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{
"id": "mp-1200565",
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"structure_string": "Pu8 P16 H32 C8 O56\n1.0\n8.796022 0.000000 0.000000\n0.000000 11.418462 0.000000\n0.000000 0.000000 13.863695\nPu P H C O\n8 16 32 8 56\ndirect\n0.338233 0.274827 0.646963 Pu\n0.838233 0.225173 0.353037 Pu\n0.661767 0.774827 0.853037 Pu\n0.161767 0.725173 0.146963 Pu\n0.661767 0.725173 0.353037 Pu\n0.161767 0.774827 0.646963 Pu\n0.338233 0.225173 0.146963 Pu\n0.838233 0.274827 0.853037 Pu\n0.000378 0.474365 0.674582 P\n0.500378 0.025635 0.325418 P\n0.999622 0.974365 0.825418 P\n0.499622 0.525635 0.174582 P\n0.999622 0.525635 0.325418 P\n0.499622 0.974365 0.674582 P\n0.000378 0.025635 0.174582 P\n0.500378 0.474365 0.825418 P\n0.752689 0.306007 0.597508 P\n0.252689 0.193993 0.402492 P\n0.247311 0.806007 0.902492 P\n0.747311 0.693993 0.097508 P\n0.247311 0.693993 0.402492 P\n0.747311 0.806007 0.597508 P\n0.752689 0.193993 0.097508 P\n0.252689 0.306007 0.902492 P\n0.751417 0.512975 0.622310 H\n0.251417 0.987025 0.377690 H\n0.248583 0.012975 0.877690 H\n0.748583 0.487025 0.122310 H\n0.248583 0.487025 0.377690 H\n0.748583 0.012975 0.622310 H\n0.751417 0.987025 0.122310 H\n0.251417 0.512975 0.877690 H\n0.864852 0.475697 0.522045 H\n0.364852 0.024303 0.477955 H\n0.135148 0.975697 0.977955 H\n0.635148 0.524303 0.022045 H\n0.135148 0.524303 0.477955 H\n0.635148 0.975697 0.522045 H\n0.864852 0.024303 0.022045 H\n0.364852 0.475697 0.977955 H\n0.100886 0.072252 0.646273 H\n0.600886 0.427748 0.353727 H\n0.899114 0.572252 0.853727 H\n0.399114 0.927748 0.146273 H\n0.899114 0.927748 0.353727 H\n0.399114 0.572252 0.646273 H\n0.100886 0.427748 0.146273 H\n0.600886 0.072252 0.853727 H\n0.079230 0.153673 0.549153 H\n0.579230 0.346327 0.450847 H\n0.920770 0.653673 0.950847 H\n0.420770 0.846327 0.049153 H\n0.920770 0.846327 0.450847 H\n0.420770 0.653673 0.549153 H\n0.079230 0.346327 0.049153 H\n0.579230 0.153673 0.950847 H\n0.838066 0.450885 0.596635 C\n0.338066 0.049115 0.403365 C\n0.161934 0.950885 0.903365 C\n0.661934 0.549115 0.096635 C\n0.161934 0.549115 0.403365 C\n0.661934 0.950885 0.596635 C\n0.838066 0.049115 0.096635 C\n0.338066 0.450885 0.903365 C\n0.947427 0.447322 0.778404 O\n0.447427 0.052678 0.221596 O\n0.052573 0.947322 0.721596 O\n0.552573 0.552678 0.278404 O\n0.052573 0.552678 0.221596 O\n0.552573 0.947322 0.778404 O\n0.947427 0.052678 0.278404 O\n0.447427 0.447322 0.721596 O\n0.043818 0.605466 0.665258 O\n0.543818 0.894534 0.334742 O\n0.956182 0.105466 0.834742 O\n0.456182 0.394534 0.165258 O\n0.956182 0.394534 0.334742 O\n0.456182 0.105466 0.665258 O\n0.043818 0.894534 0.165258 O\n0.543818 0.605466 0.834742 O\n0.135012 0.397882 0.640549 O\n0.635012 0.102118 0.359451 O\n0.864988 0.897882 0.859451 O\n0.364988 0.602118 0.140549 O\n0.864988 0.602118 0.359451 O\n0.364988 0.897882 0.640549 O\n0.135012 0.102118 0.140549 O\n0.635012 0.397882 0.859451 O\n0.782666 0.250753 0.698258 O\n0.282666 0.249247 0.301742 O\n0.217334 0.750753 0.801742 O\n0.717334 0.749247 