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{
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"structure_string": "Zn1 H10 C7 O4\n1.0\n3.989143 0.216549 0.407129\n1.312282 4.259507 0.465220\n-0.531755 0.394245 11.192493\nZn H C O\n1 10 7 4\ndirect\n0.298496 0.631766 0.815942 Zn\n0.564194 0.475964 0.434829 H\n0.593660 0.549135 0.202253 H\n0.062823 0.413892 0.203693 H\n0.080455 0.893739 0.320150 H\n0.612781 0.020058 0.318085 H\n0.608072 0.104154 0.085387 H\n0.081928 0.943875 0.092338 H\n0.622506 0.923531 0.541749 H\n0.083076 0.831953 0.552157 H\n0.031701 0.362623 0.435144 H\n0.755514 0.179772 0.663744 C\n0.828316 0.032367 0.546429 C\n0.813071 0.267926 0.433919 C\n0.836513 0.108711 0.319124 C\n0.834101 0.331668 0.204165 C\n0.848153 0.165547 0.090828 C\n0.871851 0.381432 0.978557 C\n0.167182 0.305814 0.921689 O\n0.913794 0.030099 0.759820 O\n0.513213 0.458499 0.663569 O\n0.605051 0.635099 0.947893 O\n",
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{
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"structure_string": "Na2 H2 C2 O4\n1.0\n4.385134 0.001749 -1.400349\n-0.798092 4.311897 -1.400349\n-0.061458 -0.073907 6.076659\nNa H C O\n2 2 2 4\ndirect\n0.863761 0.136239 0.250000 Na\n0.136238 0.863762 0.750000 Na\n0.445514 0.554487 0.250000 H\n0.554486 0.445514 0.750000 H\n0.280368 0.719632 0.250000 C\n0.719631 0.280368 0.750000 C\n0.336706 0.950250 0.187824 O\n0.049751 0.663294 0.312176 O\n0.950248 0.336706 0.687824 O\n0.663293 0.049750 0.812175 O\n",
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{
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"structure_string": "P4 H20 N8 O16\n1.0\n5.678166 0.000000 0.000000\n0.000000 7.426346 0.000000\n0.000000 0.000000 10.181809\nP H N O\n4 20 8 16\ndirect\n0.950107 0.688393 0.331797 P\n0.549894 0.311607 0.831797 P\n0.450107 0.811607 0.668203 P\n0.049894 0.188393 0.168203 P\n0.190527 0.647727 0.988230 H\n0.809474 0.147727 0.511770 H\n0.690527 0.852274 0.011770 H\n0.555042 0.468219 0.432877 H\n0.944959 0.531781 0.932877 H\n0.055042 0.031781 0.567123 H\n0.444959 0.968219 0.067123 H\n0.341790 0.398867 0.325891 H\n0.158211 0.601134 0.825891 H\n0.309474 0.352274 0.488230 H\n0.658211 0.898867 0.174109 H\n0.449303 0.094599 0.411057 H\n0.050698 0.905402 0.911057 H\n0.949303 0.405401 0.588943 H\n0.550698 0.594599 0.088943 H\n0.640318 0.199884 0.305275 H\n0.859683 0.800116 0.805275 H\n0.140318 0.300116 0.694725 H\n0.359682 0.699885 0.194725 H\n0.841790 0.101134 0.674109 H\n0.433065 0.366699 0.411702 N\n0.933066 0.133301 0.588298 N\n0.566935 0.866700 0.088298 N\n0.066935 0.633301 0.911702 N\n0.938078 0.798687 0.897161 N\n0.061923 0.298687 0.602839 N\n0.438077 0.701314 0.102839 N\n0.561923 0.201314 0.397161 N\n0.658521 0.448380 0.926759 O\n0.841480 0.551620 0.426759 O\n0.087132 0.124057 0.313056 O\n0.412869 0.875943 0.813057 O\n0.587132 0.375943 0.686944 O\n0.912869 0.624058 0.186944 O\n0.191402 0.367089 0.160237 O\n0.691402 0.132911 0.839764 O\n0.808599 0.867089 0.339763 O\n0.784344 0.208710 0.146462 O\n0.715657 0.791290 0.646462 O\n0.284344 0.291290 0.853538 O\n0.215657 0.708710 0.353538 O\n0.341479 0.948381 0.573241 O\n0.308598 0.632912 0.660237 O\n0.158521 0.051620 0.073241 O\n",
