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{
"id": "mp-695469",
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"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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"density_atomic": 0.07824110858470257,
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"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,
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"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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"formula_full": "Li2 Fe3 P9 O28",
"formula_reduced": "Li2Fe3P9O28",
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{
"id": "mp-1215349",
"created_at": "2022-09-04T14:42:50.387893Z",
"structure_string": "Zr6 Ni2 O1\n1.0\n1.654817 5.424986 0.000000\n-1.654817 5.424986 0.000000\n0.000000 0.196591 9.008132\nZr Ni O\n6 2 1\ndirect\n0.634704 0.634704 0.943323 Zr\n0.365296 0.365296 0.056677 Zr\n0.633550 0.633550 0.558679 Zr\n0.366450 0.366450 0.441321 Zr\n0.071965 0.071965 0.253097 Zr\n0.928035 0.928035 0.746903 Zr\n0.762656 0.762656 0.251020 Ni\n0.237344 0.237344 0.748980 Ni\n0.000000 0.000000 0.500000 O\n",
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"elements": [
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],
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"density": 6.988931484862763,
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"formula_full": "Zr6 Ni2 O1",
"formula_reduced": "Zr6Ni2O",
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{
"id": "mp-756573",
"created_at": "2022-09-04T14:42:50.394299Z",
"structure_string": "Cu1 Te4 O12\n1.0\n5.217186 0.000000 0.000000\n0.009957 5.431437 0.000000\n0.016177 0.401695 7.532460\nCu Te O\n1 4 12\ndirect\n0.001222 0.521708 0.255294 Cu\n0.001777 0.983292 0.981965 Te\n0.498766 0.477101 0.498428 Te\n0.004111 0.975731 0.493816 Te\n0.496789 0.472866 0.981317 Te\n0.698280 0.775707 0.428476 O\n0.875605 0.978137 0.737713 O\n0.694180 0.172504 0.048350 O\n0.814363 0.291775 0.421408 O\n0.189033 0.288466 0.926638 O\n0.626528 0.475316 0.739319 O\n0.373610 0.471706 0.239195 O\n0.810242 0.663666 0.050999 O\n0.186411 0.660109 0.545224 O\n0.305966 0.781358 0.927798 O\n0.109489 0.964299 0.236920 O\n0.313627 0.164858 0.546440 O\n",
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"formula_full": "Cu1 Te4 O12",
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"energy": -97.16961503,
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},
{
"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",
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"Cr",
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],
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"density": 4.007917770877238,
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"volume": 295.65709190424445,
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"formula_full": "Li6 Cr8 O16",
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"energy": -237.31788814,
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{
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