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{
"id": "mp-570472",
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"structure_string": "Cd5 I10\n1.0\n2.164545 -3.749102 0.000000\n2.164545 3.749102 0.000000\n0.000000 0.000000 37.126412\nCd I\n5 10\ndirect\n0.000000 0.000000 0.450015 Cd\n0.333333 0.666667 0.649985 Cd\n0.000000 0.000000 0.050012 Cd\n0.333333 0.666667 0.849973 Cd\n0.333333 0.666667 0.249982 Cd\n0.000000 0.000000 0.203380 I\n0.666667 0.333333 0.296590 I\n0.000000 0.000000 0.803372 I\n0.666667 0.333333 0.696590 I\n0.666667 0.333333 0.096600 I\n0.000000 0.000000 0.603407 I\n0.333333 0.666667 0.003470 I\n0.666667 0.333333 0.896540 I\n0.333333 0.666667 0.403492 I\n0.666667 0.333333 0.496592 I\n",
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{
"id": "mp-10744",
"created_at": "2022-09-04T14:44:58.673492Z",
"structure_string": "Si6 Pt4\n1.0\n1.970785 -3.413500 0.000000\n1.970785 3.413500 0.000000\n0.000000 0.000000 12.114736\nSi Pt\n6 4\ndirect\n0.333333 0.666667 0.565223 Si\n0.666667 0.333333 0.065223 Si\n0.666667 0.333333 0.434777 Si\n0.333333 0.666667 0.934777 Si\n0.000000 0.000000 0.250000 Si\n0.000000 0.000000 0.750000 Si\n0.333333 0.666667 0.362826 Pt\n0.666667 0.333333 0.862826 Pt\n0.666667 0.333333 0.637174 Pt\n0.333333 0.666667 0.137174 Pt\n",
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{
"id": "mp-1224979",
"created_at": "2022-09-04T14:44:51.980830Z",
"structure_string": "H48 C16 S8 Br4 N4 O4\n1.0\n8.047130 0.000000 0.000000\n0.000000 9.862432 0.000000\n0.000000 0.000000 12.038068\nH C S Br N O\n48 16 8 4 4 4\ndirect\n0.908454 0.579533 0.923672 H\n0.591546 0.079533 0.576328 H\n0.408454 0.420467 0.076328 H\n0.091546 0.920467 0.423672 H\n0.091546 0.420467 0.076328 H\n0.408454 0.920467 0.423672 H\n0.591546 0.579533 0.923672 H\n0.908454 0.079533 0.576328 H\n0.035323 0.450969 0.856387 H\n0.464677 0.950969 0.643613 H\n0.535323 0.549031 0.143613 H\n0.964677 0.049031 0.356387 H\n0.964677 0.549031 0.143613 H\n0.535323 0.049031 0.356387 H\n0.464677 0.450969 0.856387 H\n0.035323 0.950969 0.643613 H\n0.907955 0.032443 0.105736 H\n0.592045 0.532443 0.394264 H\n0.407955 0.967557 0.894264 H\n0.092045 0.467557 0.605736 H\n0.092045 0.967557 0.894264 H\n0.407955 0.467557 0.605736 H\n0.592045 0.032443 0.105736 H\n0.907955 0.532443 0.394264 H\n0.035040 0.161754 0.039480 H\n0.464960 0.661754 0.460520 H\n0.535040 0.838246 0.960520 H\n0.964960 0.338246 0.539480 H\n0.964960 0.838246 0.960520 H\n0.535040 0.338246 0.539480 H\n0.464960 0.161754 0.039480 H\n0.035040 0.661754 0.460520 H\n0.909129 0.201847 0.162415 H\n0.590871 0.701847 0.337585 H\n0.409129 0.798153 0.837585 H\n0.090871 0.298153 0.662415 H\n0.090871 0.798153 0.837585 H\n0.409129 0.298153 0.662415 H\n0.590871 0.201847 0.162415 H\n0.909129 0.701847 0.337585 H\n0.913934 0.570229 0.773890 H\n0.586066 0.070229 0.726110 H\n0.413934 0.429771 0.226110 H\n0.086066 