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{
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{
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"formula_full": "Ba4 Sr4 Tb4 Ce4 O24",
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},
{
"id": "mp-1207528",
"created_at": "2022-09-04T14:48:30.589117Z",
"structure_string": "Zn14 H20 C4 O32\n1.0\n2.764514 7.605563 0.000000\n-2.764514 7.605563 0.000000\n0.000000 1.633740 16.119973\nZn H C O\n14 20 4 32\ndirect\n0.574837 0.027139 0.685778 Zn\n0.425163 0.972861 0.314222 Zn\n0.972861 0.425163 0.814222 Zn\n0.027139 0.574837 0.185778 Zn\n0.474631 0.961067 0.909711 Zn\n0.525369 0.038933 0.090289 Zn\n0.038933 0.525369 0.590289 Zn\n0.961067 0.474631 0.409711 Zn\n0.385035 0.895911 0.537961 Zn\n0.614965 0.104089 0.462039 Zn\n0.104089 0.614965 0.962039 Zn\n0.895911 0.385035 0.037961 Zn\n0.780661 0.219339 0.750000 Zn\n0.219339 0.780661 0.250000 Zn\n0.910537 0.925138 0.571678 H\n0.089463 0.074862 0.428322 H\n0.074862 0.089463 0.928322 H\n0.925138 0.910537 0.071678 H\n0.543179 0.209682 0.945436 H\n0.456821 0.790318 0.054564 H\n0.790318 0.456821 0.554564 H\n0.209682 0.543179 0.445436 H\n0.383284 0.287400 0.812870 H\n0.616716 0.712600 0.187130 H\n0.712600 0.616716 0.687130 H\n0.287400 0.383284 0.312870 H\n0.202091 0.129067 0.668637 H\n0.797909 0.870933 0.331363 H\n0.870933 0.797909 0.831363 H\n0.129067 0.202091 0.168637 H\n0.218407 0.975492 0.785359 H\n0.781593 0.024508 0.214641 H\n0.024508 0.781593 0.714641 H\n0.975492 0.218407 0.285359 H\n0.391706 0.562591 0.624695 C\n0.608294 0.437409 0.375305 C\n0.437409 0.608294 0.875305 C\n0.562591 0.391706 0.124695 C\n0.537937 0.397728 0.848385 O\n0.462063 0.602272 0.151615 O\n0.602272 0.462063 0.651615 O\n0.397728 0.537937 0.348385 O\n0.862909 0.924954 0.745016 O\n0.137091 0.075046 0.254984 O\n0.075046 0.137091 0.754984 O\n0.924954 0.862909 0.245016 O\n0.789129 0.925564 0.568430 O\n0.210871 0.074436 0.431570 O\n0.074436 0.210871 0.931570 O\n0.925564 0.789129 0.068430 O\n0.363879 0.187958 0.799034 O\n0.636121 0.812042 0.200966 O\n0.812042 0.636121 0.700966 O\n0.187958 0.363879 0.299034 O\n0.291513 0.128801 0.620316 O\n0.708487 0.871199 0.379684 O\n0.871199 0.708487 0.879684 O\n0.128801 0.291513 0.120316 O\n0.584449 0.768498 0.025791 O\n0.415551 0.231502 0.974209 O\n0.231502 0.415551 0.474209 O\n0.768498 0.584449 0.525791 O\n0.531455 0.681670 0.850514 O\n0.468545 0.318330 0.149486 O\n0.318330 0.468545 0.649486 O\n0.681670 0.531455 0.350514 O\n0.253041 0.762904 0.574284 O\n0.746959 0.237096 0.425716 O\n0.237096 0.746959 0.925716 O\n0.762904 0.253041 0.074284 O\n",
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"elements": [
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"formula_full": "Zn14 H20 C4 O32",
"formula_reduced": "Zn7H10(CO8)2",
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"energy": -390.85199944,
