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{
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"structure_string": "Np4 P8 H36 C8 N4 O44\n1.0\n9.684018 0.000000 0.000000\n0.000000 10.612370 0.000000\n0.000000 0.000000 11.291621\nNp P H C N O\n4 8 36 8 4 44\ndirect\n0.966291 0.429099 0.006421 Np\n0.033709 0.570901 0.506421 Np\n0.966291 0.070901 0.506421 Np\n0.033709 0.929099 0.006421 Np\n0.885093 0.347347 0.706810 P\n0.114907 0.652653 0.206810 P\n0.885093 0.152653 0.206810 P\n0.114907 0.847347 0.706810 P\n0.245727 0.214115 0.937570 P\n0.754273 0.785885 0.437570 P\n0.245727 0.285885 0.437570 P\n0.754273 0.714115 0.937570 P\n0.440818 0.285718 0.025602 H\n0.559182 0.714282 0.525602 H\n0.440818 0.214282 0.525602 H\n0.559182 0.785718 0.025602 H\n0.396357 0.553368 0.805668 H\n0.603643 0.446632 0.305668 H\n0.396357 0.946632 0.305668 H\n0.603643 0.053368 0.805668 H\n0.470507 0.590697 0.922825 H\n0.529493 0.409303 0.422825 H\n0.470507 0.909303 0.422825 H\n0.529493 0.090697 0.922825 H\n0.673295 0.399567 0.609404 H\n0.326705 0.600433 0.109404 H\n0.673295 0.100433 0.109404 H\n0.326705 0.899567 0.609404 H\n0.681383 0.459267 0.758509 H\n0.318617 0.540733 0.258509 H\n0.681383 0.040733 0.258509 H\n0.318617 0.959267 0.758509 H\n0.647439 0.297357 0.735502 H\n0.352561 0.702643 0.235502 H\n0.647439 0.202643 0.235502 H\n0.352561 0.797357 0.735502 H\n0.171140 0.266176 0.740807 H\n0.828860 0.733824 0.240807 H\n0.171140 0.233824 0.240807 H\n0.828860 0.766176 0.740807 H\n0.329406 0.180250 0.742898 H\n0.670594 0.819750 0.242898 H\n0.329406 0.319750 0.242898 H\n0.670594 0.680250 0.742898 H\n0.328487 0.343856 0.782090 H\n0.671513 0.656144 0.282090 H\n0.328487 0.156144 0.282090 H\n0.671513 0.843856 0.782090 H\n0.704250 0.378815 0.700849 C\n0.295750 0.621185 0.200849 C\n0.704250 0.121185 0.200849 C\n0.295750 0.878815 0.700849 C\n0.270241 0.255413 0.786145 C\n0.729759 0.744587 0.286145 C\n0.270241 0.244587 0.286145 C\n0.729759 0.755413 0.786145 C\n0.655989 0.399891 0.081534 N\n0.344011 0.600109 0.581534 N\n0.655989 0.100109 0.581534 N\n0.344011 0.899891 0.081534 N\n0.964916 0.465826 0.659745 O\n0.035084 0.534174 0.159745 O\n0.964916 0.034174 0.159745 O\n0.035084 0.965826 0.659745 O\n0.924165 0.230267 0.633392 O\n0.075835 0.769733 0.133392 O\n0.924165 0.269733 0.133392 O\n0.075835 0.730267 0.633392 O\n0.926683 0.328486 0.838805 O\n0.073317 0.671514 0.338805 O\n0.926683 0.171514 0.338805 O\n0.073317 0.828486 0.838805 O\n0.394541 0.206393 0.996000 O\n0.605459 0.793607 0.496000 O\n0.394541 0.293607 0.496000 O\n0.605459 0.706393 0.996000 O\n0.184532 0.080926 0.945013 O\n0.815468 0.919074 0.445013 O\n0.184532 0.419074 0.445013 O\n0.815468 0.580926 0.945013 O\n0.158300 0.312071 0.004866 O\n0.841700 0.687929 0.504866 O\n0.158300 0.187929 0.504866 O\n0.841700 0.812071 0.004866 O\n0.530888 0.388601 0.110838 O\n0.469112 0.611399 0.610838 O\n0.530888 0.111399 0.610838 O\n0.469112 0.888601 0.110838 O\n0.703465 0.346679 0.989560 O\n0.296535 0.653321 0.489560 O\n0.703465 0.153321 0.489560 O\n0.296535 0.846679 0.989560 O\n0.738234 0.463430 0.145752 O\n0.261766 0.536570 0.645752 O\n0.738234 0.036570 0.645752 O\n0.261766 0.963430 0.145752 O\n0.077948 0.533144 0.923698 O\n0.922052 0.466856 0.423698 O\n0.077948 0.966856 0.423698 O\n0.922052 0.033144 0.923698 O\n0.411408 0.526095 0.887045 O\n0.588592 0.473905 0.387045 O\n0.411408 0.973905 0.387045 O\n0.588592 0.026095 0.887045 O\n",
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"elements": [
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"P",
"H",
"C",
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],
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"density": 2.988057898851403,