0.929771 0.273890 H\n0.086066 0.429771 0.226110 H\n0.413934 0.929771 0.273890 H\n0.586066 0.570229 0.773890 H\n0.913934 0.070229 0.726110 H\n0.920156 0.141223 0.086170 C\n0.579844 0.641223 0.413830 C\n0.420156 0.858777 0.913830 C\n0.079844 0.358777 0.586170 C\n0.079844 0.858777 0.913830 C\n0.420156 0.358777 0.586170 C\n0.579844 0.141223 0.086170 C\n0.920156 0.641223 0.413830 C\n0.921072 0.512252 0.851621 C\n0.578928 0.012252 0.648379 C\n0.421072 0.487748 0.148379 C\n0.078928 0.987748 0.351621 C\n0.078928 0.487748 0.148379 C\n0.421072 0.987748 0.351621 C\n0.578928 0.512252 0.851621 C\n0.921072 0.012252 0.648379 C\n0.750000 0.175417 0.994635 S\n0.750000 0.675417 0.505365 S\n0.250000 0.824583 0.005365 S\n0.250000 0.324583 0.494635 S\n0.750000 0.399335 0.856815 S\n0.750000 0.899335 0.643185 S\n0.250000 0.600665 0.143185 S\n0.250000 0.100665 0.356815 S\n0.250000 0.227541 0.871599 Br\n0.250000 0.727541 0.628401 Br\n0.750000 0.772459 0.128401 Br\n0.750000 0.272459 0.371599 Br\n0.750000 0.340489 0.979640 N\n0.750000 0.840489 0.520360 N\n0.250000 0.659511 0.020360 N\n0.250000 0.159511 0.479640 N\n0.750000 0.306110 0.763181 O\n0.750000 0.806110 0.736819 O\n0.250000 0.693890 0.236819 O\n0.250000 0.193890 0.263181 O\n",
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"density_atomic": 0.08792197895856296,
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"formula_full": "H48 C16 S8 Br4 N4 O4",
"formula_reduced": "H12C4S2BrNO",
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"energy": -423.45176948,
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"spacegroup": 62
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{
"id": "mp-8610",
"created_at": "2022-09-04T14:44:52.022702Z",
"structure_string": "Li8 Pt1 O6\n1.0\n5.296394 -2.743757 0.000000\n5.296394 2.743757 0.000000\n3.875011 0.000000 4.534785\nLi Pt O\n8 1 6\ndirect\n0.342724 0.342724 0.342724 Li\n0.901328 0.514256 0.232909 Li\n0.514256 0.232909 0.901328 Li\n0.232909 0.901328 0.514256 Li\n0.098672 0.485744 0.767091 Li\n0.485744 0.767091 0.098672 Li\n0.657276 0.657276 0.657276 Li\n0.767091 0.098672 0.485744 Li\n0.000000 0.000000 0.000000 Pt\n0.906945 0.236436 0.616077 O\n0.383923 0.093055 0.763564 O\n0.093055 0.763564 0.383923 O\n0.236436 0.616077 0.906945 O\n0.616077 0.906945 0.236436 O\n0.763564 0.383923 0.093055 O\n",
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"formula_full": "Li8 Pt1 O6",
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"formula_anonymous": "AB6C8",
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"spacegroup": 148
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{
"id": "mp-1033608",
"created_at": "2022-09-04T14:45:03.902643Z",
