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{
"id": "mp-1226463",
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{
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"formula_full": "Fe12 O12 F12",
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{
"id": "mp-778202",
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"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n3.161915 0.000000 0.000000\n0.000000 8.264316 0.000000\n0.000000 0.003690 14.313627\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.500000 0.707439 0.010513 Li\n0.500000 0.658016 0.642019 Li\n0.500000 0.632689 0.348091 Li\n0.500000 0.207047 0.506554 Li\n0.500000 0.160131 0.142281 Li\n0.500000 0.134534 0.850503 Li\n0.000000 0.865835 0.493632 Mn\n0.000000 0.808022 0.820160 Mn\n0.000000 0.325663 0.685914 Mn\n0.000000 0.824266 0.183698 Fe\n0.000000 0.363553 0.996601 Fe\n0.000000 0.313079 0.320058 Fe\n0.500000 0.000348 0.331395 B\n0.000000 0.001958 0.000558 B\n0.500000 0.999802 0.666674 B\n0.500000 0.499685 0.835388 B\n0.000000 0.498120 0.499514 B\n0.500000 0.500035 0.166469 B\n0.500000 0.991011 0.569691 O\n0.500000 0.982027 0.234663 O\n0.500000 0.863144 0.388287 O\n0.500000 0.858681 0.719481 O\n0.000000 0.849341 0.042422 O\n0.500000 0.652788 0.876037 O\n0.500000 0.652391 0.208298 O\n0.000000 0.635340 0.556190 O\n0.000000 0.513926 0.402382 O\n0.500000 0.487050 0.069559 O\n0.500000 0.485410 0.738197 O\n0.500000 0.362273 0.891593 O\n0.500000 0.361191 0.221663 O\n0.000000 0.344659 0.539540 O\n0.500000 0.154273 0.371312 O\n0.500000 0.149385 0.710896 O\n0.000000 0.140452 0.056014 O\n0.000000 0.016438 0.903752 O\n",
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"volume_molar": 6.256842213713771,
"formula_full": "Li6 Mn3 Fe3 B6 O18",
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"energy": -280.78803814,
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"spacegroup": 6
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{
"id": "mp-1220414",
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"structure_string": "Nb2 Rh4\n1.0\n2.853340 0.000000 0.000000\n0.000000 4.828935 0.000000\n0.000000 1.789141 6.754791\nNb Rh\n2 4\ndirect\n0.500000 0.269089 0.653634 Nb\n0.500000 0.518293 0.014519 Nb\n0.000000 0.760280 0.669739 Rh\n0.000000 0.212429 0.332560 Rh\n0.000000 0.014573 0.993730 Rh\n0.500000 0.725336 0.335818 Rh\n",
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"volume": 93.07151864302041,
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"formula_full": "Nb2 Rh4",
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{
"id": "mp-1228436",
"created_at": "2022-09-04T14:48:14.910805Z",
"structure_string": "Al3 Ga1 N4\n1.0\n3.148585 0.000000 0.000000\n0.000000 5.077681 0.000000\n0.000000 0.003230 5.451585\nAl Ga N\n3 1 4\ndirect\n0.500000 0.499789 0.832708 Al\n0.500000 0.000857 0.164936 Al\n0.000000 0.000727 0.668559 Al\n0.000000 0.499937 0.333683 Ga\n0.000000 0.110525 0.333781 N\n0.500000 0.122601 0.832849 N\n0.500000 0.625858 0.158923 N\n0.000000 0.623307 0.674560 N\n",
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"formula_full": "Al3 Ga1 N4",
"formula_reduced": "Al3GaN4",
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"energy": -58.38974528,
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{
"id": "mp-1226773",
"created_at": "2022-09-04T14:48:16.565666Z",
"structure_string": "Cd1 Ag2 Sn1 S4\n1.0\n4.142784 0.000000 0.000000\n0.000000 6.828983 0.000000\n0.000000 0.015098 7.245203\nCd Ag Sn S\n1 2 1 4\ndirect\n0.000000 0.118697 0.169264 Cd\n0.500000 0.123759 0.658033 Ag\n0.500000 0.642640 0.328746 Ag\n0.000000 0.637483 0.848645 Sn\n0.500000 0.506710 0.677457 S\n0.000000 0.503776 0.157476 S\n0.500000 0.011414 0.331267 S\n0.000000 0.990720 0.829111 S\n",
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"density": 4.659150342317154,
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"volume": 204.97404900363492,
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"formula_full": "Cd1 Ag2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
"energy": -31.47121023,
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{
"id": "mp-1227194",
"created_at": "2022-09-04T14:48:14.721065Z",
