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"structure_string": "Na4 Li4 H16 C8 O20\n1.0\n6.788233 -0.058049 -0.982119\n-0.640548 7.603407 -2.838634\n0.299767 0.023287 10.252358\nNa Li H C O\n4 4 16 8 20\ndirect\n0.407599 0.139553 0.645664 Na\n0.592401 0.860448 0.354337 Na\n0.902794 0.147780 0.649178 Na\n0.097206 0.852220 0.350823 Na\n0.214417 0.427975 0.856189 Li\n0.785582 0.572026 0.143812 Li\n0.676971 0.872255 0.798725 Li\n0.323029 0.127746 0.201276 Li\n0.305860 0.793148 0.973219 H\n0.694139 0.206852 0.026782 H\n0.862298 0.036328 0.128793 H\n0.137702 0.963672 0.871208 H\n0.672658 0.418859 0.513868 H\n0.327341 0.581142 0.486133 H\n0.967009 0.614034 0.500152 H\n0.032990 0.385967 0.499848 H\n0.131636 0.534276 0.163176 H\n0.932573 0.569917 0.740503 H\n0.868363 0.465725 0.836825 H\n0.562987 0.442086 0.270685 H\n0.437013 0.557915 0.729316 H\n0.447997 0.526803 0.168889 H\n0.552003 0.473198 0.831111 H\n0.067427 0.430084 0.259497 H\n0.798450 0.897840 0.092811 C\n0.296370 0.756626 0.066863 C\n0.703630 0.243375 0.933138 C\n0.201550 0.102160 0.907190 C\n0.903598 0.733666 0.566180 C\n0.376808 0.716619 0.559843 C\n0.096402 0.266334 0.433821 C\n0.623192 0.283382 0.440157 C\n0.564703 0.546426 0.239693 O\n0.435296 0.453575 0.760308 O\n0.267167 0.593410 0.046055 O\n0.732833 0.406591 0.953945 O\n0.316187 0.878938 0.186124 O\n0.683812 0.121063 0.813876 O\n0.714856 0.827021 0.968779 O\n0.285144 0.172980 0.031222 O\n0.817791 0.823424 0.184373 O\n0.182209 0.176577 0.815628 O\n0.436666 0.735485 0.686446 O\n0.631038 0.161101 0.489570 O\n0.368962 0.838900 0.510431 O\n0.874442 0.741406 0.688054 O\n0.125558 0.258595 0.311947 O\n0.867655 0.849042 0.512219 O\n0.132345 0.150959 0.487781 O\n0.960435 0.466536 0.769115 O\n0.563333 0.264516 0.313555 O\n0.039565 0.533465 0.230886 O\n",
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{
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"structure_string": "H6 C14 N2 O2\n1.0\n3.642955 0.068546 0.081845\n0.096018 5.639069 0.798323\n-0.055332 0.240980 11.019288\nH C N O\n6 14 2 2\ndirect\n0.343311 0.730027 0.226626 H\n0.856067 0.024609 0.031273 H\n0.384192 0.467461 0.651979 H\n0.181798 0.664534 0.447296 H\n0.821690 0.282919 0.602761 H\n0.024199 0.083227 0.809385 H\n0.055698 0.992687 0.729925 C\n0.942950 0.103751 0.615474 C\n0.985877 0.988659 0.511955 C\n0.147504 0.758250 0.525559 C\n0.261294 0.646207 0.641141 C\n0.215996 0.760794 0.744232 C\n0.856541 0.118885 0.395933 C\n0.757902 0.186196 0.197227 C\n0.742517 0.173269 0.072586 C\n0.570877 0.376448 0.007906 C\n0.430751 0.573755 0.059948 C\n0.451734 0.580547 0.185398 C\n0.621028 0.379175 0.253461 C\n0.328253 0.651130 0.866256 C\n0.280369 0.741615 0.967097 N\n0.689298 0.328237 0.378580 N\n0.504677 0.425923 0.882746 O\n0.909474 0.017735 0.289258 O\n",
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{
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"structure_string": "Sn1 H24 C13 O4\n1.0\n5.013811 -0.016018 0.503180\n-0.137122 6.910833 2.115181\n-0.027080 -0.100183 10.061020\nSn H C O\n1 24 13 4\ndirect\n0.972214 0.632058 0.996524 Sn\n0.520759 0.877902 0.396873 H\n0.617558 0.401756 0.181924 H\n0.936723 0.384916 0.250951 H\n0.975444 0.883337 0.744081 H\n0.081907 0.007127 0.862364 H\n0.241795 0.816559 0.522394 H\n0.876425 0.256295 0.127459 H\n0.956095 0.972929 0.313508 H\n0.084783 0.743466 0.323721 H\n0.421283 0.096091 0.152271 H\n0.142881 0.020830 0.083730 H\n0.310356 0.853686 0.795905 H\n0.462490 0.486501 0.409661 H\n0.722492 0.171994 0.444992 H\n0.916779 0.214766 0.679689 H\n-0.007304 0.420351 0.730295 H\n0.707204 0.189136 0.913365 H\n0.316426 0.397529 0.581980 H\n0.455850 0.196720 0.801889 H\n0.904917 0.499786 0.482992 H\n0.536601 0.082619 0.608405 H\n0.112787 0.146124 0.486368 H\n0.310249 0.226392 0.326433 H\n0.683911 0.617270 0.577641 H\n0.616491 0.282755 0.823049 C\n0.306004 0.125258 0.431810 C\n0.831056 0.345810 0.699284 C\n0.735302 0.474557 0.564347 C\n0.498057 0.391866 0.513368 C\n0.530576 0.184442 0.503838 C\n0.492497 0.448269 0.870060 C\n0.143107 0.894887 0.307573 C\n0.313447 0.917708 0.420893 C\n0.448527 0.815384 0.117881 C\n0.831818 0.385859 0.160574 C\n0.101834 0.876809 0.827857 C\n0.289921 0.972487 0.159669 C\n0.701809 0.835042 0.092047 O\n0.638561 0.592473 0.868648 O\n0.242007 0.433616 0.908959 O\n0.320316 0.665285 0.113014 O\n",