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{
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"structure_string": "K1 Mg6 Cu1\n1.0\n7.730006 -0.850949 0.000000\n-4.601946 6.268906 0.000000\n0.000000 0.000000 4.677923\nK Mg Cu\n1 6 1\ndirect\n0.286878 0.213122 0.750000 K\n0.203342 0.806602 0.250000 Mg\n0.693399 0.296658 0.250000 Mg\n0.692311 0.807689 0.250000 Mg\n0.326834 0.669457 0.750000 Mg\n0.830544 0.173166 0.750000 Mg\n0.864855 0.635146 0.750000 Mg\n0.101839 0.398161 0.250000 Cu\n",
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{
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"created_at": "2022-09-04T14:36:47.430153Z",
"updated_at": "2022-09-04T14:36:47.430171Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.457697 -0.016288 -0.430454\n-2.184252 4.351939 -0.360312\n-0.026727 0.590933 9.607275\nZn H C O\n1 10 7 4\ndirect\n0.902239 0.355219 0.820640 Zn\n0.968588 0.196297 0.478286 H\n0.386911 0.627440 0.191512 H\n0.089846 0.671172 0.285015 H\n0.471445 0.224628 0.341933 H\n0.761035 0.200373 0.236044 H\n0.122170 0.093326 0.109213 H\n0.891153 0.697886 0.051239 H\n0.431854 0.999980 0.586388 H\n0.310456 0.625517 0.507633 H\n0.844635 0.830438 0.395307 H\n0.732778 0.780317 0.664311 C\n0.525231 0.842626 0.547280 C\n0.748539 0.988873 0.431399 C\n0.573545 0.070050 0.305746 C\n0.292733 0.792997 0.220662 C\n0.142589 0.880550 0.086959 C\n0.366913 0.928739 0.973041 C\n0.602345 0.197977 0.968080 O\n0.948454 0.999194 0.748007 O\n0.699339 0.507161 0.668097 O\n0.331575 0.701883 0.893398 O\n",
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{
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"created_at": "2022-09-04T14:35:58.952394Z",
"updated_at": "2022-09-04T14:35:58.952420Z",
"structure_string": "Sr1 Al1 H3\n1.0\n4.621686 -0.000000 -0.000000\n-0.000000 4.621686 -0.000000\n0.000000 0.000000 4.621686\nSr Al H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n",
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{
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"structure_string": "Si46\n1.0\n10.274140 0.000000 0.000000\n-0.000000 10.274140 0.000000\n-0.000000 0.000000 10.274140\nSi\n46\ndirect\n0.000000 0.882935 0.308121 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.816346 0.816346 0.816346 Si\n0.183654 0.183654 0.183654 Si\n0.183654 0.183654 0.816346 Si\n0.183654 0.816346 0.183654 Si\n0.316346 0.316346 0.683654 Si\n0.816346 0.816346 0.183654 Si\n0.816346 0.183654 0.816346 Si\n0.683654 0.683654 0.316346 Si\n0.816346 0.183654 0.183654 Si\n0.683654 0.683654 0.683654 Si\n0.183654 0.816346 0.816346 Si\n0.316346 0.316346 0.316346 Si\n0.316346 0.683654 0.316346 Si\n0.683654 0.316346 0.683654 Si\n0.250000 0.500000 0.000000 Si\n0.808121 0.382935 0.500000 Si\n0.191879 0.617065 0.500000 Si\n0.808121 0.617065 0.500000 Si\n0.000000 0.117065 0.691879 Si\n0.000000 0.117065 0.308121 Si\n0.000000 0.882935 0.691879 Si\n0.308121 0.000000 0.882935 Si\n0.382935 0.500000 0.191879 Si\n0.691879 0.000000 0.117065 Si\n0.617065 0.500000 0.808121 Si\n0.308121 0.000000 0.117065 Si\n0.617065 0.500000 0.191879 Si\n0.683654 0.316346 0.316346 Si\n0.691879 0.000000 0.882935 Si\n0.882935 0.308121 0.000000 Si\n0.500000 0.808121 0.617065 Si\n0.117065 0.691879 0.000000 Si\n0.500000 0.191879 0.382935 Si\n0.882935 0.691879 0.000000 Si\n0.500000 0.191879 0.617065 Si\n0.117065 0.308121 0.000000 Si\n0.500000 0.808121 0.382935 Si\n0.191879 0.382935 0.500000 Si\n0.382935 0.500000 0.808121 Si\n0.316346 0.683654 0.683654 Si\n",