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{
"id": "mp-1048114",
"created_at": "2022-09-04T14:48:30.636299Z",
"structure_string": "Ba4 Cr4 F28\n1.0\n10.000995 0.000000 0.000000\n0.000000 5.522784 0.000000\n0.000000 0.779259 9.947848\nBa Cr F\n4 4 28\ndirect\n0.292144 0.743037 0.492935 Ba\n0.792144 0.256963 0.007065 Ba\n0.707856 0.256963 0.507065 Ba\n0.207856 0.743037 0.992935 Ba\n0.613222 0.813398 0.811653 Cr\n0.386778 0.186602 0.188347 Cr\n0.886778 0.813398 0.311653 Cr\n0.113222 0.186602 0.688347 Cr\n0.449665 0.908847 0.128671 F\n0.039816 0.659184 0.363130 F\n0.690803 0.536019 0.759467 F\n0.309197 0.463981 0.240533 F\n0.453085 0.106404 0.359509 F\n0.806995 0.744344 0.478111 F\n0.764187 0.992931 0.759457 F\n0.953085 0.893596 0.140491 F\n0.460184 0.659184 0.863130 F\n0.190803 0.463981 0.740533 F\n0.050335 0.908847 0.628671 F\n0.550335 0.091153 0.871329 F\n0.264187 0.007069 0.740543 F\n0.968068 0.592821 0.915409 F\n0.546915 0.893596 0.640491 F\n0.046915 0.106404 0.859509 F\n0.235813 0.007069 0.240543 F\n0.949665 0.091153 0.371329 F\n0.468068 0.407179 0.584591 F\n0.960184 0.340816 0.636870 F\n0.031932 0.407179 0.084591 F\n0.735813 0.992931 0.259457 F\n0.531932 0.592821 0.415409 F\n0.306995 0.255656 0.021889 F\n0.193005 0.255656 0.521889 F\n0.693005 0.744344 0.978111 F\n0.539816 0.340816 0.136870 F\n0.809197 0.536019 0.259467 F\n",
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"volume": 549.45282280501,
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"formula_full": "Ba4 Cr4 F28",
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"spacegroup": 14
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{
"id": "mp-1221658",
"created_at": "2022-09-04T14:48:30.641946Z",
"structure_string": "Mn6 Zn2 C1 N1\n1.0\n3.880029 0.000000 0.000000\n0.000000 3.880029 0.000000\n0.000000 0.000000 7.603550\nMn Zn C N\n6 2 1 1\ndirect\n0.000000 0.000000 0.248783 Mn\n0.000000 0.000000 0.751217 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.251502 Zn\n0.500000 0.500000 0.748498 Zn\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "K12 Al4 Se12\n1.0\n13.313128 0.000000 0.000000\n0.000000 8.196072 0.000000\n0.000000 6.482152 8.350091\nK Al Se\n12 4 12\ndirect\n0.311804 0.151070 0.074631 K\n0.688196 0.848930 0.925369 K\n0.811804 0.848930 0.425369 K\n0.897854 0.321697 0.398569 K\n0.619302 0.377395 0.470455 K\n0.119302 0.622605 0.029545 K\n0.380698 0.622605 0.529545 K\n0.880698 0.377395 0.970455 K\n0.602146 0.321697 0.898569 K\n0.102146 0.678303 0.601431 K\n0.397854 0.678303 0.101431 K\n0.188196 0.151070 0.574631 K\n0.062276 0.942878 0.158041 Al\n0.562276 0.057122 0.341959 Al\n0.437724 0.942878 0.658041 Al\n0.937724 0.057122 0.841959 Al\n0.398678 0.172450 0.368111 Se\n0.898678 0.827550 0.131889 Se\n0.601322 0.827550 0.631889 Se\n0.101322 0.172450 0.868111 Se\n0.685989 0.325337 0.198765 Se\n0.185989 0.674663 0.301235 Se\n0.314011 0.674663 0.801235 Se\n0.814011 0.325337 0.698765 Se\n0.546619 0.870649 0.237639 Se\n0.046619 0.129351 0.262361 Se\n0.453381 0.129351 0.762361 Se\n0.953381 0.870649 0.737639 Se\n",
