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{
"id": "mp-1192884",
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"structure_string": "Fe23 C6\n1.0\n0.000000 5.222762 5.222762\n5.222762 0.000000 5.222762\n5.222762 5.222762 0.000000\nFe C\n23 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.616317 0.616317 0.151048 Fe\n0.616317 0.151048 0.616317 Fe\n0.151048 0.616317 0.616317 Fe\n0.616317 0.616317 0.616317 Fe\n0.383683 0.383683 0.848952 Fe\n0.383683 0.848952 0.383683 Fe\n0.848952 0.383683 0.383683 Fe\n0.383683 0.383683 0.383683 Fe\n0.000000 0.000000 0.338399 Fe\n0.661601 0.000000 0.338399 Fe\n0.000000 0.661601 0.338399 Fe\n0.661601 0.338399 0.000000 Fe\n0.000000 0.338399 0.000000 Fe\n0.000000 0.338399 0.661601 Fe\n0.338399 0.661601 0.000000 Fe\n0.338399 0.000000 0.661601 Fe\n0.338399 0.000000 0.000000 Fe\n0.000000 0.000000 0.661601 Fe\n0.000000 0.661601 0.000000 Fe\n0.661601 0.000000 0.000000 Fe\n0.277410 0.277410 0.722590 C\n0.722590 0.277410 0.722590 C\n0.277410 0.722590 0.722590 C\n0.722590 0.722590 0.277410 C\n0.277410 0.722590 0.277410 C\n0.722590 0.277410 0.277410 C\n",
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{
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"structure_string": "Li8 Co4 P8 O28\n1.0\n3.252964 7.053834 -2.495781\n0.000156 0.000263 9.984084\n8.842780 0.005719 0.000140\nLi Co P O\n8 4 8 28\ndirect\n0.120681 0.335044 0.052502 Li\n0.120686 0.835046 0.052495 Li\n0.879323 0.024708 0.447499 Li\n0.879317 0.524702 0.447505 Li\n0.879313 0.164955 0.947505 Li\n0.879318 0.664956 0.947499 Li\n0.120682 0.475298 0.552496 Li\n0.120677 0.975293 0.552501 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500001 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.704248 0.368625 0.184849 P\n0.704238 0.868623 0.184864 P\n0.704273 0.233499 0.684843 P\n0.704265 0.733495 0.684858 P\n0.295760 0.131376 0.815137 P\n0.295750 0.631375 0.815152 P\n0.295735 0.266505 0.315142 P\n0.295727 0.766501 0.315157 P\n0.499997 0.238343 0.249995 O\n0.499993 0.738337 0.250014 O\n0.500009 0.261663 0.749985 O\n0.500004 0.761658 0.750006 O\n0.291061 0.334549 0.160606 O\n0.291072 0.834537 0.160607 O\n0.708921 0.439000 0.339398 O\n0.708934 0.939036 0.339384 O\n0.291066 0.060965 0.660616 O\n0.291080 0.561000 0.660603 O\n0.708928 0.165462 0.839392 O\n0.708938 0.665451 0.839393 O\n0.700275 0.126900 0.558741 O\n0.700256 0.626883 0.558779 O\n0.299743 0.373117 0.441222 O\n0.299726 0.873099 0.441259 O\n0.299752 0.026776 0.941200 O\n0.299732 0.526775 0.941235 O\n0.700267 0.473223 0.058767 O\n0.700247 0.973225 0.058799 O\n0.855100 0.300755 0.111182 O\n0.855099 0.800750 0.111189 O\n0.144902 0.199249 0.888810 O\n0.144900 0.699244 0.888818 O\n0.855113 0.376759 0.611162 O\n0.855109 0.876761 0.611169 O\n0.144894 0.123241 0.388830 O\n0.144886 0.623241 0.388837 O\n",
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"formula_full": "Li8 Co4 P8 O28",
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"energy": -346.37986745,
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{