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{
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"structure_string": "Li1 H2 N1\n1.0\n-0.000000 2.128322 2.128322\n2.128322 -0.000000 2.128322\n2.128322 2.128322 -0.000000\nLi H N\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.749999 0.749999 0.749999 H\n0.250000 0.250000 0.250000 H\n0.499999 0.499999 0.499999 N\n",
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{
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"structure_string": "Na2 Fe1 Cu1 C6 N6\n1.0\n6.282781 0.000000 3.627365\n2.094261 5.923463 3.627365\n-0.000000 -0.000000 7.254730\nNa Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750001 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500001 Cu\n0.182574 0.817425 0.182575 C\n0.817426 0.182574 0.817426 C\n0.182574 0.817425 0.817426 C\n0.817426 0.817425 0.182576 C\n0.817426 0.182574 0.182575 C\n0.182574 0.182574 0.817426 C\n0.702847 0.702847 0.297154 N\n0.297152 0.702847 0.702848 N\n0.702847 0.297152 0.702848 N\n0.297152 0.702847 0.297153 N\n0.702847 0.297152 0.297153 N\n0.297152 0.297152 0.702848 N\n",
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"created_at": "2022-09-04T14:36:47.864575Z",
"updated_at": "2022-09-04T14:36:47.864588Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895308 -0.110980 -0.548034\n-0.890648 4.241458 -0.158020\n-0.685650 0.048134 17.528757\nCd H C O\n1 20 12 4\ndirect\n0.614107 0.113797 0.156907 Cd\n0.963574 0.745308 0.453534 H\n0.928595 0.259503 0.369656 H\n0.082989 0.248691 0.968052 H\n0.685435 0.233844 0.807528 H\n0.147030 0.266642 0.830881 H\n0.751443 0.214898 0.660595 H\n0.213306 0.264970 0.690251 H\n0.830789 0.222265 0.515759 H\n0.289244 0.263310 0.548982 H\n0.653860 0.307024 0.963944 H\n0.375021 0.266894 0.408631 H\n0.773496 0.763019 0.882951 H\n0.234076 0.787600 0.904380 H\n0.783935 0.727814 0.735638 H\n0.246754 0.780753 0.763527 H\n0.855780 0.724624 0.593118 H\n0.316713 0.776695 0.624010 H\n0.111517 0.783527 0.313412 H\n0.556806 0.813832 0.356604 H\n0.419560 0.780619 0.487196 H\n0.069141 0.628318 0.042120 C\n-0.069755 0.433703 0.965133 C\n0.972795 0.619068 0.893021 C\n0.944552 0.407345 0.819933 C\n0.995394 0.597543 0.748870 C\n0.003368 0.396522 0.676529 C\n0.187792 0.419826 0.393789 C\n0.084306 0.399586 0.534483 C\n0.165231 0.605441 0.467432 C\n0.306300 0.642379 0.332359 C\n0.361854 0.482696 0.259619 C\n0.066208 0.593798 0.607127 C\n-0.051378 0.537952 0.102193 O\n0.597719 0.624221 0.223321 O\n0.184916 0.197282 0.236673 O\n0.320256 0.878558 0.043720 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.9758890800957247,
"density_atomic": 0.1292255555577824,
"volume": 286.3210751178058,
"volume_molar": 4.660177883551243,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.595727128378379,
"spacegroup": 1
}
]
}