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{
"id": "mp-1182547",
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"structure_string": "Cr2 H40 N4 O12 F10\n1.0\n8.547049 3.335799 0.098310\n-8.547049 3.335799 -0.098310\n0.090760 0.000000 12.123270\nCr H N O F\n2 40 4 12 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.666393 0.395827 0.908196 H\n0.395827 0.666393 0.591804 H\n0.333607 0.604173 0.091804 H\n0.604173 0.333607 0.408196 H\n0.534012 0.396072 0.802853 H\n0.396072 0.534012 0.697147 H\n0.465988 0.603928 0.197147 H\n0.603928 0.465988 0.302853 H\n0.911857 0.125180 0.833311 H\n0.125180 0.911857 0.666689 H\n0.088143 0.874820 0.166689 H\n0.874820 0.088143 0.333311 H\n0.819526 0.567548 0.789870 H\n0.567548 0.819526 0.710130 H\n0.180474 0.432452 0.210130 H\n0.432452 0.180474 0.289870 H\n0.769910 0.223804 0.442294 H\n0.223804 0.769910 0.057706 H\n0.230090 0.776196 0.557706 H\n0.776196 0.230090 0.942294 H\n0.744603 0.649777 0.589356 H\n0.649777 0.744603 0.910644 H\n0.255397 0.350223 0.410644 H\n0.350223 0.255397 0.089356 H\n0.424983 0.206094 0.579721 H\n0.206094 0.424983 0.920279 H\n0.575017 0.793906 0.420279 H\n0.793906 0.575017 0.079721 H\n0.913362 0.124979 0.640815 H\n0.124979 0.913362 0.859185 H\n0.086638 0.875021 0.359185 H\n0.875021 0.086638 0.140815 H\n0.236816 0.161322 0.667707 H\n0.161322 0.236816 0.832293 H\n0.763184 0.838678 0.332293 H\n0.838678 0.763184 0.167707 H\n0.752430 0.254737 0.494461 H\n0.254737 0.752430 0.005539 H\n0.247570 0.745263 0.505539 H\n0.745263 0.247570 0.994461 H\n0.674079 0.452327 0.833475 N\n0.452327 0.674079 0.666525 N\n0.325921 0.547673 0.166525 N\n0.547673 0.325921 0.333475 N\n0.012681 0.182800 0.575982 O\n0.182800 0.012681 0.924018 O\n0.987319 0.817200 0.424018 O\n0.817200 0.987319 0.075982 O\n0.199843 0.053794 0.611524 O\n0.053794 0.199843 0.888476 O\n0.800157 0.946206 0.388476 O\n0.946206 0.800157 0.111524 O\n0.764674 0.770565 0.584209 O\n0.770565 0.764674 0.915791 O\n0.235326 0.229435 0.415791 O\n0.229435 0.235326 0.084209 O\n0.585697 0.333313 0.567227 F\n0.333313 0.585697 0.932773 F\n0.414303 0.666687 0.432773 F\n0.666687 0.414303 0.067227 F\n0.053486 0.778525 0.738477 F\n0.778525 0.053486 0.761523 F\n0.946514 0.221475 0.261523 F\n0.221475 0.946514 0.238477 F\n0.329254 0.329254 0.750000 F\n0.670746 0.670746 0.250000 F\n",
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"formula_full": "Cr2 H40 N4 O12 F10",
"formula_reduced": "CrH20N2O6F5",
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"spacegroup": 15
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{
"id": "mp-24480",
"created_at": "2022-09-04T14:48:25.433801Z",
"structure_string": "Cr2 H34 N8 Cl4 O6\n1.0\n6.836277 0.000000 0.000000\n-2.142672 7.635915 0.000000\n-2.904432 -1.304056 9.951312\nCr H N Cl O\n2 34 8 4 6\ndirect\n0.988955 0.992345 0.850391 Cr\n0.011045 0.007655 0.149609 Cr\n0.539721 0.328055 0.592711 H\n0.460279 0.671945 0.407289 H\n0.744554 0.390147 0.548077 H\n0.255446 0.609853 0.451923 H\n0.606080 0.327684 0.158707 H\n0.393920 0.672316 0.841293 H\n0.672250 0.427614 0.306589 H\n0.327750 0.572386 0.693411 H\n0.255964 0.886671 0.734218 H\n0.744036 0.113329 0.265782 H\n0.191239 0.057699 0.663843 H\n0.808761 0.942301 0.336157 H\n0.362861 0.091621 0.814848 H\n0.637139 0.908379 0.185152 H\n0.711714 0.083305 0.642493 H\n0.288286 0.916695 0.357507 H\n0.761592 0.900245 0.592051 H\n0.238408 0.099755 0.407949 H\n0.604098 0.886211 0.687281 H\n0.395902 0.113789 0.312719 H\n0.267827 