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{
"id": "mp-720810",
"created_at": "2022-09-04T14:40:02.519180Z",
"structure_string": "K30 H18 S24 N12 O90\n1.0\n-12.020186 0.000000 0.000000\n-3.977782 -13.597192 0.000000\n-3.649595 -0.043776 15.904566\nK H S N O\n30 18 24 12 90\ndirect\n0.595199 0.917520 0.158502 K\n0.404801 0.082480 0.841498 K\n0.780383 0.743661 0.485781 K\n0.219617 0.256339 0.514219 K\n0.929141 0.574222 0.827601 K\n0.070859 0.425778 0.172399 K\n0.864501 0.062845 0.074716 K\n0.135499 0.937155 0.925284 K\n0.030894 0.883008 0.419966 K\n0.969106 0.116992 0.580034 K\n0.182737 0.712004 0.754644 K\n0.817263 0.287996 0.245356 K\n0.352958 0.537668 0.091515 K\n0.647042 0.462332 0.908485 K\n0.520221 0.376058 0.415263 K\n0.479779 0.623942 0.584737 K\n0.696294 0.221020 0.739547 K\n0.303706 0.778980 0.260453 K\n0.012792 0.700389 0.063188 K\n0.987208 0.299611 0.936812 K\n0.171554 0.528281 0.399576 K\n0.828446 0.471719 0.600424 K\n0.275072 0.353538 0.744544 K\n0.724928 0.646462 0.255456 K\n0.431918 0.193395 0.074357 K\n0.568082 0.806605 0.925643 K\n0.585798 0.037633 0.396979 K\n0.414202 0.962367 0.603021 K\n0.842470 0.871092 0.727210 K\n0.157530 0.128908 0.272790 K\n0.916473 0.082423 0.830137 H\n0.083527 0.917577 0.169863 H\n0.752091 0.258275 0.493927 H\n0.247909 0.741725 0.506073 H\n0.579674 0.419109 0.163125 H\n0.420326 0.580891 0.836875 H\n0.731725 0.226197 0.956481 H\n0.268275 0.773803 0.043519 H\n0.909402 0.048335 0.292339 H\n0.090598 0.951665 0.707661 H\n0.579756 0.387769 0.629047 H\n0.420244 0.612231 0.370953 H\n0.719236 0.287365 0.036855 H\n0.280764 0.712635 0.963145 H\n0.882177 0.109571 0.374737 H\n0.117823 0.890429 0.625263 H\n0.559146 0.449539 0.711095 H\n0.440854 0.550461 0.288905 H\n0.825024 0.498173 0.064881 S\n0.174976 0.501827 0.935119 S\n0.991448 0.325432 0.400548 S\n0.008552 0.674568 0.599452 S\n0.158679 0.125545 0.735642 S\n0.841321 0.874455 0.264358 S\n0.326259 0.959873 0.070406 S\n0.673741 0.040127 0.929594 S\n0.497426 0.804784 0.402248 S\n0.502574 0.195216 0.597752 S\n0.663744 0.668050 0.731141 S\n0.336256 0.331950 0.268859 S\n0.577935 0.638199 0.096002 S\n0.422065 0.361801 0.903998 S\n0.753018 0.476104 0.415805 S\n0.246982 0.523896 0.584195 S\n0.953471 0.303386 0.739273 S\n0.046529 0.696614 0.260727 S\n0.117400 0.135275 0.076428 S\n0.882600 0.864725 0.923572 S\n0.268024 0.961196 0.435091 S\n0.731976 0.038804 0.564909 S\n0.412238 0.798539 0.768960 S\n0.587762 0.201461 0.231040 S\n0.674994 0.523174 0.117582 N\n0.325006 0.476826 0.882418 N\n0.839100 0.360558 0.446711 N\n0.160900 0.639442 0.553289 N\n0.007738 0.183488 0.778763 N\n0.992262 0.816512 0.221237 N\n0.175545 0.016773 0.116541 N\n0.824455 0.983227 0.883459 N\n0.347033 0.840349 0.455960 N\n0.652967 0.159651 0.544040 N\n0.515646 0.686338 