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{
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"structure_string": "Ca9 Fe2 N8\n1.0\n8.894027 0.013172 3.264701\n1.355060 4.732055 0.000000\n-0.012030 0.003445 7.627374\nCa Fe N\n9 2 8\ndirect\n0.000000 0.499999 0.500000 Ca\n0.074431 0.962782 0.764999 Ca\n0.925570 0.037215 0.235000 Ca\n0.654012 0.672993 0.449121 Ca\n0.345989 0.327005 0.550878 Ca\n0.822526 0.588736 0.982794 Ca\n0.177475 0.411262 0.017205 Ca\n0.611811 0.194093 0.812565 Ca\n0.388190 0.805904 0.187434 Ca\n0.614178 0.192911 0.200934 Fe\n0.385823 0.807087 0.799065 Fe\n0.216853 0.891573 0.000699 N\n0.783148 0.108426 -0.000699 N\n0.362847 0.818575 0.583295 N\n0.637153 0.181423 0.416705 N\n0.572172 0.713913 0.812997 N\n0.427829 0.286084 0.187002 N\n0.074922 0.462538 0.755355 N\n0.925079 0.537460 0.244644 N\n",
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{
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{
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"updated_at": "2022-09-04T14:38:26.571017Z",
"structure_string": "Mg9 Mn2 N8\n1.0\n7.816005 -0.027339 2.464317\n1.199044 4.132771 0.000000\n0.028606 -0.008299 7.076869\nMg Mn N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.077792 0.961104 0.787376 Mg\n0.922208 0.038895 0.212625 Mg\n0.661571 0.669215 0.428294 Mg\n0.338430 0.330784 0.571707 Mg\n0.811452 0.594274 0.952917 Mg\n0.188548 0.405726 0.047083 Mg\n0.341500 0.829249 0.254446 Mg\n0.658501 0.170750 0.745554 Mg\n0.582582 0.208709 0.202827 Mn\n0.417418 0.791290 0.797173 Mn\n0.219576 0.890211 0.015959 N\n0.780425 0.109788 0.984041 N\n0.358065 0.820967 0.580531 N\n0.641935 0.179032 0.419470 N\n0.656062 0.671968 0.740231 N\n0.343939 0.328031 0.259769 N\n0.931551 0.534224 0.252694 N\n0.068450 0.465775 0.747307 N\n",
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"structure_string": "V4 Se18\n1.0\n8.175157 -0.044490 -0.492723\n-0.570495 8.076229 -1.318988\n-0.040718 -0.030108 8.202932\nV Se\n4 18\ndirect\n0.083841 0.135975 0.601158 V\n0.416159 0.398842 0.864025 V\n0.916159 0.864025 0.398842 V\n0.583841 0.601158 0.135975 V\n0.458537 0.707812 0.406900 Se\n0.041463 0.593100 0.292188 Se\n0.823348 0.993446 0.678604 Se\n0.676651 0.321395 0.006554 Se\n0.176651 0.006553 0.321395 Se\n0.323348 0.678604 0.993446 Se\n0.057043 0.846585 0.679759 Se\n0.442957 0.320240 0.153415 Se\n0.557043 0.679760 0.846585 Se\n0.250000 0.414642 0.585357 Se\n0.112896 0.290803 0.912137 Se\n0.387103 0.087863 0.709197 Se\n0.887103 0.709197 0.087863 Se\n0.612896 0.912137 0.290803 Se\n0.958537 0.406900 0.707812 Se\n0.541463 0.292188 0.593100 Se\n0.942957 0.153414 0.320240 Se\n0.750000 0.585357 0.414643 Se\n",
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{
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"structure_string": "Al18 Co4\n1.0\n0.000000 6.225871 -0.011690\n6.304204 0.000000 0.000000\n0.000000 -0.715442 -8.549376\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.216982 0.883577 0.545368 Al\n0.783018 0.383577 0.954633 Al\n0.783018 0.116422 0.454632 Al\n0.216982 0.616422 0.045368 Al\n0.390007 0.309624 0.497132 Al\n0.609993 0.809624 0.002868 Al\n0.609993 0.690375 0.502868 Al\n0.087729 0.208013 0.727731 Al\n0.390008 0.190376 0.997132 Al\n0.912271 0.791987 0.272269 Al\n0.087729 0.291987 0.227731 Al\n0.405022 0.530227 0.769457 Al\n0.594978 0.030227 0.730544 Al\n0.594978 0.469772 0.230544 Al\n0.405022 0.969772 0.269457 Al\n0.000000 0.500000 0.500000 Al\n0.912271 0.708013 0.772269 Al\n0.736486 0.379931 0.666426 Co\n0.263514 0.620069 0.333575 Co\n0.736486 0.120069 0.166426 Co\n0.263514 0.879930 0.833575 Co\n",
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"structure_string": "Ga18 Rh4\n1.0\n6.465560 0.000000 0.000000\n0.000000 6.476755 0.340012\n-0.000000 -0.052518 8.917440\nGa Rh\n18 4\ndirect\n0.500000 -0.000000 0.500000 Ga\n0.604853 0.202756 0.957580 Ga\n0.104853 0.797244 0.542420 Ga\n0.395147 0.797245 0.042420 Ga\n0.895147 0.202756 0.457580 Ga\n0.197587 0.396508 0.004879 Ga\n0.697587 0.603493 0.495121 Ga\n0.802413 0.603493 0.995121 Ga\n0.284430 0.101757 0.772821 Ga\n0.302413 0.396507 0.504879 Ga\n0.715570 0.898243 0.227178 Ga\n0.215570 0.101757 0.272821 Ga\n0.990502 0.398609 0.727739 Ga\n0.490502 0.601391 0.772260 Ga\n0.009498 0.601391 0.272260 Ga\n0.509498 0.398609 0.227739 Ga\n0.000000 0.000000 0.000000 Ga\n0.784430 0.898243 0.727178 Ga\n0.128311 0.739593 0.831110 Rh\n0.871689 0.260407 0.168890 Rh\n0.371689 0.739593 0.331110 Rh\n0.628311 0.260407 0.668890 Rh\n",