0.198258 O\n0.217334 0.749247 0.301742 O\n0.717334 0.750753 0.698258 O\n0.782666 0.249247 0.198258 O\n0.282666 0.250753 0.801742 O\n0.826397 0.230394 0.517498 O\n0.326397 0.269606 0.482502 O\n0.173603 0.730394 0.982502 O\n0.673603 0.769606 0.017498 O\n0.173603 0.769606 0.482502 O\n0.673603 0.730394 0.517498 O\n0.826397 0.269606 0.017498 O\n0.326397 0.230394 0.982502 O\n0.581788 0.320167 0.578103 O\n0.081788 0.179833 0.421897 O\n0.418212 0.820167 0.921897 O\n0.918212 0.679833 0.078103 O\n0.418212 0.679833 0.421897 O\n0.918212 0.820167 0.578103 O\n0.581788 0.179833 0.078103 O\n0.081788 0.320167 0.921897 O\n0.134499 0.143872 0.611550 O\n0.634499 0.356128 0.388450 O\n0.865501 0.643872 0.888450 O\n0.365501 0.856128 0.111550 O\n0.865501 0.856128 0.388450 O\n0.365501 0.643872 0.611550 O\n0.134499 0.356128 0.111550 O\n0.634499 0.143872 0.888450 O\n",
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"elements": [
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],
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"density": 4.140394041132041,
"density_atomic": 0.08618036573582462,
"volume": 1392.4285302738833,
"volume_molar": 6.987833839624372,
"formula_full": "Pu8 P16 H32 C8 O56",
"formula_reduced": "PuP2H4CO7",
"formula_anonymous": "ABC2D4E7",
"energy": -902.22429871,
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"spacegroup": 61
},
{
"id": "mp-23255",
"created_at": "2022-09-04T14:44:56.930622Z",
"structure_string": "U2 Br6\n1.0\n4.021767 -6.965905 0.000000\n4.021767 6.965905 0.000000\n0.000000 0.000000 4.409766\nU Br\n2 6\ndirect\n0.666667 0.333333 0.750000 U\n0.333333 0.666667 0.250000 U\n0.612300 0.697974 0.750000 Br\n0.914326 0.612300 0.250000 Br\n0.387700 0.302026 0.250000 Br\n0.085674 0.387700 0.750000 Br\n0.302026 0.914326 0.750000 Br\n0.697974 0.085674 0.250000 Br\n",
"nsites": 8,
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],
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"density": 6.421426732676826,
"density_atomic": 0.032377998089023204,
"volume": 247.08136611794296,
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"formula_full": "U2 Br6",
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"updated_at": "2021-11-28T01:36:44.497000Z",
"spacegroup": 176
},
{
"id": "mp-1105634",
"created_at": "2022-09-04T14:44:56.285124Z",
"structure_string": "Ni5 As2 O12\n1.0\n4.429932 4.704168 0.000000\n-4.429932 4.704168 0.000000\n0.000000 0.605245 5.083348\nNi As O\n5 2 12\ndirect\n0.177067 0.822933 0.000000 Ni\n0.822933 0.177067 0.000000 Ni\n0.337687 0.662313 0.500000 Ni\n0.662313 0.337687 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.683884 0.683884 0.946672 As\n0.316116 0.316116 0.053328 As\n0.210721 0.528649 0.876476 O\n0.528649 0.210721 0.876476 O\n0.789279 0.471351 0.123524 O\n0.471351 0.789279 0.123524 O\n0.872242 0.872242 0.889969 O\n0.127758 0.127758 0.110031 O\n0.623345 0.623345 0.636855 O\n0.376655 0.376655 0.363145 O\n0.077161 0.742417 0.358790 O\n0.742417 0.077161 0.358790 O\n0.922839 0.257583 0.641210 O\n0.257583 0.922839 0.641210 O\n",
