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{
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{
"id": "mp-1190788",
"created_at": "2022-09-04T14:48:31.100821Z",
"structure_string": "Ta4 Te16 Rh4\n1.0\n3.782412 0.000000 0.000000\n0.000000 12.790703 0.000000\n0.000000 0.000000 13.569759\nTa Te Rh\n4 16 4\ndirect\n0.500000 0.946984 0.503728 Ta\n0.000000 0.053016 0.003728 Ta\n0.500000 0.731571 0.991743 Ta\n0.000000 0.268429 0.491743 Ta\n0.500000 0.933548 0.892628 Te\n0.000000 0.066452 0.392628 Te\n0.500000 0.808438 0.356304 Te\n0.000000 0.191562 0.856304 Te\n0.500000 0.652844 0.591474 Te\n0.000000 0.347156 0.091474 Te\n0.500000 0.589376 0.135760 Te\n0.000000 0.410624 0.635760 Te\n0.500000 0.434692 0.899927 Te\n0.000000 0.565308 0.399927 Te\n0.500000 0.324287 0.350161 Te\n0.000000 0.675713 0.850161 Te\n0.500000 0.150207 0.605713 Te\n0.000000 0.849793 0.105713 Te\n0.500000 0.109222 0.144767 Te\n0.000000 0.890778 0.644767 Te\n0.500000 0.464611 0.499383 Rh\n0.000000 0.535389 0.999383 Rh\n0.500000 0.246245 0.992412 Rh\n0.000000 0.753755 0.492412 Rh\n",
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{
"id": "mp-1213407",
"created_at": "2022-09-04T14:41:46.629210Z",
"structure_string": "Eu2 Ni18 Ge8\n1.0\n-4.214751 4.214751 5.646232\n4.214751 -4.214751 5.646232\n4.214751 4.214751 -5.646232\nEu Ni Ge\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Eu\n0.250000 0.250000 0.000000 Eu\n0.299687 0.799687 0.864377 Ni\n0.700313 0.200313 0.135623 Ni\n0.935311 0.435311 0.135623 Ni\n0.799687 0.935311 0.500000 Ni\n0.564689 0.700313 0.500000 Ni\n0.064689 0.564689 0.864377 Ni\n0.200313 0.064689 0.500000 Ni\n0.435311 0.299687 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.794109 0.294109 0.728563 Ni\n0.205891 0.705891 0.271437 Ni\n0.565546 0.065546 0.271437 Ni\n0.294109 0.565546 0.500000 Ni\n0.934454 0.205891 0.500000 Ni\n0.434454 0.934454 0.728563 Ni\n0.705891 0.434454 0.500000 Ni\n0.065546 0.794109 0.500000 Ni\n0.717776 0.555869 0.273646 Ge\n0.282224 0.444131 0.726354 Ge\n0.555869 0.282224 0.838093 Ge\n0.217776 0.944131 0.161907 Ge\n0.444131 0.717776 0.161907 Ge\n0.782224 0.055869 0.838093 Ge\n0.055869 0.217776 0.273646 Ge\n0.944131 0.782224 0.726354 Ge\n",
"nsites": 28,
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"elements": [
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"density": 8.035824973767978,
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"volume": 401.2015065122711,
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"formula_full": "Eu2 Ni18 Ge8",
"formula_reduced": "EuNi9Ge4",
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},
{
"id": "mp-1214489",
"created_at": "2022-09-04T14:41:03.925514Z",
"structure_string": "Ba5 Er8 Ni4 O21\n1.0\n-6.860037 6.860037 2.849274\n6.860037 -6.860037 2.849274\n6.860037 6.860037 -2.849274\nBa Er Ni O\n5 8 4 21\ndirect\n0.861615 0.462457 0.324073 Ba\n0.138385 0.537543 0.675927 Ba\n0.462457 0.138385 0.600842 Ba\n0.537543 0.861615 0.399158 Ba\n0.000000 0.000000 0.000000 Ba\n0.749953 0.167006 0.916959 Er\n0.250047 0.832994 0.083041 Er\n0.167006 0.250047 0.417053 Er\n0.832994 0.749953 0.582947 Er\n0.588468 0.357036 0.945504 Er\n0.411532 0.642964 0.054496 Er\n0.357036 0.411532 0.768568 Er\n0.642964 0.588468 0.231432 Er\n0.959158 0.245477 0.204635 Ni\n0.040842 0.754523 0.795365 Ni\n0.245477 0.040842 0.286319 Ni\n0.754523 0.959158 0.713681 Ni\n0.606142 0.012024 0.110525 O\n0.393858 0.987976 0.889475 O\n0.901499 0.495617 0.889475 O\n0.012024 0.901499 0.405882 O\n0.098501 0.504383 0.110525 O\n0.987976 0.098501 0.594118 O\n0.495617 0.606142 0.594118 O\n0.504383 0.393858 0.405882 O\n0.500000 0.500000 0.000000 O\n0.630890 0.038062 0.668952 O\n0.369110 0.961938 0.331048 O\n0.038062 0.369110 0.407172 O\n0.961938 0.630890 0.592828 O\n0.571419 0.797590 0.869400 O\n0.428581 0.202410 0.130600 O\n0.928191 0.702019 0.130600 O\n0.797590 0.928191 0.226172 O\n0.071809 0.297981 0.869400 O\n0.202410 0.071809 0.773828 O\n0.702019 0.571419 0.773828 O\n0.297981 0.428581 0.226172 O\n",
