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"structure_string": "K2 Mn2 Se4 O16\n1.0\n5.573246 -0.010728 0.195343\n0.271434 7.767075 0.996730\n-0.015183 0.077099 8.114460\nK Mn Se O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500001 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.006137 0.207727 0.617040 Se\n0.506138 0.207726 0.117040 Se\n0.993863 0.792273 0.382959 Se\n0.493863 0.792273 0.882960 Se\n0.275313 0.193449 -0.006567 O\n0.775314 0.193448 0.493433 O\n0.493594 0.604405 0.814219 O\n0.993594 0.604405 0.314219 O\n0.506406 0.395594 0.185781 O\n0.006406 0.395594 0.685781 O\n0.502699 0.028559 0.262442 O\n0.233863 0.810410 0.000498 O\n0.497302 0.971440 0.737557 O\n0.997302 0.971440 0.237557 O\n0.224687 0.806551 0.506567 O\n0.733864 0.810409 0.500497 O\n0.766137 0.189590 -0.000498 O\n0.266137 0.189590 0.499502 O\n0.002699 0.028559 0.762443 O\n0.724687 0.806551 0.006567 O\n",
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"structure_string": "Sr8 Sn2 N8\n1.0\n6.325447 -0.012103 1.204119\n2.093512 5.784635 2.083754\n0.033903 0.002641 9.586341\nSr Sn N\n8 2 8\ndirect\n0.773338 0.576300 0.175404 Sr\n0.226662 0.423699 0.824595 Sr\n0.740226 0.230109 0.979592 Sr\n0.259774 0.769891 0.020407 Sr\n0.727835 0.487696 0.569865 Sr\n0.272165 0.512304 0.430135 Sr\n0.228733 0.957600 0.609272 Sr\n0.771267 0.042400 0.390727 Sr\n0.286188 0.150672 0.243535 Sn\n0.713812 0.849328 0.756464 Sn\n0.979865 0.700579 0.607375 N\n0.020135 0.299420 0.392625 N\n0.897569 0.831842 0.924087 N\n0.102431 0.168157 0.075912 N\n0.512243 0.628596 0.805943 N\n0.487757 0.371403 0.194057 N\n0.496728 0.818911 0.366550 N\n0.503272 0.181089 0.633450 N\n",
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{
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"created_at": "2022-09-04T14:37:38.230339Z",
"updated_at": "2022-09-04T14:37:38.230350Z",
"structure_string": "Hf10 Sn6\n1.0\n4.210545 -7.292880 -0.000000\n4.210545 7.292880 -0.000000\n-0.000000 -0.000000 5.711113\nHf Sn\n10 6\ndirect\n0.666668 0.333334 0.000000 Hf\n0.333334 0.666668 0.500000 Hf\n0.333334 0.666668 0.000000 Hf\n0.666668 0.333334 0.500000 Hf\n0.756734 0.000000 0.250000 Hf\n0.000000 0.243267 0.750000 Hf\n0.756734 0.756734 0.750000 Hf\n0.243267 0.243267 0.250000 Hf\n0.000000 0.756734 0.250000 Hf\n0.243267 0.000000 0.750000 Hf\n0.392320 0.000000 0.250000 Sn\n0.000000 0.607681 0.750000 Sn\n0.392320 0.392320 0.750000 Sn\n0.607681 0.607681 0.250000 Sn\n0.000000 0.392320 0.250000 Sn\n0.607681 0.000000 0.750000 Sn\n",
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"structure_string": "Al8 Si4 O20\n1.0\n5.615798 0.000000 0.000000\n0.000000 7.843965 0.000000\n0.000000 0.000000 7.961540\nAl Si O\n8 4 20\ndirect\n0.242027 0.000000 0.000000 Al\n0.257973 0.500000 0.500000 Al\n0.757973 0.000000 0.000000 Al\n0.742028 0.500000 0.500000 Al\n0.000000 0.130016 0.638558 Al\n0.000000 0.869985 0.361442 Al\n0.500000 0.630016 0.861442 Al\n0.500000 0.369985 0.138558 Al\n0.500000 0.253681 0.750810 Si\n0.500000 0.746319 