"structure_string": "Rb1 Mg6 Bi1 O8\n1.0\n9.308814 0.000000 0.000000\n0.000000 4.681370 0.000000\n0.000000 0.000000 4.681370\nRb Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.227853 0.000000 0.500000 Mg\n0.772147 0.000000 0.500000 Mg\n0.227853 0.500000 0.000000 Mg\n0.772147 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Bi\n0.260332 0.000000 0.000000 O\n0.739668 0.000000 0.000000 O\n0.248125 0.500000 0.500000 O\n0.751875 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Cd2 H8 C2 N4 Cl4 O2\n1.0\n3.821389 0.000000 0.000000\n1.156674 8.214166 0.000000\n1.311388 2.456609 9.876089\nCd H C N Cl O\n2 8 2 4 4 2\ndirect\n0.268406 0.619430 0.821955 Cd\n0.731594 0.380570 0.178045 Cd\n0.901027 0.968273 0.876287 H\n0.098973 0.031727 0.123713 H\n0.889491 0.182876 0.801298 H\n0.110509 0.817124 0.198702 H\n0.169692 0.278097 0.591323 H\n0.830308 0.721903 0.408677 H\n0.402846 0.139158 0.500480 H\n0.597154 0.860842 0.499520 H\n0.189369 0.029060 0.691114 C\n0.810631 0.970940 0.308886 C\n0.998793 0.063074 0.803427 N\n0.001207 0.936926 0.196573 N\n0.281412 0.159551 0.590239 N\n0.718588 0.840449 0.409761 N\n0.686181 0.693292 0.987356 Cl\n0.313819 0.306708 0.012644 Cl\n0.852566 0.512344 0.690071 Cl\n0.147434 0.487656 0.309929 Cl\n0.292637 0.879383 0.679957 O\n0.707363 0.120617 0.320043 O\n",
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{
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{
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{
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"structure_string": "Cr4 H4 Pb8 Cl2 O20 F2\n1.0\n7.003949 0.000000 0.000000\n0.000000 7.717162 0.000000\n0.000000 0.000000 11.953051\nCr H Pb Cl O F\n4 4 8 2 20 2\ndirect\n0.352924 0.500000 0.002077 Cr\n0.352445 0.500000 0.498103 Cr\n0.647555 0.000000 0.998103 Cr\n0.647076 0.000000 0.502077 Cr\n0.844343 0.795861 0.750986 H\n0.844343 0.204139 0.750986 H\n0.155657 0.704139 0.250986 H\n0.155657 0.295861 0.250986 H\n0.580359 0.750337 0.250322 Pb\n0.580359 0.249663 0.250322 Pb\n0.419641 0.749663 0.750322 Pb\n0.419641 0.250337 0.750322 Pb\n0.876441 0.500000 0.898954 Pb\n0.875968 0.500000 0.598971 Pb\n0.124032 0.000000 0.098971 Pb\n0.123559 0.000000 0.398954 Pb\n0.923085 0.500000 0.269416 Cl\n0.076915 0.000000 0.769416 Cl\n0.218199 0.673621 0.989103 O\n0.218199 0.326379 0.989103 O\n0.218399 0.674193 0.511941 O\n0.218399 0.325807 0.511941 O\n0.781601 0.825807 0.011941 O\n0.781601 0.174193 0.011941 O\n0.781801 0.826379 0.489103 O\n0.781801 0.173621 0.489103 O\n0.508356 0.500000 0.891873 O\n0.508761 0.500000 0.607800 O\n0.491239 0.000000 0.107800 O\n0.491644 0.000000 0.391873 O\n0.767358 0.688418 0.749718 O\n0.767358 0.311582 0.749718 O\n0.232642 0.811582 0.249718 O\n0.232642 0.188418 0.249718 O\n0.472865 0.500000 0.124207 O\n0.471245 0.500000 0.375867 O\n0.528755 0.000000 0.875867 O\n0.527135 0.000000 0.624207 O\n0.871394 0.000000 0.250191 F\n0.128606 0.500000 0.750191 F\n",
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"formula_full": "Cr4 H4 Pb8 Cl2 O20 F2",
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},
{
"id": "mp-1198737",