"id": "mp-1228297",
"created_at": "2022-09-04T14:43:05.742846Z",
"structure_string": "Ba6 Dy2 Ir2 Ru2 O18\n1.0\n2.974329 -5.151688 0.000000\n2.974329 5.151688 0.000000\n0.000000 0.000000 14.734174\nBa Dy Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749807 Ba\n0.000000 0.000000 0.249807 Ba\n0.666667 0.333333 0.404378 Ba\n0.333333 0.666667 0.596490 Ba\n0.333333 0.666667 0.904378 Ba\n0.666667 0.333333 0.096490 Ba\n0.000000 0.000000 0.501172 Dy\n0.000000 0.000000 0.001172 Dy\n0.666667 0.333333 0.664750 Ir\n0.333333 0.666667 0.164750 Ir\n0.333333 0.666667 0.336706 Ru\n0.666667 0.333333 0.836706 Ru\n0.509379 0.018758 0.750706 O\n0.509379 0.490621 0.750706 O\n0.981242 0.490621 0.750706 O\n0.490621 0.981242 0.250706 O\n0.490621 0.509379 0.250706 O\n0.018758 0.509379 0.250706 O\n0.824280 0.648559 0.910646 O\n0.824280 0.175720 0.910646 O\n0.351441 0.175720 0.910646 O\n0.175186 0.350373 0.087551 O\n0.175186 0.824814 0.087551 O\n0.649627 0.824814 0.087551 O\n0.175720 0.351441 0.410646 O\n0.175720 0.824280 0.410646 O\n0.648559 0.824280 0.410646 O\n0.824814 0.649627 0.587551 O\n0.824814 0.175186 0.587551 O\n0.350373 0.175186 0.587551 O\n",
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"formula_full": "Ba6 Dy2 Ir2 Ru2 O18",
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{
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"structure_string": "Li2 Mn6 O8\n1.0\n1.855198 2.552656 0.120547\n-0.035085 -0.048279 -6.307709\n-6.859462 4.985262 0.000001\nLi Mn O\n2 6 8\ndirect\n0.500002 0.750000 0.749196 Li\n0.500001 0.250000 0.249885 Li\n0.994695 0.004284 0.996881 Mn\n0.006330 0.496045 0.502450 Mn\n0.005304 0.495717 0.996880 Mn\n0.993672 0.003954 0.502453 Mn\n0.499993 0.250001 0.750132 Mn\n0.500002 0.749998 0.250612 Mn\n0.054046 0.520197 0.253013 O\n0.989686 0.998973 0.746988 O\n0.010307 0.501028 0.746988 O\n0.945959 0.979803 0.253014 O\n0.500002 0.750000 0.016201 O\n0.500000 0.250000 0.491237 O\n0.500000 0.250000 0.008460 O\n0.500002 0.750000 0.485610 O\n",
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"formula_full": "Li2 Mn6 O8",
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{
"id": "mp-542930",
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"structure_string": "Eu4 Ga18 Ir6\n1.0\n3.836127 -6.577391 0.000000\n3.836127 6.577391 0.000000\n0.000000 0.000000 9.778392\nEu Ga Ir\n4 18 6\ndirect\n0.002816 0.330555 0.750000 Eu\n0.997184 0.669445 0.250000 Eu\n0.330555 0.002816 0.750000 Eu\n0.669445 0.997184 0.250000 Eu\n0.665651 0.665651 0.442073 Ga\n0.334349 0.334349 0.942073 Ga\n0.665651 0.665651 0.057927 Ga\n0.334349 0.334349 0.557927 Ga\n0.001894 0.334783 0.425514 Ga\n0.998106 0.665217 0.925514 Ga\n0.334783 0.001894 0.074486 Ga\n0.665217 0.998106 0.574486 Ga\n0.998106 0.665217 0.574486 Ga\n0.001894 0.334783 0.074486 Ga\n0.665217 0.998106 0.925514 Ga\n0.334783 0.001894 0.425514 Ga\n0.129611 0.129611 0.250000 Ga\n0.870389 0.870389 0.750000 Ga\n0.663316 0.455853 0.750000 Ga\n0.336684 0.544147 0.250000 Ga\n0.455853 0.663316 0.750000 Ga\n0.544147 0.336684 0.250000 Ga\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.670400 0.329600 0.500000 Ir\n0.329600 0.670400 0.000000 Ir\n0.329600 0.670400 0.500000 Ir\n0.670400 0.329600 0.000000 Ir\n",
