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{
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},
{
"id": "mp-729048",
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"structure_string": "Co4 H64 Ru4 N40 Cl4 O40\n1.0\n17.965474 0.000000 0.000000\n0.000000 6.193677 0.000000\n0.000000 1.201827 14.669861\nCo H Ru N Cl O\n4 64 4 40 4 40\ndirect\n0.502384 0.354784 0.231297 Co\n0.002384 0.645216 0.268703 Co\n0.497616 0.645216 0.768703 Co\n0.997616 0.354784 0.731297 Co\n0.708728 0.579962 0.616915 H\n0.208728 0.420038 0.883085 H\n0.291272 0.420038 0.383085 H\n0.791272 0.579962 0.116915 H\n0.552645 0.122828 0.104869 H\n0.052645 0.877172 0.395131 H\n0.447355 0.877172 0.895131 H\n0.947355 0.122828 0.604869 H\n0.564213 0.382578 0.075035 H\n0.064213 0.617422 0.424965 H\n0.435787 0.617422 0.924965 H\n0.935787 0.382578 0.575035 H\n0.480884 0.270395 0.067998 H\n0.980884 0.729605 0.432002 H\n0.519116 0.729605 0.932002 H\n0.019116 0.270395 0.567998 H\n0.370007 0.232344 0.275974 H\n0.870007 0.767656 0.224026 H\n0.629993 0.767656 0.724026 H\n0.129993 0.232344 0.775974 H\n0.375040 0.345695 0.170232 H\n0.875040 0.654305 0.329768 H\n0.624960 0.654305 0.829768 H\n0.124960 0.345695 0.670232 H\n0.400092 0.089744 0.192432 H\n0.900092 0.910256 0.307568 H\n0.599908 0.910256 0.807568 H\n0.099908 0.089744 0.692432 H\n0.642171 0.361994 0.228246 H\n0.142171 0.638006 0.271754 H\n0.357829 0.638006 0.771754 H\n0.857829 0.361994 0.728246 H\n0.607576 0.601585 0.195749 H\n0.107576 0.398415 0.304251 H\n0.392424 0.398415 0.804251 H\n0.892424 0.601585 0.695749 H\n0.614930 0.526552 0.305607 H\n0.114930 0.473448 0.194393 H\n0.385070 0.473448 0.694393 H\n0.885070 0.526552 0.805607 H\n0.510914 0.946968 0.255912 H\n0.010914 0.053032 0.244088 H\n0.489086 0.053032 0.744088 H\n0.989086 0.946968 0.755912 H\n0.524478 0.051954 0.353173 H\n0.024478 0.948046 0.146827 H\n0.475522 0.948046 0.646827 H\n0.975522 0.051954 0.853173 H\n0.592897 0.048970 0.276746 H\n0.092897 0.951030 0.223254 H\n0.407103 0.951030 0.723254 H\n0.907103 0.048970 0.776746 H\n0.424998 0.370417 0.374473 H\n0.924998 0.629583 0.125527 H\n0.575002 0.629583 0.625527 H\n0.075002 0.370417 0.874473 H\n0.514041 0.397300 0.402223 H\n0.014041 0.602700 0.097777 H\n0.485959 0.602700 0.597777 H\n0.985959 0.397300 0.902223 H\n0.466934 0.604979 0.352710 H\n0.966934 0.395021 0.147290 H\n0.533066 0.395021 0.647290 H\n0.033066 0.604979 0.852710 H\n0.726928 0.938426 0.528528 Ru\n0.226928 0.061574 0.971472 Ru\n0.273072 0.061574 0.471472 Ru\n0.773072 0.938426 0.028528 Ru\n0.763883 0.140175 0.448810 N\n0.263883 0.859825 0.051190 N\n0.236117 0.859825 0.551190 N\n0.736117 0.140175 0.948810 N\n0.682385 0.766848 0.421586 N\n0.182385 0.233152 0.078414 N\n0.317615 0.233152 0.578414 N\n0.817615 0.766848 0.921586 N\n0.624511 0.106273 0.533804 N\n0.124511 0.893727 0.966196 N\n0.375489 0.893727 0.466196 N\n0.875489 0.106273 0.033804 N\n0.769980 0.078722 0.646674 N\n0.269980 0.921278 0.853326 N\n0.230020 0.921278 0.353326 N\n0.730020 0.078722 0.146674 N\n0.826388 0.752173 0.523359 N\n0.326388 0.247827 0.976641 N\n0.173612 0.247827 0.476641 N\n0.673612 0.752173 0.023359 