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"elements": [
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"formula_full": "Ni5 As2 O12",
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"energy": -121.11974496,
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"spacegroup": 12
},
{
"id": "mp-705397",
"created_at": "2022-09-04T14:44:56.390757Z",
"structure_string": "Li12 Ni8 P12 O48\n1.0\n6.687744 7.131453 0.000000\n-6.687744 7.131453 0.000000\n0.000000 0.790662 9.716835\nLi Ni P O\n12 8 12 48\ndirect\n0.227438 0.049941 0.398984 Li\n0.183328 0.519143 0.463370 Li\n0.653139 0.730435 0.284829 Li\n0.950059 0.772562 0.601016 Li\n0.480857 0.816672 0.536630 Li\n0.034351 0.233720 0.903963 Li\n0.836912 0.474864 0.022410 Li\n0.525136 0.163088 0.977590 Li\n0.269565 0.346861 0.715171 Li\n0.766280 0.965649 0.096037 Li\n0.486844 0.041125 0.255477 Li\n0.958875 0.513156 0.744523 Li\n0.744957 0.027960 0.713465 Ni\n0.468088 0.531912 0.000000 Ni\n0.248880 0.965332 0.781042 Ni\n0.972040 0.255043 0.286535 Ni\n0.034668 0.751120 0.218958 Ni\n0.751392 0.248608 0.500000 Ni\n0.250735 0.749265 0.000000 Ni\n0.534860 0.465140 0.500000 Ni\n0.327647 0.643823 0.700085 P\n0.829475 0.953443 0.393467 P\n0.675176 0.345907 0.797146 P\n0.451454 0.147378 0.575328 P\n0.144921 0.455225 0.078287 P\n0.356177 0.672353 0.299915 P\n0.950853 0.824045 0.897209 P\n0.175955 0.049147 0.102791 P\n0.852622 0.548546 0.424672 P\n0.544775 0.855079 0.921713 P\n0.046557 0.170525 0.606533 P\n0.654093 0.324824 0.202854 P\n0.886066 0.164112 0.627949 O\n0.877860 0.388051 0.420456 O\n0.611949 0.122140 0.579544 O\n0.606677 0.465393 0.134601 O\n0.193466 0.092640 0.947151 O\n0.585974 0.952923 0.027297 O\n0.035262 0.118823 0.148168 O\n0.623617 0.329111 0.363181 O\n0.383608 0.103302 0.717507 O\n0.392610 0.528469 0.368817 O\n0.811478 0.317009 0.164009 O\n0.918949 0.708073 0.808132 O\n0.670889 0.376383 0.636819 O\n0.721095 0.912003 0.298436 O\n0.682991 0.188522 0.835991 O\n0.835888 0.113934 0.372051 O\n0.584908 0.201510 0.156217 O\n0.974208 0.886805 0.357360 O\n0.334996 0.623321 0.861148 O\n0.534607 0.393323 0.865399 O\n0.589194 0.703455 0.958009 O\n0.409838 0.303576 0.561469 O\n0.798490 0.415092 0.843783 O\n0.451403 0.779557 0.341847 O\n0.111959 0.833822 0.874362 O\n0.383317 0.876755 0.917238 O\n0.047077 0.414026 0.972703 O\n0.376679 0.665004 0.138852 O\n0.123245 0.616683 0.082762 O\n0.296545 0.410806 0.041991 O\n0.604854 0.892178 0.774859 O\n0.896698 0.616392 0.282493 O\n0.107822 0.395146 0.225141 O\n0.201694 0.697768 0.342995 O\n0.696424 0.590162 0.438531 O\n0.409995 0.061626 0.459663 O\n0.091806 0.199401 0.452791 O\n0.881177 0.964738 0.851832 O\n0.471531 0.607390 0.631183 O\n0.907360 0.806534 0.052849 O\n0.938374 0.590005 0.540337 O\n0.220443 0.548597 0.658153 O\n0.302232 0.798306 0.657005 O\n0.087997 0.278905 0.701564 O\n0.166178 0.888041 0.125638 O\n0.113195 0.025792 0.642640 O\n0.291927 0.081051 0.191868 O\n0.800599 0.908194 0.547209 O\n",
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],
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"volume": 926.8564755222659,
