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{
"id": "mp-695469",
"created_at": "2022-09-04T14:42:50.560569Z",
"structure_string": "Li3 Cr13 Ni3 S24 O96\n1.0\n8.298582 0.000000 0.000000\n4.141615 7.808748 0.000000\n4.049171 0.930753 27.415395\nLi Cr Ni S O\n3 13 3 24 96\ndirect\n0.876965 0.687130 0.308400 Li\n0.127556 0.937342 0.559363 Li\n0.377263 0.187162 0.809490 Li\n0.187531 0.585640 0.037164 Cr\n0.444445 0.020770 0.088958 Cr\n0.695728 0.270732 0.338629 Cr\n0.807194 0.229906 0.160007 Cr\n0.685282 0.087191 0.537809 Cr\n0.065202 0.665015 0.210035 Cr\n0.057122 0.478041 0.411382 Cr\n0.934246 0.337429 0.787779 Cr\n0.312375 0.916175 0.460151 Cr\n0.308794 0.726814 0.661631 Cr\n0.562407 0.167746 0.710663 Cr\n0.557694 0.975423 0.911797 Cr\n0.810240 0.417073 0.962388 Cr\n0.433394 0.838877 0.286905 Ni\n0.946403 0.517268 0.589829 Ni\n0.196553 0.767622 0.839919 Ni\n0.863459 0.864038 0.115213 S\n0.227386 0.936926 0.186842 S\n0.472315 0.758405 0.010467 S\n0.774100 0.492034 0.239332 S\n0.021887 0.314876 0.062838 S\n0.114172 0.115016 0.365343 S\n0.387632 0.386105 0.134022 S\n0.479589 0.185353 0.436768 S\n0.719497 0.012575 0.259344 S\n0.026028 0.740715 0.489600 S\n0.272971 0.565613 0.312665 S\n0.363854 0.362577 0.615005 S\n0.637882 0.634448 0.384925 S\n0.731369 0.434417 0.687218 S\n0.967811 0.261122 0.510580 S\n0.275931 0.990792 0.739674 S\n0.522941 0.813959 0.562281 S\n0.614116 0.611855 0.865282 S\n0.887103 0.883588 0.635635 S\n0.981113 0.683677 0.937299 S\n0.217337 0.511395 0.760599 S\n0.527424 0.241317 0.989750 S\n0.772881 0.063730 0.812457 S\n0.136192 0.134225 0.885787 S\n0.429304 0.206985 0.127995 O\n0.539030 0.106241 0.027084 O\n0.034745 0.786712 0.081749 O\n0.182835 0.154129 0.075197 O\n0.880557 0.767128 0.163138 O\n0.711582 0.859680 0.094587 O\n0.392386 0.920400 0.154081 O\n0.247631 0.946334 0.237655 O\n0.437568 0.825411 0.059759 O\n0.917314 0.544619 0.247596 O\n0.590377 0.637572 0.242788 O\n0.045145 0.467390 0.070802 O\n0.205825 0.782675 0.178090 O\n0.659687 0.610391 0.006795 O\n0.678624 0.456019 0.378655 O\n0.330197 0.708876 0.003728 O\n0.819606 0.422006 0.190204 O\n0.790938 0.355107 0.276958 O\n0.996329 0.306484 0.011776 O\n0.856836 0.330719 0.095393 O\n0.283881 0.040103 0.332615 O\n0.430305 0.402964 0.325746 O\n0.538727 0.389924 0.155453 O\n0.369164 0.483536 0.086594 O\n0.128219 0.018997 0.413563 O\n0.960953 0.110625 0.344921 O\n0.066207 0.096325 0.173332 O\n0.216099 0.462217 0.168036 O\n0.643818 0.169843 0.404317 O\n0.502146 0.194007 0.488184 O\n0.716623 0.145077 0.222750 O\n0.688944 0.075673 0.309316 O\n0.166650 0.797509 0.497077 O\n0.820170 0.043268 0.121899 O\n0.839537 0.891465 0.493202 O\n0.292058 0.715799 0.321829 O\n0.456543 0.032674 0.428691 O\n0.909071 0.856934 0.257402 O\n0.928726 0.708338 0.629002 O\n0.581745 0.961175 0.252714 O\n0.064231 0.678157 0.439455 O\n0.041229 0.606951 0.526199 O\n0.245017 0.555977 0.261727 O\n0.101399 0.578640 0.344386 O\n0.539279 0.286198 0.582010 O\n0.677403 0.655321 0.575254 O\n0.790189 0.638007 0.406398 O\n0.626879 0.730159 0.337201 O\n0.381654 0.267535 0.663206 O\n0.217121 0.355422 0.593960 O\n0.317747 0.345929 0.424701 O\n0.465841 0.712555 0.417985 O\n0.895123 0.417078 0.655840 O\n0.748291 0.444205 0.739276 O\n0.962914 0.392233 0.473041 O\n0.936167 