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{
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"updated_at": "2022-09-04T14:35:46.346173Z",
"structure_string": "Na1 Ca1 Be2\n1.0\n3.048486 0.000000 0.000000\n0.000000 3.048486 0.000000\n0.000000 0.000000 8.409115\nNa Ca Be\n1 1 2\ndirect\n0.500001 0.500001 0.812943 Na\n0.000000 0.000000 0.430521 Ca\n0.000000 0.000000 0.089305 Be\n0.500001 0.500001 0.167232 Be\n",
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{
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"structure_string": "Na1 B1 C2\n1.0\n3.684636 -0.000000 0.000000\n-0.000000 3.684636 0.000000\n0.000000 -0.000000 4.104574\nNa B C\n1 1 2\ndirect\n0.500001 0.500001 0.499999 Na\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.658308 C\n0.000000 0.000000 0.341691 C\n",
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{
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"created_at": "2022-09-04T14:37:11.455154Z",
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"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
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"structure_string": "Na5 Li1 N2\n1.0\n4.333659 -0.005049 0.009215\n0.005307 4.376719 -0.003208\n0.017139 0.005592 7.620959\nNa Li N\n5 1 2\ndirect\n0.341686 0.230041 0.028487 Na\n0.634837 0.730053 0.899240 Na\n0.552844 0.230178 0.356499 Na\n0.463187 0.730169 0.559315 Na\n0.016919 0.230133 0.670824 Na\n-0.003793 0.730100 0.229693 Li\n0.518712 0.230169 0.721427 N\n0.472613 0.730155 0.217515 N\n",
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"structure_string": "Cu1 B2 C8 N8\n1.0\n5.914412 -0.028383 -0.324272\n-0.162841 6.377727 -3.528320\n-0.059248 -0.011862 7.513343\nCu B C N\n1 2 8 8\ndirect\n0.500000 0.000000 0.000000 Cu\n0.134982 0.333755 0.667508 B\n0.865018 0.666246 0.332492 B\n0.131385 0.661586 0.323171 C\n0.240404 0.212164 0.778715 C\n0.198698 0.218699 0.437398 C\n0.759595 0.433450 0.221285 C\n0.868615 0.338415 0.676829 C\n0.801301 0.781302 0.562602 C\n0.240404 0.566552 0.778715 C\n0.759595 0.787837 0.221286 C\n0.318240 0.735323 0.857981 N\n0.672922 0.340444 0.680888 N\n0.757045 0.865879 0.731759 N\n0.318240 0.122660 0.857981 N\n0.681760 0.877341 0.142019 N\n0.242955 0.134122 0.268241 N\n0.681760 0.264679 0.142019 N\n0.327079 0.659557 0.319113 N\n",
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{
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"structure_string": "Na2 C2 N2\n1.0\n3.589580 0.000000 0.000000\n0.000000 4.868869 0.000000\n0.000000 0.000000 5.414935\nNa C N\n2 2 2\ndirect\n0.000000 0.715682 0.000000 Na\n0.500000 0.284319 0.500000 Na\n0.000000 0.877948 0.500000 C\n0.500000 0.122052 0.000000 C\n0.500000 0.363623 0.000000 N\n0.000000 0.636377 0.500000 N\n",
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{
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"structure_string": "Zn1 H18 C11 O4\n1.0\n4.371457 -0.014054 -0.030291\n-2.071438 4.366397 -0.595797\n-0.113023 -0.312230 14.219866\nZn H C O\n1 18 11 4\ndirect\n0.270029 0.768199 0.838084 Zn\n0.440913 0.922785 0.548663 H\n0.911631 0.458032 0.582178 H\n0.070849 0.702428 0.057027 H\n0.162666 0.028185 0.260183 H\n0.457895 0.897329 0.214511 H\n0.543147 0.249879 0.418340 H\n0.826092 0.106054 0.371349 H\n0.724197 0.781799 0.500985 H\n0.753285 0.792891 0.107870 H\n0.361304 0.207543 0.080883 H\n0.670425 0.152239 0.014712 H\n0.710287 0.474272 0.234080 H\n0.008219 0.357469 0.182431 H\n0.069622 0.712102 0.391068 H\n0.353808 0.568970 0.344527 H\n0.090988 -0.033839 0.648938 H\n0.325121 0.368032 0.690253 H\n0.191008 0.327557 0.524885 H\n0.406398 0.367952 0.950098 C\n0.572050 0.322488 0.037247 C\n0.844109 0.612960 0.096770 C\n0.937008 0.551052 0.193355 C\n0.225885 0.829886 0.252829 C\n0.969542 0.257505 0.567447 C\n0.596443 0.045997 0.410652 C\n0.669644 0.985046 0.509267 C\n0.074828 0.186864 0.661942 C\n0.822695 0.166113 0.735356 C\n0.299567 0.772362 0.351907 C\n0.459492 0.642402 0.942259 O\n0.841959 0.409052 0.788100 O\n0.584358 0.898715 0.737791 O\n0.206462 0.133727 0.890995 O\n",
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"density_atomic": 0.03501118463564659,
"volume": 171.37380704025387,
"volume_molar": 17.20061980955813,
"formula_full": "Ca2 Mg4",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1652508333333333,
"spacegroup": 189
}
]
}