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"structure_string": "Hf6 Al6 C10\n1.0\n1.664242 -2.882553 0.000000\n1.664242 2.882553 -0.000000\n0.000000 0.000000 27.524403\nHf Al C\n6 6 10\ndirect\n0.333332 0.666666 0.405939 Hf\n0.333332 0.666666 0.094060 Hf\n0.666666 0.333332 0.905939 Hf\n0.666666 0.333332 0.594060 Hf\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.750000 Al\n0.333332 0.666666 0.823957 Al\n0.666666 0.333332 0.323957 Al\n0.333332 0.666666 0.676042 Al\n0.666666 0.333332 0.176042 Al\n0.000000 0.000000 0.250000 Al\n0.666666 0.333332 0.250000 C\n0.333332 0.666666 0.950552 C\n0.000000 0.000000 0.150423 C\n0.000000 0.000000 0.650423 C\n0.666666 0.333332 0.049448 C\n0.666666 0.333332 0.450552 C\n0.333332 0.666666 0.549448 C\n0.000000 0.000000 0.349577 C\n0.000000 0.000000 0.849576 C\n0.333332 0.666666 0.750000 C\n",
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"structure_string": "Ba6 Ru6 N10\n1.0\n6.213642 0.103457 -1.982053\n-2.271737 7.446985 -1.991505\n-0.660500 -0.133047 9.040008\nBa Ru N\n6 6 10\ndirect\n0.742031 0.413640 0.597976 Ba\n0.257969 0.586360 0.402024 Ba\n0.654366 0.882165 0.870482 Ba\n0.345633 0.117836 0.129518 Ba\n0.711128 0.689692 0.221703 Ba\n0.288871 0.310308 0.778297 Ba\n0.939563 0.169847 0.316993 Ru\n0.257603 0.004240 0.432894 Ru\n0.060437 0.830154 0.683007 Ru\n0.100713 0.661438 0.019895 Ru\n0.899286 0.338563 0.980105 Ru\n0.742396 -0.004240 0.567107 Ru\n0.189357 0.755429 0.870576 N\n0.817811 0.162173 0.772877 N\n0.182188 0.837828 0.227123 N\n0.723087 0.739425 0.551903 N\n0.276913 0.260576 0.448097 N\n0.759261 0.541280 0.917783 N\n0.240739 0.458721 0.082217 N\n0.276544 0.953212 0.627291 N\n0.723456 0.046789 0.372709 N\n0.810643 0.244571 0.129424 N\n",
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{
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"structure_string": "Li4 In4 Ge2 S12\n1.0\n6.774878 0.024678 2.131197\n3.026327 6.061430 2.131197\n0.020382 0.012656 12.268151\nLi In Ge S\n4 4 2 12\ndirect\n0.585516 0.999690 0.163125 Li\n0.999689 0.585516 0.663125 Li\n0.603890 0.396983 0.501805 Li\n0.396983 0.603891 0.001805 Li\n0.879642 0.076456 0.813052 In\n0.076456 0.879642 0.313052 In\n0.231666 0.082203 0.507060 In\n0.082203 0.231667 0.007060 In\n0.461772 0.990998 0.750663 Ge\n0.990997 0.461773 0.250663 Ge\n0.786095 0.762936 0.330386 S\n0.762935 0.786095 0.830386 S\n0.319747 0.276895 0.302523 S\n0.276895 0.319747 0.802523 S\n0.787840 0.281916 0.306736 S\n0.733999 0.232926 0.995489 S\n0.877640 0.335230 0.620646 S\n0.335230 0.877640 0.120646 S\n0.232925 0.733999 0.495489 S\n0.568595 0.039773 0.558954 S\n0.281916 0.787841 0.806736 S\n0.039772 0.568595 0.058954 S\n",
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"structure_string": "Hg4 Os4 O14\n1.0\n6.360329 0.000000 3.672138\n2.120109 5.996575 3.672138\n-0.000000 -0.000000 7.344274\nHg Os O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 -0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.063781 0.686218 0.063782 O\n0.686219 0.063781 0.686219 O\n0.686219 0.063781 0.063781 O\n0.625000 0.625000 0.625000 O\n0.936219 0.313781 0.313781 O\n0.313782 0.936218 0.313782 O\n0.313781 0.313781 0.936218 O\n0.936219 0.936218 0.313782 O\n0.936219 0.313781 0.936219 O\n0.063781 0.686218 0.686219 O\n0.313782 0.936218 0.936219 O\n0.375000 0.375000 0.375000 O\n0.686219 0.686218 0.063782 O\n0.063781 0.063781 0.686218 O\n",