0.320688 0.559741 O\n0.416503 0.047647 0.747029 O\n0.065757 0.296407 0.372663 O\n0.089456 0.141293 0.743201 O\n0.543096 0.968159 0.570636 O\n0.705034 0.282856 0.678966 O\n0.157807 0.105749 0.507086 O\n0.178061 0.958779 0.879141 O\n0.829894 0.207187 0.502394 O\n0.314156 0.927887 0.689470 O\n0.291376 0.856587 0.776132 O\n0.492662 0.809794 0.511085 O\n0.349698 0.835105 0.594269 O\n0.789262 0.535993 0.832185 O\n0.927580 0.905072 0.825283 O\n0.039909 0.893561 0.654902 O\n0.873280 0.982382 0.586507 O\n0.631853 0.517244 0.913582 O\n0.467292 0.605150 0.844121 O\n0.568214 0.595597 0.674906 O\n0.714128 0.966172 0.667844 O\n0.144779 0.666354 0.905847 O\n0.999693 0.693707 0.989353 O\n0.212090 0.642676 0.722853 O\n0.185842 0.571373 0.809668 O\n0.669289 0.291441 0.996300 O\n0.321819 0.542904 0.621718 O\n0.339792 0.389827 0.993446 O\n0.793009 0.217853 0.820788 O\n0.953843 0.532252 0.929712 O\n0.407407 0.356508 0.757215 O\n0.079903 0.457206 0.752316 O\n0.561910 0.173941 0.940448 O\n0.742873 0.059474 0.761194 O\n0.599629 0.084947 0.844428 O\n0.289671 0.143653 0.904914 O\n0.122701 0.232432 0.836559 O\n0.818015 0.845180 0.925138 O\n0.963755 0.217159 0.918145 O\n0.459783 0.894275 0.973247 O\n0.571964 0.792465 0.871781 O\n",
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"Cr",
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"density_atomic": 0.07824110858470257,
"volume": 1776.5596949526964,
"volume_molar": 7.696901116221438,
"formula_full": "Li3 Cr13 Ni3 S24 O96",
"formula_reduced": "Li3Cr13Ni3(SO4)24",
"formula_anonymous": "A3B3C13D24E96",
"energy": -999.27153481,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:53.977000Z",
"spacegroup": 1
},
{
"id": "mp-1186069",
"created_at": "2022-09-04T14:42:50.561259Z",
"structure_string": "Na2 Mo6 Se6\n1.0\n4.411958 -7.641736 0.000000\n4.411958 7.641736 0.000000\n0.000000 0.000000 4.525872\nNa Mo Se\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n0.148137 0.191090 0.250000 Mo\n0.851863 0.808910 0.750000 Mo\n0.808910 0.957047 0.250000 Mo\n0.042953 0.851863 0.250000 Mo\n0.957047 0.148137 0.750000 Mo\n0.191090 0.042953 0.750000 Mo\n0.915183 0.295095 0.250000 Se\n0.084817 0.704905 0.750000 Se\n0.704905 0.620088 0.250000 Se\n0.379912 0.084817 0.250000 Se\n0.620088 0.915183 0.750000 Se\n0.295095 0.379912 0.750000 Se\n",
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"elements": [
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"density": 5.960161932794943,
"density_atomic": 0.04587460875869885,
"volume": 305.1797144176251,
"volume_molar": 13.127394266568142,
"formula_full": "Na2 Mo6 Se6",
"formula_reduced": "Na(MoSe)3",
"formula_anonymous": "AB3C3",
"energy": -100.33057949,
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"spacegroup": 176
},
{
"id": "mp-758205",
"created_at": "2022-09-04T14:42:50.572729Z",
