.665355 B\n0.982213 0.325472 0.632496 B\n0.722434 0.372124 0.706771 B\n0.632002 0.336510 0.821891 B\n0.811978 0.442420 0.667337 B\n0.670843 0.818814 0.833683 B\n0.844916 0.328225 0.738175 B\n0.940990 0.089270 0.999984 B\n0.874215 0.016172 0.042913 B\n0.946562 0.910556 0.932166 B\n0.253177 0.768454 0.398408 B\n0.349300 0.692459 0.367244 B\n0.199981 0.654754 0.397990 B\n0.012597 0.369884 0.717354 B\n0.987403 0.438735 0.670777 B\n0.831389 0.973471 0.957380 B\n0.969140 0.188561 0.507932 B\n0.219223 0.581946 0.324971 B\n0.854873 0.369919 0.600908 B\n0.329641 0.956833 0.337396 B\n0.069786 0.706526 0.377451 B\n0.014755 0.978415 0.068110 B\n0.623647 0.374394 0.503954 B\n0.692748 0.328990 0.621821 B\n0.315570 0.767333 0.328793 B\n0.121565 0.095769 0.000136 B\n0.183107 0.526708 0.835849 B\n0.879426 0.906659 0.000122 B\n0.169291 0.702496 0.261784 B\n0.294384 0.652041 0.282376 B\n0.894826 0.257281 0.674905 B\n0.891007 0.724403 0.000172 B\n0.169071 0.027933 0.042855 B\n0.050452 0.591708 0.334448 B\n0.126692 0.985286 0.957513 B\n0.331175 0.181252 0.166162 B\n0.349063 0.691440 0.164525 B\n0.713711 0.082046 0.683354 B\n0.998575 0.547836 0.819348 Se\n0.082956 0.963531 0.557967 Se\n0.861254 0.804250 0.850552 Se\n0.953375 0.271421 0.302706 Se\n0.363080 0.077259 0.102121 Se\n0.916789 0.142695 0.685411 Se\n0.771406 0.151640 0.520725 Se\n0.139790 0.195312 0.150948 Se\n0.991281 0.486263 0.180561 Se\n0.202015 0.412901 0.778602 Se\n0.458824 0.883076 0.331165 Se\n0.811506 0.626942 0.243474 Se\n0.146071 0.397358 0.998941 Se\n0.833335 0.394956 0.518678 Se\n0.957413 0.757933 0.438066 Se\n0.229840 0.456627 0.314903 Se\n0.536869 0.706778 0.420504 Se\n0.126479 0.894910 0.333130 Se\n0.343551 0.613157 0.902000 Se\n0.568879 0.384767 0.755511 Se\n0.089412 0.793763 0.000334 Se\n0.901526 0.204122 0.999282 Se\n0.476325 0.261501 0.239160 Se\n0.128102 0.552170 0.668199 Se\n0.237515 0.024400 0.761058 Se\n0.750408 0.788478 0.000422 Se\n0.584756 0.702956 0.570685 Se\n0.015361 0.132824 0.429476 Se\n0.261543 0.975569 0.898283 Se\n0.444934 0.712225 0.099132 Se\n0.118285 0.288138 0.579954 Se\n0.179388 0.727851 0.180051 Se\n0.052515 0.738916 0.656695 Se\n0.638065 0.923465 0.897177 Se\n0.652963 0.969202 0.697438 Se\n0.313076 0.875334 0.480702 Se\n0.524698 0.406515 0.441605 Se\n0.794176 0.562118 0.666246 Se\n0.639062 0.428570 0.116037 Se\n0.912168 0.479198 0.338721 Se\n0.395475 0.081259 0.343339 Se\n0.246829 0.216204 0.999911 Se\n0.989368 0.044314 0.849177 Se\n0.740646 0.025627 0.102869 Se\n0.523520 0.314749 0.883161 Se\n0.248131 0.630267 0.478975 Se\n0.810526 0.306350 0.819148 Se\n0.764038 0.972934 0.238026 Se\n0.011953 0.953912 0.149800 Se\n0.520006 0.319984 0.560796 Se\n0.525378 0.736119 0.761398 Se\n0.422982 0.633572 0.221481 Se\n0.823658 0.602468 0.001089 Se\n0.574674 0.140723 0.661528 Se\n",
"nsites": 132,
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"elements": [
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],
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"volume": 3301.9892685410105,
"volume_molar": 15.064427396335914,
"formula_full": "K24 B54 Se54",
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"updated_at": "2021-11-28T01:36:41.268000Z",
"spacegroup": 8
},
{
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