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"created_at": "2022-09-04T14:38:32.770188Z",
"updated_at": "2022-09-04T14:38:32.770223Z",
"structure_string": "Rb4 H4 C4 O10\n1.0\n-4.561206 -3.281658 -0.032820\n4.561206 -3.281658 0.032820\n1.156834 3.281658 10.387723\nRb H C O\n4 4 4 10\ndirect\n0.164722 0.307145 0.135284 Rb\n0.671862 0.029437 0.364715 Rb\n0.328140 0.970563 0.635284 Rb\n0.835279 0.692855 0.864715 Rb\n0.751766 0.633923 0.191505 H\n0.942419 0.560261 0.308496 H\n0.057581 0.439737 0.691504 H\n0.248233 0.366076 0.808496 H\n0.499831 0.090146 0.948289 C\n0.641857 0.551540 0.551711 C\n0.500172 0.909854 0.051712 C\n0.358142 0.448458 0.448289 C\n0.698059 0.158361 0.908344 O\n0.704328 0.849553 0.088739 O\n0.301942 0.841639 0.091656 O\n0.757310 0.507309 0.250000 O\n0.249984 0.210286 0.408345 O\n0.260815 0.615588 0.411261 O\n0.739184 0.384411 0.588739 O\n0.750019 0.789715 0.591656 O\n0.242691 0.492691 0.750000 O\n0.295672 0.150446 0.911261 O\n",
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"structure_string": "Rb6 Cr2 F14\n1.0\n8.014313 0.000000 -0.000000\n-0.000000 8.014313 -0.000000\n0.000000 0.000000 5.922036\nRb Cr F\n6 2 14\ndirect\n0.188474 0.688474 0.500000 Rb\n0.688474 0.811526 0.500000 Rb\n0.311526 0.188474 0.500000 Rb\n0.811526 0.311526 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.337213 0.162787 0.000000 F\n0.837212 0.337213 0.000000 F\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.500000 F\n0.613354 0.113354 0.223523 F\n0.113354 0.386646 0.223523 F\n0.113354 0.386646 0.776477 F\n0.386646 0.886646 0.223523 F\n0.886646 0.613354 0.776477 F\n0.662787 0.837212 0.000000 F\n0.613354 0.113354 0.776477 F\n0.386646 0.886646 0.776477 F\n0.886646 0.613354 0.223523 F\n0.162787 0.662787 0.000000 F\n",
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"created_at": "2022-09-04T14:38:37.017142Z",
"updated_at": "2022-09-04T14:38:37.017158Z",
"structure_string": "Sr6 Y2 Rh2 O12\n1.0\n6.814586 0.004959 -0.239881\n-0.248648 6.810050 -0.239881\n0.004778 0.004959 6.818805\nSr Y Rh O\n6 2 2 12\ndirect\n0.250000 0.619773 0.880226 Sr\n0.380227 0.119773 0.750000 Sr\n0.750000 0.380227 0.119773 Sr\n0.119773 0.750000 0.380227 Sr\n0.619773 0.880227 0.250000 Sr\n0.880227 0.250000 0.619773 Sr\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.089662 0.292131 0.955910 O\n0.792132 0.589662 0.455911 O\n0.544089 0.207869 0.410338 O\n0.410338 0.544089 0.207869 O\n0.207869 0.410338 0.544089 O\n0.707869 0.044089 0.910338 O\n0.910339 0.707869 0.044089 O\n0.044089 0.910338 0.707868 O\n0.455911 0.792131 0.589661 O\n0.589662 0.455911 0.792131 O\n0.955912 0.089662 0.292131 O\n0.292131 0.955911 0.089662 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sr-Y",
"density": 5.778790019256942,
"density_atomic": 0.06951697393486773,
"volume": 316.46947147918684,
"volume_molar": 8.662835015865767,
"formula_full": "Sr6 Y2 Rh2 O12",
"formula_reduced": "Sr3YRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.7860298527272722,
"spacegroup": 167
}
]
}