"nsites": 38,
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"elements": [
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"Er",
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"O"
],
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"density": 8.035587852563255,
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"volume": 536.348564559016,
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"formula_full": "Ba5 Er8 Ni4 O21",
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"energy": -292.89676219,
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"spacegroup": 87
},
{
"id": "mp-1224890",
"created_at": "2022-09-04T14:43:18.900304Z",
"structure_string": "Fe4 Sb12 Pb16 O52\n1.0\n0.036014 -0.035904 10.641837\n-10.605636 5.266949 5.266951\n-0.036016 -10.641837 0.035904\nFe Sb Pb O\n4 12 16 52\ndirect\n0.749615 0.999202 0.750466 Fe\n0.999536 0.499194 0.000385 Fe\n0.249621 0.999192 0.250460 Fe\n0.499534 0.499207 0.500375 Fe\n0.374518 0.750262 0.374865 Sb\n0.874518 0.750262 0.874866 Sb\n0.124520 0.250258 0.124866 Sb\n0.624518 0.250264 0.624864 Sb\n0.125136 0.750264 0.125482 Sb\n0.625134 0.750259 0.625481 Sb\n0.875134 0.250261 0.875482 Sb\n0.375135 0.250262 0.375482 Sb\n0.000414 0.999656 0.499586 Sb\n0.500409 0.999655 0.999591 Sb\n0.750409 0.499654 0.249591 Sb\n0.250414 0.499656 0.749586 Sb\n0.249319 0.998551 0.750682 Pb\n0.749320 0.998547 0.250680 Pb\n0.999319 0.498549 0.500680 Pb\n0.499319 0.498549 0.000681 Pb\n0.373182 0.751489 0.874251 Pb\n0.873183 0.751489 0.374251 Pb\n0.123185 0.251486 0.624249 Pb\n0.623182 0.251490 0.124255 Pb\n0.125751 0.751485 0.626815 Pb\n0.625745 0.751490 0.126817 Pb\n0.875749 0.251489 0.376818 Pb\n0.375750 0.251488 0.876818 Pb\n0.002039 0.998927 0.997971 Pb\n0.502034 0.998926 0.497965 Pb\n0.752031 0.498927 0.747963 Pb\n0.252035 0.498927 0.247966 Pb\n0.562098 0.624202 0.937902 O\n0.062099 0.624202 0.437901 O\n0.312098 0.124203 0.687903 O\n0.812098 0.124203 0.187903 O\n0.363182 0.627754 0.436119 O\n0.863172 0.627758 0.936118 O\n0.113172 0.127761 0.186109 O\n0.613163 0.127764 0.686106 O\n0.563891 0.627762 0.636828 O\n0.063893 0.627764 0.136837 O\n0.313881 0.127753 0.386818 O\n0.813882 0.127758 0.886828 O\n0.664226 0.427061 0.335767 O\n0.164233 0.427053 0.835759 O\n0.414233 0.927060 0.085774 O\n0.914241 0.927053 0.585766 O\n0.010923 0.124111 0.687944 O\n0.510923 0.124111 0.187945 O\n0.760924 0.624107 0.437946 O\n0.260925 0.624107 0.937946 O\n0.562056 0.624111 0.239077 O\n0.062056 0.624111 0.739077 O\n0.312054 0.124107 0.989076 O\n0.812054 0.124107 0.489075 O\n0.462622 0.822973 0.537380 O\n0.962621 0.822974 0.037381 O\n0.212619 0.322973 0.287379 O\n0.712619 0.322974 0.787379 O\n0.384219 0.872657 0.313667 O\n0.884229 0.872653 0.813668 O\n0.134237 0.372647 0.063680 O\n0.634227 0.372650 0.563678 O\n0.186322 0.872650 0.115772 O\n0.686320 0.872647 0.615764 O\n0.936333 0.372653 0.865770 O\n0.436334 0.372657 0.365781 O\n0.087366 0.070558 0.412637 O\n0.587358 0.070566 0.912645 O\n0.837354 0.570566 0.162641 O\n0.337363 0.570558 0.662634 O\n0.741125 0.376086 0.061966 O\n0.241126 0.376086 0.561964 O\n0.491122 0.876090 0.811966 O\n0.991124 0.876089 0.311965 O\n0.188035 0.876086 0.508874 O\n0.688034 0.876086 0.008875 O\n0.938035 0.376090 0.258878 O\n0.438034 0.376090 0.758876 O\n0.286504 0.679164 0.213495 O\n0.786504 0.679162 0.713494 O\n0.036506 0.179163 0.963496 O\n0.536506 0.179163 0.463496 O\n",
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"elements": [
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],
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"density": 8.035532419852489,
"density_atomic": 0.06970308423159963,
"volume": 1205.111666521048,
"volume_molar": 8.639704865842774,
"formula_full": "Fe4 Sb12 Pb16 O52",
"formula_reduced": "FeSb3Pb4O13",
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"energy": -550.81560305,