0.788043 N\n0.484354 0.313662 0.211957 N\n0.626170 0.449853 0.097110 O\n0.373830 0.550147 0.902890 O\n0.786042 0.289170 0.427992 O\n0.213958 0.710830 0.572008 O\n0.938302 0.124402 0.761617 O\n0.061698 0.875598 0.238383 O\n0.104391 0.957445 0.102920 O\n0.895609 0.042555 0.897080 O\n0.285031 0.777575 0.434737 O\n0.714969 0.222425 0.565263 O\n0.469900 0.610319 0.769363 O\n0.530100 0.389681 0.230637 O\n0.878864 0.400195 0.096439 O\n0.121136 0.599805 0.903561 O\n0.034871 0.227127 0.435640 O\n0.965129 0.772873 0.564360 O\n0.176576 0.025726 0.770994 O\n0.823424 0.974274 0.229006 O\n0.344516 0.858279 0.101298 O\n0.655484 0.141721 0.898702 O\n0.532793 0.697699 0.414897 O\n0.467207 0.302301 0.585103 O\n0.724125 0.570908 0.760921 O\n0.275875 0.429092 0.239079 O\n0.867115 0.574932 0.093802 O\n0.132885 0.425068 0.906198 O\n0.037380 0.398899 0.429930 O\n0.962620 0.601101 0.570070 O\n0.222671 0.183306 0.768524 O\n0.777329 0.816694 0.231476 O\n0.391442 0.014615 0.105531 O\n0.608558 0.985385 0.894469 O\n0.554713 0.856231 0.448431 O\n0.445287 0.143769 0.551569 O\n0.700734 0.747711 0.760151 O\n0.299266 0.252289 0.239849 O\n0.832838 0.498369 0.973425 O\n0.167162 0.501631 0.026575 O\n0.005975 0.322610 0.308373 O\n0.994025 0.677390 0.691627 O\n0.179595 0.124448 0.643410 O\n0.820405 0.875552 0.356590 O\n0.344594 0.964671 0.978030 O\n0.655406 0.035329 0.021970 O\n0.507995 0.831962 0.312787 O\n0.492005 0.168038 0.687213 O\n0.667626 0.669631 0.640286 O\n0.332374 0.330369 0.359714 O\n0.472877 0.637936 0.161955 O\n0.527123 0.362064 0.838045 O\n0.640275 0.484166 0.475135 O\n0.359725 0.515834 0.524865 O\n0.830940 0.332951 0.787413 O\n0.169060 0.667049 0.212587 O\n0.000855 0.167810 0.132807 O\n0.999145 0.832190 0.867193 O\n0.159179 0.974241 0.500718 O\n0.840821 0.025759 0.499282 O\n0.310405 0.794442 0.836908 O\n0.689595 0.205558 0.163092 O\n0.633924 0.714620 0.107024 O\n0.366076 0.285380 0.892976 O\n0.813068 0.548766 0.428932 O\n0.186932 0.451234 0.571068 O\n0.027482 0.360703 0.760828 O\n0.972518 0.639297 0.239172 O\n0.198780 0.191662 0.085772 O\n0.801220 0.808338 0.914228 O\n0.341480 0.024648 0.445156 O\n0.658520 0.975352 0.554844 O\n0.463954 0.878554 0.777560 O\n0.536046 0.121446 0.222440 O\n0.557231 0.634598 0.010774 O\n0.442769 0.365402 0.989226 O\n0.745013 0.467751 0.327966 O\n0.254987 0.532249 0.672034 O\n0.961922 0.296352 0.648501 O\n0.038078 0.703648 0.351499 O\n0.109358 0.124247 0.989071 O\n0.890642 0.875753 0.010929 O\n0.244126 0.962626 0.350305 O\n0.755874 0.037374 0.649695 O\n0.387366 0.793899 0.685167 O\n0.612634 0.206101 0.314833 O\n0.231042 0.732762 0.018855 O\n0.768958 0.267238 0.981145 O\n0.936162 0.094804 0.320112 O\n0.063838 0.905196 0.679888 O\n0.614149 0.427477 0.658048 O\n0.385851 0.572523 0.341952 O\n",