N\n0.528250 0.271975 0.107174 N\n0.028250 0.728025 0.392826 N\n0.471750 0.728025 0.892826 N\n0.971750 0.271975 0.607174 N\n0.401313 0.240030 0.216608 N\n0.901313 0.759970 0.283392 N\n0.598687 0.759970 0.783392 N\n0.098687 0.240030 0.716608 N\n0.602344 0.472221 0.243103 N\n0.102344 0.527779 0.256897 N\n0.397656 0.527779 0.756897 N\n0.897656 0.472221 0.743103 N\n0.536762 0.072526 0.285234 N\n0.036762 0.927474 0.214766 N\n0.463238 0.927474 0.714766 N\n0.963238 0.072526 0.785234 N\n0.474884 0.440879 0.353197 N\n0.974884 0.559121 0.146803 N\n0.525116 0.559121 0.646803 N\n0.025116 0.440879 0.853197 N\n0.464698 0.685865 0.163745 Cl\n0.964698 0.314135 0.336255 Cl\n0.535302 0.314135 0.836255 Cl\n0.035302 0.685865 0.663745 Cl\n0.724754 0.711643 0.360697 O\n0.224754 0.288357 0.139303 O\n0.275246 0.288357 0.639303 O\n0.775246 0.711643 0.860697 O\n0.614395 0.723574 0.420243 O\n0.114395 0.276426 0.079757 O\n0.385605 0.276426 0.579757 O\n0.885605 0.723574 0.920243 O\n0.605199 0.228160 0.465824 O\n0.105199 0.771840 0.034176 O\n0.394801 0.771840 0.534176 O\n0.894801 0.228160 0.965824 O\n0.583429 0.080458 0.602087 O\n0.083429 0.919542 0.897913 O\n0.416571 0.919542 0.397913 O\n0.916571 0.080458 0.102087 O\n0.737477 0.228057 0.681534 O\n0.237477 0.771943 0.818466 O\n0.262523 0.771943 0.318466 O\n0.762523 0.228057 0.181534 O\n0.830201 0.004767 0.679986 O\n0.330201 0.995233 0.820014 O\n0.169799 0.995233 0.320014 O\n0.669799 0.004767 0.179986 O\n0.827360 0.556333 0.552283 O\n0.327360 0.443667 0.947717 O\n0.172640 0.443667 0.447717 O\n0.672640 0.556333 0.052283 O\n0.884083 0.839937 0.489725 O\n0.384083 0.160063 0.010275 O\n0.115917 0.160063 0.510275 O\n0.615917 0.839937 0.989725 O\n0.787174 0.266174 0.392721 O\n0.287174 0.733826 0.107279 O\n0.212826 0.733826 0.607279 O\n0.712826 0.266174 0.892721 O\n0.681073 0.716409 0.615810 O\n0.181073 0.283591 0.884190 O\n0.318927 0.283591 0.384190 O\n0.818927 0.716409 0.115810 O\n",
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"formula_full": "Co4 H64 Ru4 N40 Cl4 O40",
"formula_reduced": "CoH16RuN10ClO10",
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"energy": -928.82883466,
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"spacegroup": 14
},
{
"id": "mp-1202461",
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"structure_string": "Li2 Ca4 Mn4 Si10 H2 O30\n1.0\n6.922236 0.000000 0.000000\n-0.622242 7.749538 0.000000\n-0.457534 -3.364085 11.392101\nLi Ca Mn Si H O\n2 4 4 10 2 30\ndirect\n0.666955 0.344533 0.877097 Li\n0.333045 0.655467 0.122903 Li\n0.860940 0.193879 0.058478 Ca\n0.139060 0.806121 0.941522 Ca\n0.715704 0.764205 0.476944 Ca\n0.284296 0.235795 0.523056 Ca\n0.938050 0.407595 0.352703 Mn\n0.061950 0.592405 0.647297 Mn\n0.822724 0.954812 0.763168 Mn\n0.177276 0.045188 0.236832 Mn\n0.650610 0.720911 0.948163 Si\n0.349390 0.279089 0.051837 Si\n0.577541 0.535660 0.679373 Si\n0.422459 0.464340 0.320627 Si\n0.784690 0.192670 0.549791 Si\n0.215310 0.807330 0.450209 Si\n0.702999 0.002772 0.281607 Si\n0.297001 0.997228 0.718393 Si\n0.891444 0.659385 0.154509 Si\n0.108556 0.340615 0.845491 Si\n0.514566 0.073657 0.880550 H\n0.485434 0.926343 