"created_at": "2022-09-04T14:44:51.761232Z",
"structure_string": "Cs4 Tc12 Se16 Br8\n1.0\n19.356800 0.000000 0.000000\n0.000000 6.664310 0.000000\n0.000000 4.416201 9.313744\nCs Tc Se Br\n4 12 16 8\ndirect\n0.809933 0.049075 0.948138 Cs\n0.690067 0.049075 0.448138 Cs\n0.190067 0.950925 0.051862 Cs\n0.309933 0.950925 0.551862 Cs\n0.578513 0.859761 0.107289 Tc\n0.921487 0.859761 0.607289 Tc\n0.421487 0.140239 0.892711 Tc\n0.078513 0.140239 0.392711 Tc\n0.558157 0.173302 0.847154 Tc\n0.941843 0.173302 0.347154 Tc\n0.441843 0.826698 0.152846 Tc\n0.058157 0.826698 0.652846 Tc\n0.504740 0.213141 0.070256 Tc\n0.995260 0.213141 0.570256 Tc\n0.495260 0.786859 0.929744 Tc\n0.004740 0.786859 0.429744 Tc\n0.632789 0.236211 0.026166 Se\n0.867211 0.236211 0.526166 Se\n0.367211 0.763789 0.973834 Se\n0.132789 0.763789 0.473834 Se\n0.623447 0.826633 0.888086 Se\n0.876553 0.826633 0.388086 Se\n0.376553 0.173367 0.111914 Se\n0.123447 0.173367 0.611914 Se\n0.515383 0.490973 0.193256 Se\n0.984617 0.490973 0.693256 Se\n0.484617 0.509027 0.806744 Se\n0.015383 0.509027 0.306744 Se\n0.523468 0.902006 0.317281 Se\n0.976532 0.902006 0.817281 Se\n0.476532 0.097994 0.682719 Se\n0.023468 0.097994 0.182719 Se\n0.692838 0.685065 0.246531 Br\n0.807162 0.685065 0.746531 Br\n0.307162 0.314935 0.753469 Br\n0.192838 0.314935 0.253469 Br\n0.641634 0.400828 0.637662 Br\n0.858366 0.400828 0.137662 Br\n0.358366 0.599172 0.362338 Br\n0.141634 0.599172 0.862338 Br\n",
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"elements": [
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],
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"formula_full": "Cs4 Tc12 Se16 Br8",
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},
{
"id": "mp-684619",
"created_at": "2022-09-04T14:44:51.854569Z",
"structure_string": "Pr27 Se40\n1.0\n-7.803148 0.000000 0.000000\n-0.034098 -12.748209 0.000000\n2.617344 6.366054 18.400196\nPr Se\n27 40\ndirect\n0.652589 0.474352 0.199218 Pr\n0.922485 0.324432 0.023378 Pr\n0.051521 0.069213 0.395634 Pr\n0.154282 0.218443 0.200231 Pr\n0.277552 0.603885 0.073431 Pr\n0.426452 0.203725 0.022614 Pr\n0.545515 0.825280 0.396142 Pr\n0.850348 0.280415 0.803189 Pr\n0.716524 0.530320 0.430298 Pr\n0.663873 0.192344 0.274624 Pr\n0.826056 0.805556 0.224700 Pr\n0.773603 0.972211 0.074891 Pr\n0.949827 0.425715 0.602436 Pr\n0.254381 0.876832 0.006284 Pr\n0.127380 0.125651 0.626768 Pr\n0.078785 0.798522 0.477840 Pr\n0.232205 0.406550 0.429151 Pr\n0.177069 0.576426 0.274562 Pr\n0.350610 0.031526 0.800651 Pr\n0.523063 0.722064 0.819909 Pr\n0.471665 0.404746 0.677644 Pr\n0.578013 0.177904 0.474586 Pr\n0.620273 0.992552 0.624530 Pr\n0.740881 0.621388 0.995679 Pr\n0.878696 0.001421 0.876002 Pr\n0.974450 0.770401 0.671762 Pr\n0.030296 0.591695 0.823977 Pr\n0.563180 0.438708 0.033546 Se\n0.762757 0.239699 0.129654 Se\n0.932180 0.572787 0.141692 Se\n0.951031 0.043015 0.229611 