"structure_string": "Li2 Fe3 P9 O28\n1.0\n7.101282 0.000000 0.000000\n-1.326189 8.939230 0.000000\n-3.058172 -3.872140 7.825294\nLi Fe P O\n2 3 9 28\ndirect\n0.700617 0.922882 0.234288 Li\n0.299383 0.077118 0.765712 Li\n0.500000 0.500000 0.000000 Fe\n0.230740 0.977575 0.237608 Fe\n0.769260 0.022425 0.762392 Fe\n0.314109 0.759336 0.461639 P\n0.784962 0.758888 0.933437 P\n0.689704 0.705609 0.423194 P\n0.140612 0.667254 0.889129 P\n0.000000 0.500000 0.500000 P\n0.310296 0.294391 0.576806 P\n0.859388 0.332746 0.110871 P\n0.685891 0.240664 0.538361 P\n0.215038 0.241112 0.066563 P\n0.422711 0.914814 0.634314 O\n0.914291 0.892018 0.120295 O\n0.262915 0.848792 0.019570 O\n0.815796 0.884109 0.556844 O\n0.749555 0.828304 0.804570 O\n0.241886 0.796684 0.308962 O\n0.635921 0.698303 0.246272 O\n0.109201 0.654812 0.706839 O\n0.581661 0.659730 0.917531 O\n0.121415 0.635761 0.445474 O\n0.473338 0.651342 0.440481 O\n0.910596 0.627002 0.884428 O\n0.224602 0.537133 0.929039 O\n0.783568 0.568420 0.453568 O\n0.775398 0.462867 0.070961 O\n0.216432 0.431580 0.546432 O\n0.526662 0.348658 0.559519 O\n0.089404 0.372998 0.115572 O\n0.418339 0.340270 0.082469 O\n0.878585 0.364239 0.554526 O\n0.364079 0.301697 0.753728 O\n0.890799 0.345188 0.293161 O\n0.250445 0.171696 0.195430 O\n0.758114 0.203316 0.691038 O\n0.737085 0.151208 0.980430 O\n0.184204 0.115891 0.443156 O\n0.577289 0.085186 0.365686 O\n0.085709 0.107982 0.879705 O\n",
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],
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"formula_full": "Li2 Fe3 P9 O28",
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"spacegroup": 2
},
{
"id": "mp-643356",
"created_at": "2022-09-04T14:42:50.583928Z",
"structure_string": "Sr4 H8 Br8 O4\n1.0\n4.336146 0.000000 0.000000\n0.000000 9.351804 0.000000\n0.000000 0.000000 11.591264\nSr H Br O\n4 8 8 4\ndirect\n0.250000 0.386996 0.688744 Sr\n0.250000 0.113004 0.188744 Sr\n0.750000 0.613004 0.311256 Sr\n0.750000 0.886996 0.811256 Sr\n0.750000 0.306061 0.878654 H\n0.750000 0.193939 0.378654 H\n0.250000 0.693939 0.121346 H\n0.250000 0.806061 0.621346 H\n0.750000 0.472598 0.877879 H\n0.750000 0.027402 0.377879 H\n0.250000 0.527402 0.122121 H\n0.250000 0.972598 0.622121 H\n0.750000 0.613185 0.600552 Br\n0.750000 0.886815 0.100552 Br\n0.250000 0.386815 0.399448 Br\n0.250000 0.113185 0.899448 Br\n0.750000 0.153831 0.615904 Br\n0.750000 0.346169 0.115904 Br\n0.250000 0.846169 0.384096 Br\n0.250000 0.653831 0.884096 Br\n0.750000 0.389126 0.826468 O\n0.750000 0.110874 0.326468 O\n0.250000 0.610874 0.173532 O\n0.250000 0.889126 0.673532 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Br-H-O-Sr",
"density": 3.7510316954558625,
"density_atomic": 0.05106004011040631,
"volume": 470.03488340598994,
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"formula_full": "Sr4 H8 Br8 O4",
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"energy": -112.11915291999998,
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"updated_at": "2021-11-28T01:35:53.040000Z",
"spacegroup": 62
},
{
"id": "mp-645504",
"created_at": "2022-09-04T14:42:50.592515Z",
"structure_string": "Yb46 Mg8 Cu14\n1.0\n5.040168 -8.729827 0.000000\n5.040168 8.729827 0.000000\n0.000000 0.000000 23.170394\nYb Mg Cu\n46 8 14\ndirect\n0.790615 0.209385 0.970334 Yb\n0.077054 0.538527 0.331794 Yb\n0.870081 0.129919 0.383801 Yb\n0.922946 0.461473 0.668206 Yb\n0.666667 0.333333 0.385348 Yb\n0.461473 0.538527 0.331794 Yb\n0.666667 0.333333 0.114652 Yb\n0.748219 0.874109 0.250000 Yb\n0.125891 0.251781 0.250000 Yb\n0.870081 0.740162 0.383801 Yb\n0.538527 0.077054 0.831794 Yb\n0.129919 0.259838 0.616199 Yb\n0.209385 0.418771 0.029666 Yb\n0.129919 0.870081 0.616199 