0.119450 H\n0.455466 0.792608 0.009166 O\n0.544534 0.207392 0.990834 O\n0.809366 0.877089 0.932442 O\n0.190634 0.122911 0.067558 O\n0.589413 0.558542 0.823735 O\n0.410587 0.441458 0.176265 O\n0.746954 0.673318 0.652000 O\n0.253046 0.326682 0.348000 O\n0.637708 0.458829 0.375027 O\n0.362292 0.541171 0.624973 O\n0.620494 0.318221 0.622762 O\n0.379506 0.681779 0.377238 O\n0.835796 0.037531 0.608352 O\n0.164204 0.962469 0.391648 O\n0.964828 0.322305 0.525938 O\n0.035172 0.677695 0.474062 O\n0.661878 0.071718 0.422243 O\n0.338122 0.928282 0.577757 O\n0.871809 0.124787 0.241628 O\n0.128191 0.875213 0.758372 O\n0.507287 0.000390 0.789594 O\n0.492713 0.999610 0.210406 O\n0.763409 0.792780 0.257376 O\n0.236591 0.207220 0.742624 O\n0.930288 0.479722 0.190001 O\n0.069712 0.520278 0.809999 O\n0.911690 0.228676 0.868701 O\n0.088310 0.771324 0.131299 O\n0.751541 0.602362 0.028788 O\n0.248459 0.397638 0.971212 O\n",
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"formula_full": "Li2 Ca4 Mn4 Si10 H2 O30",
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},
{
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"structure_string": "Li12 Mn1 Ni3 P4 C4 O28\n1.0\n6.461791 0.000000 0.000000\n0.000000 8.373877 0.000000\n0.000000 0.826726 9.945979\nLi Mn Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900834 0.617458 Li\n0.000000 0.907597 0.118606 Li\n0.228698 0.723296 0.876318 Li\n0.771302 0.723296 0.876318 Li\n0.228745 0.725110 0.377229 Li\n0.771255 0.725110 0.377229 Li\n0.728315 0.276929 0.625670 Li\n0.271685 0.276929 0.625670 Li\n0.727681 0.275533 0.121138 Li\n0.272319 0.275533 0.121138 Li\n0.500000 0.097108 0.882553 Li\n0.500000 0.097570 0.383433 Li\n0.000000 0.340714 0.388757 Mn\n0.500000 0.667430 0.604423 Ni\n0.500000 0.668076 0.102835 Ni\n0.000000 0.333097 0.897124 Ni\n0.000000 0.585222 0.643178 P\n0.000000 0.590131 0.135436 P\n0.500000 0.415485 0.861012 P\n0.500000 0.414871 0.361809 P\n0.500000 0.960187 0.648602 C\n0.500000 0.960517 0.148359 C\n0.000000 0.040148 0.851011 C\n0.000000 0.030990 0.351000 C\n0.500000 0.923470 0.524984 O\n0.000000 0.893002 0.820370 O\n0.500000 0.924460 0.024680 O\n0.500000 0.843186 0.742997 O\n0.000000 0.882961 0.321359 O\n0.500000 0.842939 0.242409 O\n0.186717 0.689598 0.590595 O\n0.813283 0.689598 0.590595 O\n0.187485 0.692494 0.082699 O\n0.812515 0.692494 0.082699 O\n0.500000 0.582231 0.915730 O\n0.000000 0.564229 0.800373 O\n0.500000 0.581656 0.416788 O\n0.000000 0.573712 0.292034 O\n0.500000 0.438812 0.704191 O\n0.000000 0.417457 0.590602 O\n0.500000 0.438924 0.204888 O\n0.000000 0.418577 0.087796 O\n0.313302 0.309809 0.911932 O\n0.686698 0.309809 0.911932 O\n0.684546 0.308462 0.413062 O\n0.315454 0.308462 0.413062 O\n0.000000 0.157349 0.756824 O\n0.500000 0.107505 0.679535 O\n0.000000 0.144347 0.253386 O\n0.000000 0.077370 0.974542 O\n0.500000 0.107715 0.179640 O\n0.000000 0.067659 0.473994 O\n",
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"formula_full": "Li12 Mn1 Ni3 P4 C4 O28",
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"updated_at": "2021-11-28T01:35:56.607000Z",
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}
]
}