Se\n0.058166 0.089750 0.031779 Se\n0.327484 0.177610 0.343535 Se\n0.256392 0.387539 0.130131 Se\n0.358198 0.639652 0.426517 Se\n0.433527 0.070350 0.136080 Se\n0.463088 0.683448 0.228281 Se\n0.555530 0.796540 0.098301 Se\n0.755854 0.238881 0.629197 Se\n0.732560 0.769962 0.535605 Se\n0.664511 0.993382 0.332433 Se\n0.828877 0.669431 0.340673 Se\n0.956189 0.042788 0.730215 Se\n0.864392 0.288083 0.428588 Se\n0.953675 0.399476 0.300079 Se\n0.128078 0.364428 0.736448 Se\n0.049945 0.586633 0.528584 Se\n0.162211 0.841311 0.828485 Se\n0.040835 0.798251 0.098925 Se\n0.229451 0.269237 0.540017 Se\n0.159308 0.835755 0.331787 Se\n0.359307 0.648525 0.930503 Se\n0.258944 0.895278 0.632225 Se\n0.352449 0.000838 0.499793 Se\n0.527678 0.970531 0.940963 Se\n0.465117 0.186061 0.726247 Se\n0.452685 0.399313 0.299329 Se\n0.563939 0.435552 0.532006 Se\n0.634297 0.876068 0.744616 Se\n0.662928 0.493978 0.830264 Se\n0.757842 0.599770 0.702076 Se\n0.858917 0.789796 0.927512 Se\n0.854605 0.001776 0.500551 Se\n0.025417 0.472753 0.943329 Se\n0.142526 0.198532 0.900303 Se\n0.241936 0.599045 0.699483 Se\n0.655603 0.196897 0.900508 Se\n",
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"elements": [
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],
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"formula_full": "Pr27 Se40",
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"energy": -414.41807958,
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"spacegroup": 1
},
{
"id": "mp-733844",
"created_at": "2022-09-04T14:44:52.078417Z",
"structure_string": "Na6 Ga2 P4 H4 O18\n1.0\n3.619801 7.798800 0.000000\n-3.619801 7.798800 0.000000\n0.000000 0.819273 7.098104\nNa Ga P H O\n6 2 4 4 18\ndirect\n0.764367 0.235633 0.000000 Na\n0.235633 0.764367 0.000000 Na\n0.610630 0.610630 0.293238 Na\n0.389370 0.389370 0.706762 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.378896 0.378896 0.227061 P\n0.621104 0.621104 0.772939 P\n0.118128 0.118128 0.296581 P\n0.881872 0.881872 0.703419 P\n0.058811 0.058811 0.603605 H\n0.941189 0.941189 0.396395 H\n0.188112 0.188112 0.823321 H\n0.811888 0.811888 0.176679 H\n0.477088 0.477088 0.218286 O\n0.522912 0.522912 0.781714 O\n0.332688 0.332688 0.428285 O\n0.667312 0.667312 0.571715 O\n0.175064 0.529854 0.117124 O\n0.529854 0.175064 0.117124 O\n0.824936 0.470146 0.882876 O\n0.470146 0.824936 0.882876 O\n0.990974 0.346539 0.233762 O\n0.346539 0.990974 0.233762 O\n0.009026 0.653461 0.766238 O\n0.653461 0.009026 0.766238 O\n0.026438 0.026438 0.239608 O\n0.973562 0.973562 0.760392 O\n0.116770 0.116771 0.522330 O\n0.883230 0.883230 0.477670 O\n0.241604 0.241604 0.881607 O\n0.758396 0.758396 0.118393 O\n",
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],
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"formula_full": "Na6 Ga2 P4 H4 O18",
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"spacegroup": 12
}
]
}