0.913362 0.040005 H\n0.732173 0.086638 0.959995 H\n0.110505 0.331105 0.279296 H\n0.889495 0.668895 0.720704 H\n0.243375 0.345099 0.169435 H\n0.756625 0.654901 0.830565 H\n0.985956 0.335094 0.119192 H\n0.014044 0.664906 0.880808 H\n0.922696 0.700478 0.242470 H\n0.077304 0.299522 0.757530 H\n0.786611 0.662799 0.081497 H\n0.213389 0.337201 0.918503 H\n0.045830 0.681291 0.129047 H\n0.954170 0.318709 0.870953 H\n0.224097 0.004041 0.752301 N\n0.775903 0.995959 0.247699 N\n0.739188 0.966504 0.671396 N\n0.260812 0.033496 0.328604 N\n0.068789 0.269295 0.851038 N\n0.931211 0.730705 0.148962 N\n0.902288 0.712706 0.817657 N\n0.097712 0.287294 0.182343 N\n0.808908 0.674205 0.452794 Cl\n0.191092 0.325795 0.547206 Cl\n0.651739 0.330051 0.957667 Cl\n0.348261 0.669949 0.042333 Cl\n0.680673 0.310404 0.604131 O\n0.319327 0.689596 0.395869 O\n0.604296 0.310615 0.251733 O\n0.395704 0.689385 0.748267 O\n0.800045 0.990195 0.967695 O\n0.199955 0.009805 0.032305 O\n",
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"elements": [
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"volume_molar": 5.793196001974584,
"formula_full": "Cr2 H34 N8 Cl4 O6",
"formula_reduced": "CrH17N4Cl2O3",
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"spacegroup": 2
},
{
"id": "mp-1226479",
"created_at": "2022-09-04T14:42:22.339321Z",
"structure_string": "Cr2 H30 N12 Cl4 O2\n1.0\n5.180856 4.741572 0.000000\n-5.191403 4.753236 0.000000\n0.000000 0.000000 10.682454\nCr H N Cl O\n2 30 12 4 2\ndirect\n0.797721 0.797850 0.750000 Cr\n0.202279 0.202150 0.250000 Cr\n0.923917 0.444206 0.750000 H\n0.556350 0.072029 0.250000 H\n0.076083 0.555794 0.250000 H\n0.443650 0.927971 0.750000 H\n0.687470 0.689482 0.516197 H\n0.312530 0.310518 0.483803 H\n0.687470 0.689482 0.983803 H\n0.312530 0.310518 0.016197 H\n0.075021 0.595091 0.672157 H\n0.402886 0.923414 0.327654 H\n0.075021 0.595091 0.827843 H\n0.402886 0.923414 0.172346 H\n0.924979 0.404909 0.327843 H\n0.597114 0.076586 0.672346 H\n0.924979 0.404909 0.172157 H\n0.597114 0.076586 0.827654 H\n0.919186 0.759819 0.516729 H\n0.240060 0.080113 0.482813 H\n0.919186 0.759819 0.983271 H\n0.240060 0.080113 0.017187 H\n0.080814 0.240181 0.483271 H\n0.759940 0.919887 0.517187 H\n0.080814 0.240181 0.016729 H\n0.759940 0.919887 0.982813 H\n0.584829 0.482433 0.672361 H\n0.584829 0.482433 0.827639 H\n0.415171 0.517567 0.327639 H\n0.415171 0.517567 0.172361 H\n0.441879 0.614801 0.750000 H\n0.558121 0.385199 0.250000 H\n0.788474 0.789018 0.551665 N\n0.211526 0.210982 0.448335 N\n0.788474 0.789018 0.948335 N\n0.211526 0.210982 0.051665 N\n0.988015 0.988035 0.750000 N\n0.011985 0.011965 0.250000 N\n0.988344 0.580381 0.750000 N\n0.418889 0.010385 0.250000 N\n0.011656 0.419619 0.250000 N\n0.581111 0.989615 0.750000 N\n0.575565 0.567981 0.750000 N\n0.424435 0.432019 0.250000 N\n0.283721 0.715336 0.497627 Cl\n0.283721 0.715336 0.002373 Cl\n0.716279 0.284664 0.502373 Cl\n0.716279 0.284664 0.997627 Cl\n0.116494 0.115570 0.750000 O\n0.883506 0.884430 0.250000 O\n",
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"formula_full": "Cr2 H30 N12 Cl4 O2",
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{
"id": "mp-24040",
"created_at": "2022-09-04T14:40:00.900625Z",
"structure_string": "Cr2 H2 O4\n1.0\n3.040764 0.000000 0.000000\n0.000000 4.369615 0.000000\n0.000000 0.000000 4.948543\nCr H O\n2 2 4\ndirect\n0.500001 0.263404 0.484532 Cr\n0.000000 0.736597 0.984533 Cr\n0.500001 0.209115 0.968218 H\n0.000000 0.790885 0.468217 H\n0.000000 0.514406 0.628565 O\n0.500001 0.485594 0.128563 O\n0.500001 0.012543 0.841585 O\n0.000000 0.987457 0.341586 O\n",