Yb\n0.874109 0.125891 0.750000 Yb\n0.418771 0.209385 0.970334 Yb\n0.740162 0.870081 0.883801 Yb\n0.870081 0.740162 0.116199 Yb\n0.209385 0.418771 0.470334 Yb\n0.581229 0.790615 0.470334 Yb\n0.251781 0.125891 0.750000 Yb\n0.461473 0.922946 0.168206 Yb\n0.209385 0.790615 0.470334 Yb\n0.125891 0.874109 0.250000 Yb\n0.461473 0.538527 0.168206 Yb\n0.333333 0.666667 0.614652 Yb\n0.740162 0.870081 0.616199 Yb\n0.461473 0.922946 0.331794 Yb\n0.418771 0.209385 0.529666 Yb\n0.209385 0.790615 0.029666 Yb\n0.259838 0.129919 0.116199 Yb\n0.129919 0.870081 0.883801 Yb\n0.581229 0.790615 0.029666 Yb\n0.538527 0.077054 0.668206 Yb\n0.259838 0.129919 0.383801 Yb\n0.922946 0.461473 0.831794 Yb\n0.874109 0.748219 0.750000 Yb\n0.870081 0.129919 0.116199 Yb\n0.077054 0.538527 0.168206 Yb\n0.333333 0.666667 0.885348 Yb\n0.538527 0.461473 0.831794 Yb\n0.129919 0.259838 0.883801 Yb\n0.538527 0.461473 0.668206 Yb\n0.790615 0.209385 0.529666 Yb\n0.790615 0.581229 0.970334 Yb\n0.790615 0.581229 0.529666 Yb\n0.000000 0.000000 0.500000 Mg\n0.770317 0.229683 0.250000 Mg\n0.540635 0.770317 0.750000 Mg\n0.229683 0.770317 0.750000 Mg\n0.770317 0.540635 0.250000 Mg\n0.229683 0.459365 0.750000 Mg\n0.459365 0.229683 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.524659 0.475341 0.050778 Cu\n0.524659 0.475341 0.449222 Cu\n0.524659 0.049317 0.449222 Cu\n0.524659 0.049317 0.050778 Cu\n0.475341 0.524659 0.949222 Cu\n0.475341 0.950683 0.550778 Cu\n0.950683 0.475341 0.449222 Cu\n0.950683 0.475341 0.050778 Cu\n0.666667 0.333333 0.750000 Cu\n0.049317 0.524659 0.550778 Cu\n0.475341 0.950683 0.949222 Cu\n0.475341 0.524659 0.550778 Cu\n0.049317 0.524659 0.949222 Cu\n0.333333 0.666667 0.250000 Cu\n",
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"Cu"
],
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"formula_full": "Yb46 Mg8 Cu14",
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"spacegroup": 194
},
{
"id": "mp-768634",
"created_at": "2022-09-04T14:42:50.656834Z",
"structure_string": "Li6 Cr8 O16\n1.0\n-0.007973 3.089249 -5.017939\n-8.668222 -5.703612 -0.036749\n-1.708461 5.668623 0.000079\nLi Cr O\n6 8 16\ndirect\n0.001045 0.999916 0.499440 Li\n0.498987 0.500085 0.000478 Li\n0.498727 0.000260 0.501502 Li\n0.001272 0.499723 0.998454 Li\n0.498766 0.000285 0.999995 Li\n0.001199 0.499712 0.499996 Li\n0.749978 0.250006 0.750034 Cr\n0.250007 0.750003 0.249998 Cr\n0.749996 0.750033 0.250027 Cr\n0.750002 0.749977 0.750003 Cr\n0.750095 0.250011 0.249925 Cr\n0.249959 0.250002 0.749966 Cr\n0.249938 0.250005 0.249991 Cr\n0.250023 0.750018 0.749977 Cr\n0.120814 0.362175 0.120667 O\n0.622118 0.862186 0.619991 O\n0.379182 0.137830 0.379359 O\n0.877818 0.637811 0.880029 O\n0.626660 0.357555 0.103899 O\n0.127117 0.858154 0.605699 O\n0.626601 0.357543 0.626970 O\n0.127111 0.858079 0.125453 O\n0.107054 0.357179 0.625041 O\n0.603585 0.856774 0.126647 O\n0.393031 0.142800 0.874899 O\n0.896334 0.643223 0.373505 O\n0.873434 0.142419 0.873027 O\n0.372760 0.641896 0.374651 O\n0.873501 0.142431 0.395923 O\n0.372883 0.641912 0.894454 O\n",
"nsites": 30,
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],
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"formula_full": "Li6 Cr8 O16",
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