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"elements": [
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"density": 2.2796819427951434,
"density_atomic": 0.06693711766371602,
"volume": 2599.4546235790276,
"volume_molar": 8.996713587600986,
"formula_full": "K30 H18 S24 N12 O90",
"formula_reduced": "K5H3S4N2O15",
"formula_anonymous": "A2B3C4D5E15",
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"updated_at": "2021-11-28T01:34:45.976000Z",
"spacegroup": 2
},
{
"id": "mp-1377373",
"created_at": "2022-09-04T14:40:02.570590Z",
"structure_string": "Ca4 Ta2 Co2 O12\n1.0\n7.722277 0.000000 0.000000\n0.000000 5.478166 0.000000\n0.000000 0.058130 5.657987\nCa Ta Co O\n4 2 2 12\ndirect\n0.750000 0.981792 0.044694 Ca\n0.750000 0.512329 0.568734 Ca\n0.250000 0.487671 0.431266 Ca\n0.250000 0.018208 0.955306 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.451230 0.197371 0.211337 O\n0.544407 0.709913 0.302346 O\n0.548770 0.802629 0.788663 O\n0.044407 0.290087 0.697654 O\n0.250000 0.904989 0.529593 O\n0.455593 0.290087 0.697654 O\n0.955593 0.709913 0.302346 O\n0.048770 0.197371 0.211337 O\n0.750000 0.421530 0.984734 O\n0.951230 0.802629 0.788663 O\n0.250000 0.578470 0.015266 O\n0.750000 0.095011 0.470407 O\n",
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"formula_full": "Ca4 Ta2 Co2 O12",
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},
{
"id": "mp-1214920",
"created_at": "2022-09-04T14:40:02.609940Z",
"structure_string": "As4 Pb2 O16\n1.0\n5.307733 0.186948 -2.087512\n-1.678519 8.238687 -3.481909\n-0.251332 -1.305022 8.579596\nAs Pb O\n4 2 16\ndirect\n0.578412 0.801467 0.222098 As\n0.421588 0.198533 0.777902 As\n0.142788 0.276303 0.288900 As\n0.857212 0.723697 0.711100 As\n0.191226 0.725923 0.419858 Pb\n0.808774 0.274077 0.580142 Pb\n0.015435 0.195880 0.384764 O\n0.984564 0.804120 0.615236 O\n0.470767 0.299798 0.357602 O\n0.529233 0.700202 0.642398 O\n0.022033 0.438510 0.266308 O\n0.977967 0.561490 0.733692 O\n0.570144 0.172296 0.973688 O\n0.429856 0.827704 0.026312 O\n0.176874 0.302510 0.813880 O\n0.823126 0.697490 0.186120 O\n0.001398 0.077311 0.004318 O\n0.998602 0.922689 0.995682 O\n0.296010 0.002771 0.544368 O\n0.703990 0.997229 0.455632 O\n0.364255 0.661707 0.217624 O\n0.635745 0.338293 0.782376 O\n",
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{
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"structure_string": "Fe4 C18 O18\n1.0\n3.223581 -5.583406 0.000000\n3.223581 5.583406 0.000000\n0.000000 0.000000 16.136695\nFe C O\n4 18 18\ndirect\n0.666667 0.333333 0.828272 Fe\n0.333333 0.666667 0.328272 Fe\n0.333333 0.666667 0.171728 Fe\n0.666667 0.333333 0.671728 Fe\n0.661989 0.573262 0.886047 C\n0.661989 0.573262 0.613953 C\n0.338011 0.426738 0.386047 C\n0.911274 0.338011 0.613953 C\n0.088726 0.661989 0.113953 