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{
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"created_at": "2022-09-04T14:35:47.910904Z",
"updated_at": "2022-09-04T14:35:47.910934Z",
"structure_string": "Al18 Co4\n1.0\n6.204798 0.000000 -0.511973\n0.000000 6.304207 0.000000\n0.006139 0.000000 8.579269\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.783019 0.116422 0.454633 Al\n0.216982 0.616422 0.045367 Al\n0.216982 0.883579 0.545367 Al\n0.783019 0.383579 0.954633 Al\n0.609994 0.690377 0.502869 Al\n0.390007 0.190377 0.997132 Al\n0.390007 0.309624 0.497132 Al\n0.912271 0.791987 0.272269 Al\n0.609994 0.809624 0.002868 Al\n0.087729 0.208013 0.727732 Al\n0.912271 0.708013 0.772269 Al\n0.594979 0.469772 0.230544 Al\n0.405022 0.969772 0.269456 Al\n0.405022 0.530229 0.769456 Al\n0.594979 0.030229 0.730545 Al\n0.000000 0.500000 0.500000 Al\n0.087729 0.291987 0.227732 Al\n0.263514 0.620070 0.333574 Co\n0.736486 0.379931 0.666426 Co\n0.263514 0.879931 0.833575 Co\n0.736486 0.120069 0.166426 Co\n",
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"structure_string": "Nb4 Se18\n1.0\n8.246479 0.161954 0.166333\n-0.467846 8.380793 0.131305\n-0.757189 -1.428466 8.329087\nNb Se\n4 18\ndirect\n0.088904 0.098578 0.137823 Nb\n0.911096 0.901421 0.862177 Nb\n0.415676 0.361978 0.397356 Nb\n0.584323 0.638021 0.602643 Nb\n0.096727 0.407258 0.305401 Se\n0.903272 0.592740 0.694598 Se\n0.810901 0.184113 0.003073 Se\n0.189099 0.815886 0.996927 Se\n0.426483 0.661126 0.323609 Se\n0.573517 0.338873 0.676390 Se\n0.733989 0.926689 0.585436 Se\n0.266010 0.073309 0.414564 Se\n0.960807 0.804795 0.148106 Se\n0.553652 0.092706 0.280735 Se\n0.391822 0.212484 0.084134 Se\n0.608177 0.787515 0.915866 Se\n0.670022 0.524109 0.309034 Se\n0.329978 0.475889 0.690965 Se\n0.031481 0.808740 0.582762 Se\n0.968518 0.191258 0.417238 Se\n0.039192 0.195203 0.851894 Se\n0.446348 0.907292 0.719265 Se\n",
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"created_at": "2022-09-04T14:38:44.096450Z",
"updated_at": "2022-09-04T14:38:44.096479Z",
"structure_string": "H20 C18 O4\n1.0\n6.099964 0.000000 -0.983144\n0.000000 7.081703 0.000000\n-0.073870 0.000000 8.549584\nH C O\n20 18 4\ndirect\n0.739838 0.837501 0.112183 H\n0.388832 0.776638 0.915929 H\n0.611167 0.276639 0.084071 H\n0.519859 0.366567 0.707021 H\n0.480141 0.866567 0.292979 H\n0.580762 0.371158 0.427722 H\n0.301108 0.228871 0.216105 H\n0.698891 0.728871 0.783895 H\n0.963065 0.084021 0.287241 H\n0.036934 0.584020 0.712759 H\n0.419238 0.871158 0.572278 H\n0.089903 0.568555 0.434384 H\n0.910097 0.068555 0.565616 H\n0.107370 0.538724 0.181919 H\n0.892629 0.038724 0.818081 H\n0.145369 0.787971 0.183696 H\n0.260162 0.337502 0.887817 H\n0.035901 0.671022 0.003906 H\n0.964099 0.171022 -0.003906 H\n0.854630 0.287971 0.816304 H\n0.911582 0.642651 0.620794 C\n0.400331 0.300766 0.614870 C\n0.599669 0.800765 0.385130 C\n0.433532 0.305445 0.457582 C\n0.566467 0.805445 0.542418 C\n0.276600 0.225763 0.339275 C\n0.723399 0.725763 0.660725 C\n0.088418 0.142651 0.379206 C\n0.057302 0.135409 0.537154 C\n0.653330 0.550754 0.090579 C\n0.213823 0.214325 0.656442 C\n0.786176 0.714325 0.343558 C\n0.962321 0.172520 0.867488 C\n0.037678 0.672520 0.132512 C\n0.194965 0.205056 0.831877 C\n0.805034 0.705055 0.168123 C\n0.346669 0.050755 0.909421 C\n0.942698 0.635409 0.462846 C\n0.490975 0.580276 0.985879 O\n0.709360 0.378923 0.142806 O\n0.290640 0.878923 0.857194 O\n0.509025 0.080276 0.014121 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.3522921426005032,
"density_atomic": 0.11387923137292064,
"volume": 368.811762194482,
"volume_molar": 5.288181775901946,
"formula_full": "H20 C18 O4",
"formula_reduced": "H10C9O2",
"formula_anonymous": "A2B9C10",
"energy_above_hull": 5.109452238095238,
"spacegroup": 4
}
]
}