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"formula_full": "Li12 Ni8 P12 O48",
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"spacegroup": 5
},
{
"id": "mp-26212",
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"structure_string": "Ni4 P8 O28\n1.0\n6.345913 0.067501 1.376106\n-1.416506 6.217283 1.230196\n0.010934 0.069070 13.355380\nNi P O\n4 8 28\ndirect\n0.736161 0.872691 0.855159 Ni\n0.772358 0.408823 0.355169 Ni\n0.227641 0.591178 0.644831 Ni\n0.263839 0.127310 0.144841 Ni\n0.221864 0.744246 0.868142 P\n0.778136 0.255755 0.131858 P\n0.887528 0.910027 0.368125 P\n0.762945 0.586761 0.571211 P\n0.342082 0.665696 0.071258 P\n0.237054 0.413240 0.428789 P\n0.112472 0.089972 0.631875 P\n0.657918 0.334303 0.928742 P\n0.783210 0.388667 0.015720 O\n0.759707 0.176927 0.875591 O\n0.903947 0.530295 0.645686 O\n0.878613 0.992361 0.696326 O\n0.240293 0.823072 0.124410 O\n0.096053 0.469706 0.354313 O\n0.121387 0.007638 0.303675 O\n0.035188 0.857224 0.878393 O\n0.095627 0.200995 0.515741 O\n0.323939 0.450170 0.145705 O\n0.235552 0.913434 0.621641 O\n0.285603 0.594767 0.484859 O\n0.188647 0.574835 0.803701 O\n0.211389 0.265839 0.679188 O\n0.579656 0.770447 0.015204 O\n0.216789 0.611334 0.984281 O\n0.447594 0.364627 0.375643 O\n0.904374 0.799005 0.484258 O\n0.445106 0.890374 0.820794 O\n0.552406 0.635373 0.624357 O\n0.964811 0.142777 0.121607 O\n0.420344 0.229553 0.984795 O\n0.788611 0.734162 0.320812 O\n0.811353 0.425165 0.196299 O\n0.714397 0.405234 0.515141 O\n0.764448 0.086567 0.378359 O\n0.676059 0.549829 0.854296 O\n0.554894 0.109627 0.179207 O\n",
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{
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"structure_string": "Na1 Gd1 Cu2 F8\n1.0\n-2.740327 2.740327 5.206366\n2.740327 -2.740327 5.206366\n2.740327 2.740327 -5.206366\nNa Gd Cu F\n1 1 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Gd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.434767 0.290952 0.479988 F\n0.810964 0.954779 0.520012 F\n0.290952 0.810964 0.856185 F\n0.189036 0.709048 0.143815 F\n0.954779 0.434767 0.143815 F\n0.565233 0.045221 0.856185 F\n0.045221 0.189036 0.479988 F\n0.709048 0.565233 0.520012 F\n",
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{
"id": "mp-1225930",
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"structure_string": "Cs2 Al2 Ni2 F12\n1.0\n-3.574382 3.668217 5.111581\n3.574382 -3.668217 5.111581\n3.574382 3.668217 -5.111581\nCs Al Ni F\n2 2 2 12\ndirect\n0.624531 0.874531 0.750000 Cs\n0.375469 0.125469 0.250000 Cs\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.049606 0.799606 0.250000 F\n0.669303 0.419303 0.250000 F\n0.056640 0.835753 0.634386 F\n0.701367 0.422254 0.865614 F\n0.701367 0.835753 0.279113 F\n0.056640 0.422254 0.220887 F\n0.950394 0.200394 0.750000 F\n0.330697 0.580697 0.750000 F\n0.943360 0.164247 0.365614 F\n0.298633 0.577746 0.134386 F\n0.298633 0.164247 0.720887 F\n0.943360 0.577746 0.779113 F\n",
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