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"formula_full": "Cr2 H2 O4",
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{
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"structure_string": "Cr2 H2 C14 N2 O10 F4\n1.0\n7.002659 0.000000 0.000000\n-1.393769 8.651066 0.000000\n-3.420569 -1.063166 9.484059\nCr H C N O F\n2 2 14 2 10 4\ndirect\n0.391488 0.821151 0.221797 Cr\n0.608512 0.178849 0.778203 Cr\n0.914942 0.304632 0.325966 H\n0.085058 0.695368 0.674034 H\n0.248065 0.612441 0.191179 C\n0.751935 0.387559 0.808821 C\n0.573986 0.762686 0.131634 C\n0.426014 0.237314 0.868366 C\n0.572223 0.773713 0.397243 C\n0.427777 0.226287 0.602757 C\n0.202886 0.872767 0.308529 C\n0.797114 0.127233 0.691471 C\n0.210068 0.857755 0.042196 C\n0.789932 0.142245 0.957804 C\n0.538376 0.037425 0.261544 C\n0.461624 0.962575 0.738456 C\n0.757760 0.314165 0.320420 C\n0.242240 0.685835 0.679580 C\n0.624620 0.169185 0.287526 N\n0.375380 0.830815 0.712474 N\n0.158304 0.486094 0.176585 O\n0.841696 0.513906 0.823415 O\n0.683028 0.726974 0.076385 O\n0.316972 0.273026 0.923615 O\n0.681066 0.741740 0.502387 O\n0.318934 0.258260 0.497613 O\n0.085832 0.899849 0.360479 O\n0.914168 0.100151 0.639521 O\n0.101568 0.876837 0.931638 O\n0.898432 0.123163 0.068362 O\n0.766546 0.383045 0.448174 F\n0.233454 0.616955 0.551826 F\n0.680506 0.410434 0.220246 F\n0.319494 0.589566 0.779754 F\n",
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"formula_reduced": "CrHC7NO5F2",
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{
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"structure_string": "Cr2 H28 N8 Cl6 O2\n1.0\n10.751809 0.000000 0.000000\n0.000000 6.834696 0.000000\n0.000000 0.970745 6.789284\nCr H N Cl O\n2 28 8 6 2\ndirect\n0.250000 0.774332 0.163701 Cr\n0.750000 0.225668 0.836299 Cr\n0.021889 0.908642 0.208926 H\n0.521889 0.091358 0.791074 H\n0.978111 0.091358 0.791074 H\n0.478111 0.908642 0.208926 H\n0.016936 0.763898 0.035720 H\n0.516936 0.236102 0.964280 H\n0.983064 0.236102 0.964280 H\n0.483064 0.763898 0.035720 H\n0.019015 0.665749 0.271013 H\n0.519015 0.334251 0.728987 H\n0.980985 0.334251 0.728987 H\n0.480985 0.665749 0.271013 H\n0.327237 0.618625 0.848862 H\n0.827237 0.381375 0.151138 H\n0.672763 0.381375 0.151138 H\n0.172763 0.618625 0.848862 H\n0.250000 0.442426 0.989876 H\n0.750000 0.557574 0.010124 H\n0.327245 0.016250 0.412750 H\n0.827245 0.983750 0.587250 H\n0.672755 0.983750 0.587250 H\n0.172755 0.016250 0.412750 H\n0.250000 0.821394 0.524535 H\n0.750000 0.178606 0.475465 H\n0.325219 0.442086 0.371428 H\n0.825219 0.557914 0.628572 H\n0.674781 0.557914 0.628572 H\n0.174781 0.442086 0.371428 H\n0.054440 0.778088 0.171028 N\n0.554440 0.221912 0.828972 N\n0.945560 0.221912 0.828972 N\n0.445560 0.778088 0.171028 N\n0.250000 0.590940 0.937695 N\n0.750000 0.409060 0.062305 N\n0.250000 0.929345 0.404930 N\n0.750000 0.070655 0.595070 N\n0.250000 0.055518 0.930033 Cl\n0.750000 0.944482 0.069967 Cl\n0.979837 0.717246 0.685389 Cl\n0.479837 0.282754 0.314611 Cl\n0.020163 0.282754 0.314611 Cl\n0.520163 0.717246 0.685389 Cl\n0.250000 0.528462 0.376914 O\n0.750000 0.471538 0.623086 O\n",
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"formula_full": "Cr2 H28 N8 Cl6 O2",
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{
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