0.249190 Si\n0.000000 0.246319 0.250810 Si\n0.000000 0.753682 0.749190 Si\n0.000000 0.897079 0.599982 O\n0.000000 0.574642 0.637987 O\n0.000000 0.425359 0.362013 O\n0.000000 0.077330 0.862733 O\n0.000000 0.922671 0.137267 O\n0.500000 0.577330 0.637267 O\n0.500000 0.422671 0.362733 O\n0.000000 0.102921 0.400018 O\n0.500000 0.602922 0.099982 O\n0.760246 0.770444 0.867484 O\n0.239755 0.229557 0.132516 O\n0.239755 0.770444 0.867484 O\n0.260245 0.729557 0.367484 O\n0.260245 0.270443 0.632516 O\n0.500000 0.925359 0.137987 O\n0.760246 0.229557 0.132516 O\n0.739755 0.270443 0.632516 O\n0.739755 0.729557 0.367484 O\n0.500000 0.397079 0.900018 O\n0.500000 0.074641 0.862013 O\n",
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"structure_string": "Te2 W4 Se4 S2\n1.0\n3.347321 -0.000000 -0.000000\n-1.673661 2.898884 0.000056\n-0.000000 0.001668 36.133835\nTe W Se S\n2 4 4 2\ndirect\n0.666681 0.333362 0.415211 Te\n0.666636 0.333271 0.521012 Te\n0.333312 0.666624 0.098512 W\n0.333330 0.666661 0.468126 W\n0.666671 0.333340 0.274759 W\n0.666684 0.333369 0.661546 W\n0.333336 0.666672 0.321123 Se\n0.333351 0.666702 0.707858 Se\n0.333349 0.666700 0.228391 Se\n0.333364 0.666729 0.615158 Se\n0.666666 0.333331 0.056326 S\n0.666618 0.333235 0.140727 S\n",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.258250 0.055769 -0.211701\n-1.729121 4.304232 -0.091547\n0.194417 -0.015877 19.019004\nSn H C F\n2 24 12 4\ndirect\n0.920785 0.984456 0.476282 Sn\n0.383484 0.829000 0.960756 Sn\n0.519507 0.614505 0.082416 H\n0.078987 0.479804 0.061731 H\n0.079259 0.014568 0.099005 H\n0.508144 0.128267 0.125805 H\n0.365388 0.185292 0.673014 H\n0.282384 0.407925 0.565524 H\n0.868061 0.272812 0.595700 H\n0.711828 0.638442 0.637857 H\n0.755037 0.941966 0.699315 H\n0.777595 0.440297 0.749705 H\n0.172214 0.525680 0.713156 H\n0.317878 0.883429 0.611224 H\n0.364560 0.700861 0.212156 H\n0.936067 0.587588 0.184647 H\n0.223562 0.796734 0.337894 H\n0.794534 0.682959 0.311200 H\n0.783504 0.196979 0.354404 H\n-0.008004 0.935688 0.821414 H\n0.224092 0.331908 0.374917 H\n0.394896 0.022966 0.788482 H\n0.452333 0.553830 0.840930 H\n0.026961 0.423425 0.864726 H\n0.366245 0.223314 0.252157 H\n0.937670 0.109830 0.224714 H\n0.892068 0.805976 0.675724 C\n0.271241 0.926349 0.119425 C\n0.073181 0.200718 0.579530 C\n0.182459 0.019090 0.635252 C\n0.309169 0.687287 0.067266 C\n0.000468 0.632745 0.733855 C\n0.165093 0.830055 0.800774 C\n0.031486 0.884860 0.317481 C\n0.129408 0.020955 0.245348 C\n0.248051 0.630509 0.855838 C\n0.993913 0.124307 0.369582 C\n0.172948 0.789864 0.191510 C\n0.911767 0.930241 0.960302 F\n0.392889 0.882673 0.476744 F\n0.750091 0.515593 0.476317 F\n0.554993 0.297879 0.960952 F\n",
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"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.281697961778521,
"density_atomic": 0.11979876331503937,
"volume": 350.5879262672437,
"volume_molar": 5.026880573185339,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.035991536428572,
"spacegroup": 1
}
]
}