"density_atomic": 0.08962085344235851,
"volume": 1160.44420472842,
"volume_molar": 6.719575331731542,
"formula_full": "Np4 P8 H36 C8 N4 O44",
"formula_reduced": "NpP2H9C2NO11",
"formula_anonymous": "ABC2D2E9F11",
"energy": -692.7094074600001,
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"updated_at": "2021-11-28T01:34:33.232000Z",
"spacegroup": 29
},
{
"id": "mp-1227550",
"created_at": "2022-09-04T14:39:44.176538Z",
"structure_string": "Ca4 Mn1 Fe11 Si8 H4 O36\n1.0\n5.873847 0.000000 0.000000\n0.000000 8.949633 0.000000\n0.000000 0.002740 13.205850\nCa Mn Fe Si H O\n4 1 11 8 4 36\ndirect\n0.500000 0.868524 0.313340 Ca\n0.500000 0.631553 0.813571 Ca\n0.000000 0.130931 0.687084 Ca\n0.000000 0.369853 0.186902 Ca\n0.000000 0.238815 0.440176 Mn\n0.237048 0.551573 0.390026 Fe\n0.763212 0.948284 0.890349 Fe\n0.737937 0.450170 0.610417 Fe\n0.262011 0.050233 0.110070 Fe\n0.262063 0.450170 0.610417 Fe\n0.737989 0.050233 0.110070 Fe\n0.762952 0.551573 0.390026 Fe\n0.236788 0.948284 0.890349 Fe\n0.000000 0.256557 0.941256 Fe\n0.500000 0.759771 0.558708 Fe\n0.500000 0.739878 0.058493 Fe\n0.000000 0.866909 0.458800 Si\n0.000000 0.630999 0.958801 Si\n0.500000 0.130911 0.541365 Si\n0.500000 0.369468 0.040495 Si\n0.000000 0.727668 0.178119 Si\n0.000000 0.772664 0.678204 Si\n0.500000 0.273196 0.821577 Si\n0.500000 0.227617 0.321139 Si\n0.500000 0.566123 0.228781 H\n0.500000 0.933846 0.728909 H\n0.000000 0.434254 0.771688 H\n0.000000 0.064836 0.271050 H\n0.234502 0.771028 0.436135 O\n0.766382 0.728551 0.935942 O\n0.733242 0.227702 0.564984 O\n0.265273 0.272754 0.063623 O\n0.266758 0.227702 0.564984 O\n0.734727 0.272754 0.063623 O\n0.765498 0.771028 0.436135 O\n0.233618 0.728551 0.935942 O\n0.000000 0.609294 0.275203 O\n0.000000 0.891419 0.775060 O\n0.500000 0.391257 0.724678 O\n0.500000 0.108875 0.224627 O\n0.232886 0.829953 0.170596 O\n0.766979 0.670496 0.670854 O\n0.734042 0.171079 0.829795 O\n0.267600 0.330493 0.328663 O\n0.265958 0.171079 0.829795 O\n0.732400 0.330493 0.328663 O\n0.767114 0.829953 0.170596 O\n0.233021 0.670496 0.670854 O\n0.500000 0.525357 0.101747 O\n0.500000 0.974325 0.601886 O\n0.000000 0.476411 0.897098 O\n0.000000 0.020129 0.395208 O\n0.500000 0.531047 0.508998 O\n0.500000 0.968543 0.009199 O\n0.000000 0.474031 0.492472 O\n0.000000 0.027839 0.991990 O\n0.500000 0.608982 0.298452 O\n0.500000 0.891756 0.798823 O\n0.000000 0.390791 0.701904 O\n0.000000 0.109670 0.201636 O\n0.000000 0.601679 0.084169 O\n0.000000 0.898325 0.583822 O\n0.500000 0.398376 0.915664 O\n0.500000 0.102891 0.415999 O\n",
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"elements": [
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"volume": 694.2153566490398,
"volume_molar": 6.5322853054595615,
"formula_full": "Ca4 Mn1 Fe11 Si8 H4 O36",
"formula_reduced": "Ca4MnFe11Si8(HO9)4",
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},
{
"id": "mp-729048",
"created_at": "2022-09-04T14:39:39.917241Z",
"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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"elements": [
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],
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"volume_molar": 6.301436092644625,
"formula_full": "Co4 H64 Ru4 N40 Cl4 O40",
"formula_reduced": "CoH16RuN10ClO10",
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"energy": -928.82883466,
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"updated_at": "2021-11-28T01:34:33.109000Z",
"spacegroup": 14
},
{
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{
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{
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{
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