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{
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"structure_string": "Hg2 Bi2 O6\n1.0\n5.355530 -2.967571 0.000000\n5.355530 2.967571 0.000000\n3.711159 0.000000 4.869854\nHg Bi O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.250000 0.626841 0.873159 O\n0.126841 0.750000 0.373159 O\n0.373159 0.126841 0.750000 O\n0.626841 0.873159 0.250000 O\n0.873159 0.250000 0.626841 O\n0.750000 0.373159 0.126841 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Tb1 Ho1 Rh2\n1.0\n0.000000 3.430138 3.430138\n3.430138 0.000000 3.430138\n3.430138 3.430138 0.000000\nTb Ho Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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],
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{
"id": "mp-707319",
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"structure_string": "Bi2 H6 Ru6 C18 O18\n1.0\n8.323669 0.000000 0.000000\n-3.395353 -8.741631 0.000000\n-3.945512 1.044411 -12.011946\nBi H Ru C O\n2 6 6 18 18\ndirect\n0.492845 0.215087 0.597149 Bi\n0.507155 0.784913 0.402851 Bi\n0.507489 0.145491 0.858825 H\n0.492511 0.854509 0.141175 H\n0.343143 0.314252 0.794720 H\n0.656857 0.685748 0.205280 H\n0.662247 0.406091 0.852899 H\n0.337753 0.593909 0.147101 H\n0.298483 0.119784 0.749255 Ru\n0.701517 0.880216 0.250745 Ru\n0.709325 0.240827 0.820908 Ru\n0.290675 0.759173 0.179092 Ru\n0.508537 0.453297 0.734640 Ru\n0.491463 0.546703 0.265360 Ru\n0.212746 0.092672 0.875988 C\n0.787254 0.907328 0.124012 C\n0.080422 0.110275 0.638225 C\n0.919578 0.889725 0.361775 C\n0.264856 0.912536 0.712773 C\n0.735144 0.087464 0.287227 C\n0.726197 0.050109 0.792242 C\n0.273803 0.949891 0.207758 C\n0.827518 0.271572 0.980825 C\n0.172482 0.728428 0.019175 C\n0.916623 0.357144 0.778411 C\n0.083377 0.642856 0.221589 C\n0.698663 0.600382 0.689993 C\n0.301337 0.399618 0.310007 C\n0.505944 0.579913 0.850421 C\n0.494056 0.420087 0.149579 C\n0.320770 0.484051 0.614557 C\n0.679230 0.515949 0.385443 C\n0.153292 0.076390 0.948992 O\n0.846708 0.923610 0.051008 O\n0.944578 0.107230 0.573448 O\n0.055422 0.892770 0.426552 O\n0.245719 0.786462 0.693427 O\n0.754281 0.213538 0.306573 O\n0.736646 0.933253 0.776635 O\n0.263354 0.066747 0.223365 O\n0.907350 0.290370 0.075542 O\n0.092650 0.709630 0.924458 O\n0.043323 0.431112 0.753872 O\n0.956677 0.568888 0.246128 O\n0.815238 0.692262 0.665069 O\n0.184762 0.307738 0.334931 O\n0.495497 0.654178 0.917119 O\n0.504503 0.345822 0.082881 O\n0.205740 0.502868 0.542804 O\n0.794260 0.497132 0.457196 O\n",
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"elements": [
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"formula_full": "Bi2 H6 Ru6 C18 O18",
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"updated_at": "2021-11-28T01:35:57.338000Z",
"spacegroup": 2
}
]
}