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"updated_at": "2021-11-28T01:36:09.386000Z",
"spacegroup": 160
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{
"id": "mp-1208003",
"created_at": "2022-09-04T14:41:53.625735Z",
"structure_string": "Tm4 B28 Mo12\n1.0\n0.000000 -3.103281 0.000000\n-11.045877 0.000000 0.000000\n0.000000 0.000000 -12.839250\nTm B Mo\n4 28 12\ndirect\n0.750000 0.552485 0.307785 Tm\n0.250000 0.447515 0.692215 Tm\n0.250000 0.947515 0.807785 Tm\n0.750000 0.052485 0.192215 Tm\n0.750000 0.749156 0.173869 B\n0.250000 0.250844 0.826131 B\n0.250000 0.750844 0.673869 B\n0.750000 0.249156 0.326131 B\n0.750000 0.932426 0.383713 B\n0.250000 0.067574 0.616287 B\n0.250000 0.567574 0.883713 B\n0.750000 0.432426 0.116287 B\n0.750000 0.989086 0.639051 B\n0.250000 0.010914 0.360949 B\n0.250000 0.510914 0.139051 B\n0.750000 0.489086 0.860949 B\n0.750000 0.768803 0.417745 B\n0.250000 0.231197 0.582255 B\n0.250000 0.731197 0.917745 B\n0.750000 0.268803 0.082255 B\n0.750000 0.962741 0.981246 B\n0.250000 0.037259 0.018754 B\n0.250000 0.537259 0.481246 B\n0.750000 0.462741 0.518754 B\n0.750000 0.814373 0.932738 B\n0.250000 0.185627 0.067262 B\n0.250000 0.685627 0.432738 B\n0.750000 0.314373 0.567262 B\n0.750000 0.834798 0.668209 B\n0.250000 0.165202 0.331791 B\n0.250000 0.665202 0.168209 B\n0.750000 0.334798 0.831791 B\n0.750000 0.118059 0.473075 Mo\n0.250000 0.881941 0.526925 Mo\n0.250000 0.381941 0.973075 Mo\n0.750000 0.618059 0.026925 Mo\n0.750000 0.658909 0.564674 Mo\n0.250000 0.341091 0.435326 Mo\n0.250000 0.841091 0.064674 Mo\n0.750000 0.158909 0.935326 Mo\n0.750000 0.684488 0.798055 Mo\n0.250000 0.315512 0.201945 Mo\n0.250000 0.815512 0.298055 Mo\n0.750000 0.184488 0.701945 Mo\n",
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"elements": [
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"formula_full": "Tm4 B28 Mo12",
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{
"id": "mp-1223794",
"created_at": "2022-09-04T14:46:09.396326Z",
"structure_string": "Ho1 Mn1 In1\n1.0\n2.383526 -4.128387 0.000000\n2.383526 4.128387 0.000000\n0.000000 0.000000 3.514400\nHo Mn In\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.500000 Mn\n0.333333 0.666667 0.500000 In\n",
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{
"id": "mp-1207218",
"created_at": "2022-09-04T14:48:14.499000Z",
"structure_string": "Ce1 P2 Pd2\n1.0\n-2.062337 2.062337 5.039789\n2.062337 -2.062337 5.039789\n2.062337 2.062337 -5.039789\nCe P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.388935 0.388935 0.000000 P\n0.611065 0.611065 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
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"structure_string": "La4 Cd34\n1.0\n5.101260 -8.835641 0.000000\n5.101260 8.835641 0.000000\n0.000000 0.000000 10.035426\nLa Cd\n4 34\ndirect\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.750000 La\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.098542 Cd\n0.666667 0.333333 0.598542 Cd\n0.666667 0.333333 0.901458 Cd\n0.333333 0.666667 0.401458 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.038639 0.672700 0.250000 Cd\n0.365939 0.038639 0.750000 Cd\n0.672700 0.634061 0.750000 Cd\n0.327300 0.365939 0.250000 Cd\n0.634061 0.961361 0.250000 Cd\n0.365939 0.327300 0.750000 Cd\n0.961361 0.634061 0.750000 Cd\n0.961361 0.327300 0.750000 Cd\n0.672700 0.038639 0.750000 Cd\n0.327300 0.961361 0.250000 Cd\n0.634061 0.672700 0.250000 Cd\n0.038639 0.365939 0.250000 Cd\n0.160192 0.320385 0.971330 Cd\n0.839808 0.160192 0.471330 Cd\n0.320385 0.160192 0.471330 Cd\n0.679615 0.839808 0.971330 Cd\n0.160192 0.839808 0.971330 Cd\n0.839808 0.679615 0.028670 Cd\n0.839808 0.160192 0.028670 Cd\n0.839808 0.679615 0.471330 Cd\n0.320385 0.160192 0.028670 Cd\n0.679615 0.839808 0.528670 Cd\n0.160192 0.320385 0.528670 Cd\n0.160192 0.839808 0.528670 Cd\n",
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