"structure_string": "Ca1 La3 Fe4 O12\n1.0\n7.864064 0.000000 0.000000\n0.000000 5.559366 0.000000\n0.000000 0.005764 5.568198\nCa La Fe O\n1 3 4 12\ndirect\n0.000000 0.492492 0.468125 Ca\n0.000000 0.007098 0.969518 La\n0.500000 0.506537 0.529978 La\n0.500000 0.994754 0.031150 La\n0.245649 0.000775 0.499738 Fe\n0.753844 0.499550 0.000550 Fe\n0.754351 0.000775 0.499738 Fe\n0.246156 0.499550 0.000550 Fe\n0.787151 0.213303 0.213188 O\n0.208016 0.284039 0.715394 O\n0.291578 0.783729 0.784106 O\n0.706094 0.720118 0.280980 O\n0.708422 0.783729 0.784106 O\n0.293906 0.720118 0.280980 O\n0.212849 0.213303 0.213188 O\n0.791984 0.284039 0.715394 O\n0.000000 0.577187 0.021992 O\n0.000000 0.916800 0.516799 O\n0.500000 0.426766 0.985930 O\n0.500000 0.075339 0.488594 O\n",
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{
"id": "mp-1094068",
"created_at": "2022-09-04T14:48:13.741697Z",
"structure_string": "Sr1 Er2 O4\n1.0\n3.231615 0.000000 0.000000\n0.000000 6.049805 0.000000\n0.000000 0.519096 7.812085\nSr Er O\n1 2 4\ndirect\n0.500000 0.337092 0.820544 Sr\n0.000000 0.478083 0.348827 Er\n0.000000 0.993448 0.156200 Er\n0.500000 0.239990 0.218233 O\n0.500000 0.739193 0.222085 O\n0.500000 0.453156 0.530963 O\n0.000000 0.085820 0.899750 O\n",
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"elements": [
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"volume": 152.73126605505564,
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{
"id": "mp-1224665",
"created_at": "2022-09-04T14:48:13.947112Z",
"structure_string": "Lu12 Co31 Sn16\n1.0\n-0.002475 0.001289 -7.454138\n-4.353366 -7.540207 -0.000143\n-13.141241 7.587051 -0.005682\nLu Co Sn\n12 31 16\ndirect\n0.497624 0.287509 0.238011 Lu\n0.505273 0.785218 0.738676 Lu\n0.497607 0.712452 0.238044 Lu\n0.505259 0.214734 0.738746 Lu\n0.498959 0.499903 0.024565 Lu\n0.504704 0.999892 0.522882 Lu\n0.998842 0.212569 0.261951 Lu\n0.994741 0.709607 0.763274 Lu\n0.998858 0.787360 0.261997 Lu\n0.994805 0.290382 0.763317 Lu\n0.995645 0.999850 0.473199 Lu\n0.999152 0.499989 0.975704 Lu\n0.032000 0.651347 0.450395 Co\n0.032501 0.150225 0.949374 Co\n0.031996 0.348846 0.450471 Co\n0.032449 0.849877 0.949419 Co\n0.029368 0.999971 0.099933 Co\n0.032640 0.500021 0.598786 Co\n0.530489 0.848755 0.049959 Co\n0.528696 0.348067 0.550659 Co\n0.530455 0.151277 0.049936 Co\n0.528713 0.652022 0.550695 Co\n0.528748 0.500003 0.400538 Co\n0.527990 0.000028 0.899620 Co\n0.339502 0.743290 0.420600 Co\n0.340786 0.240831 0.918349 Co\n0.339474 0.256733 0.420614 Co\n0.340693 0.759271 0.918364 Co\n0.342097 0.000015 0.161878 Co\n0.338971 0.500022 0.661250 Co\n0.843710 0.757713 0.080415 Co\n0.847970 0.257917 0.580809 Co\n0.843652 0.242290 0.080432 Co\n0.847983 0.742125 0.580830 Co\n0.845126 0.499997 0.338338 Co\n0.848065 0.999961 0.837897 Co\n0.786743 0.000007 0.999001 Co\n0.786368 0.500045 0.500058 Co\n0.285864 0.000023 0.999167 Co\n0.285351 0.500026 0.502071 Co\n0.656751 0.999955 0.333258 Co\n0.657805 0.499972 0.832189 Co\n0.151655 0.500023 0.167316 Co\n0.711921 0.756333 0.413621 Sn\n0.712328 0.258002 0.914308 Sn\n0.711924 0.243609 0.413600 Sn\n0.712280 0.741997 0.914354 Sn\n0.711298 0.999940 0.171709 Sn\n0.711428 0.499977 0.670533 Sn\n0.213755 0.741965 0.086355 Sn\n0.210179 0.228682 0.590631 Sn\n0.213692 0.258080 0.086403 Sn\n0.210146 0.771235 0.590586 Sn\n0.213541 0.499987 0.328500 Sn\n0.209432 0.999989 0.819620 Sn\n0.303200 0.999980 0.333255 Sn\n0.303198 0.500024 0.833952 Sn\n0.801287 0.500065 0.166540 Sn\n0.805115 0.999964 0.666393 Sn\n",
"nsites": 59,
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"density": 9.82326599798331,
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"volume": 984.8173714365266,
"volume_molar": 10.052048870650792,
"formula_full": "Lu12 Co31 Sn16",
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"energy": -355.5249262,
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{
"id": "mp-774667",
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"structure_string": "Fe3 Co1 P4 O16\n1.0\n5.890755 0.000000 0.000000\n0.000000 4.860046 0.000000\n0.000000 0.021692 9.938296\nFe Co P O\n3 1 4 16\ndirect\n0.000000 0.468350 0.773441 Fe\n0.500000 0.537214 0.223758 Fe\n0.500000 0.967608 0.725223 Fe\n0.000000 0.066836 0.284163 Co\n0.500000 0.075052 0.403779 P\n0.500000 0.415717 0.903434 P\n0.000000 0.586745 0.102772 P\n0.000000 0.918631 0.592407 P\n0.500000 0.154406 0.551950 O\n0.297947 0.223700 0.326622 O\n0.702053 0.223700 0.326622 O\n0.000000 0.228473 0.615670 O\n0.000000 0.270363 0.121235 O\n0.296922 0.269851 0.827721 O\n0.703078 0.269851 0.827721 O\n0.500000 0.345934 0.052493 O\n0.000000 0.640751 0.950543 O\n0.794636 0.729604 0.173901 O\n0.205364 0.729604 0.173901 O\n0.500000 0.725802 0.879856 O\n0.500000 0.765588 0.384507 O\n0.797240 0.770765 0.667815 O\n0.202760 0.770765 0.667815 O\n0.000000 0.844688 0.442651 O\n",
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}