C\n0.088726 0.661989 0.386047 C\n0.331947 0.907708 0.250000 C\n0.575761 0.668053 0.250000 C\n0.668053 0.092292 0.750000 C\n0.573262 0.911274 0.386047 C\n0.573262 0.911274 0.113953 C\n0.907708 0.575761 0.750000 C\n0.911274 0.338011 0.886047 C\n0.338011 0.426738 0.113953 C\n0.426738 0.088726 0.613953 C\n0.426738 0.088726 0.886047 C\n0.092292 0.424239 0.250000 C\n0.424239 0.331947 0.750000 C\n0.344123 0.280258 0.074295 O\n0.240721 0.331028 0.750000 O\n0.063866 0.344123 0.574295 O\n0.090307 0.759279 0.750000 O\n0.909693 0.240721 0.250000 O\n0.936134 0.655877 0.074295 O\n0.655877 0.719742 0.925705 O\n0.719742 0.063866 0.425705 O\n0.280258 0.936134 0.574295 O\n0.344123 0.280258 0.425705 O\n0.668972 0.909693 0.750000 O\n0.280258 0.936134 0.925705 O\n0.655877 0.719742 0.574295 O\n0.936134 0.655877 0.425705 O\n0.719742 0.063866 0.074295 O\n0.063866 0.344123 0.925705 O\n0.331028 0.090307 0.250000 O\n0.759279 0.668972 0.250000 O\n",
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"formula_full": "Fe4 C18 O18",
"formula_reduced": "Fe2(CO)9",
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"energy": -314.59577228,
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"spacegroup": 176
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{
"id": "mp-1203752",
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"structure_string": "Tb4 Fe20 P12\n1.0\n0.000000 3.657744 0.000000\n0.000000 0.000000 10.323555\n11.829383 0.000000 0.000000\nTb Fe P\n4 20 12\ndirect\n0.250000 0.581359 0.704300 Tb\n0.250000 0.918641 0.204300 Tb\n0.750000 0.418641 0.295700 Tb\n0.750000 0.081359 0.795700 Tb\n0.250000 0.706036 0.987912 Fe\n0.250000 0.793964 0.487912 Fe\n0.750000 0.293964 0.012088 Fe\n0.750000 0.206036 0.512088 Fe\n0.250000 0.404863 0.490264 Fe\n0.250000 0.095137 0.990264 Fe\n0.750000 0.595137 0.509736 Fe\n0.750000 0.904863 0.009736 Fe\n0.250000 0.219282 0.176095 Fe\n0.250000 0.280718 0.676095 Fe\n0.750000 0.780718 0.823905 Fe\n0.750000 0.719282 0.323905 Fe\n0.250000 0.877164 0.700172 Fe\n0.250000 0.622836 0.200172 Fe\n0.750000 0.122836 0.299828 Fe\n0.750000 0.377164 0.799828 Fe\n0.250000 0.463820 0.933219 Fe\n0.250000 0.036180 0.433219 Fe\n0.750000 0.536180 0.066781 Fe\n0.750000 0.963820 0.566781 Fe\n0.250000 0.420862 0.112631 P\n0.250000 0.079138 0.612631 P\n0.750000 0.579138 0.887369 P\n0.750000 0.920862 0.387369 P\n0.250000 0.267062 0.871362 P\n0.250000 0.232938 0.371362 P\n0.750000 0.732938 0.128638 P\n0.750000 0.767062 0.628638 P\n0.250000 0.602230 0.395937 P\n0.250000 0.897770 0.895937 P\n0.750000 0.397770 0.604063 P\n0.750000 0.102230 0.104063 P\n",
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"formula_full": "Tb4 Fe20 P12",
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{
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