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},
{
"id": "mp-706815",
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"structure_string": "K1 Ba7 Al15 Si17 O64\n1.0\n8.753344 0.000000 0.000000\n-1.172437 -9.359010 0.000000\n-2.715934 0.019985 -18.712864\nK Ba Al Si O\n1 7 15 17 64\ndirect\n0.206889 0.923197 0.963203 K\n0.210372 0.947479 0.467536 Ba\n0.289157 0.579375 0.781547 Ba\n0.294908 0.584509 0.284283 Ba\n0.731010 0.434420 0.715208 Ba\n0.719082 0.432427 0.217837 Ba\n0.772367 0.082283 0.522958 Ba\n0.760098 0.047029 0.020323 Ba\n0.035783 0.450959 0.603126 Al\n0.534556 0.949185 0.853124 Al\n0.465276 0.050683 0.646711 Al\n0.398363 0.568345 0.101404 Al\n0.472780 0.293796 0.527677 Al\n0.602216 0.430465 0.898119 Al\n0.528391 0.948508 0.353028 Al\n0.461091 0.049419 0.146806 Al\n0.606978 0.428949 0.399117 Al\n0.966722 0.788896 0.779634 Al\n0.886976 0.704927 0.536736 Al\n0.907581 0.072232 0.854690 Al\n0.969444 0.793403 0.279503 Al\n0.890839 0.697128 0.035554 Al\n0.897885 0.072590 0.351306 Al\n0.099370 0.923830 0.648032 Si\n0.108350 0.297981 0.968516 Si\n0.040430 0.207306 0.723522 Si\n0.098439 0.921546 0.146849 Si\n0.038772 0.443990 0.106101 Si\n0.102757 0.299214 0.465570 Si\n0.037325 0.203011 0.221243 Si\n0.402951 0.572002 0.602123 Si\n0.401594 0.209610 0.783176 Si\n0.523732 0.709576 0.969687 Si\n0.397456 0.208433 0.284386 Si\n0.604552 0.793893 0.716296 Si\n0.526301 0.711320 0.470152 Si\n0.472334 0.292327 0.030978 Si\n0.602690 0.792132 0.215471 Si\n0.965426 0.549586 0.895352 Si\n0.965165 0.557363 0.395088 Si\n0.019185 0.626636 0.822518 O\n0.993207 0.870316 0.571417 O\n0.095036 0.433519 0.913490 O\n0.092313 0.808974 0.713021 O\n0.019966 0.323744 0.535217 O\n0.025130 0.070470 0.668631 O\n0.026335 0.636385 0.324197 O\n0.985948 0.860616 0.074174 O\n0.089013 0.437003 0.411202 O\n0.096602 0.811858 0.214230 O\n0.028539 0.331372 0.039776 O\n0.020619 0.068238 0.166254 O\n0.228042 0.537272 0.621625 O\n0.273795 0.964191 0.628077 O\n0.221722 0.249486 0.760779 O\n0.290785 0.275884 0.990659 O\n0.213831 0.521982 0.128870 O\n0.271355 0.966824 0.127958 O\n0.217626 0.248560 0.258515 O\n0.481286 0.858377 0.930231 O\n0.281284 0.266777 0.482456 O\n0.401268 0.075014 0.836551 O\n0.409053 0.679131 0.532395 O\n0.509299 0.582850 0.909615 O\n0.512790 0.818804 0.783995 O\n0.492388 0.362893 0.816750 O\n0.500401 0.647156 0.676963 O\n0.458415 0.847435 0.425692 O\n0.484780 0.183127 0.713400 O\n0.490420 0.433221 0.591722 O\n0.391907 0.073986 0.338818 O\n0.593787 0.318894 0.973030 O\n0.398831 0.673423 0.025674 O\n0.605415 0.930029 0.663639 O\n0.508403 0.577604 0.414635 O\n0.512463 0.822696 0.283370 O\n0.511249 0.131294 0.567875 O\n0.490517 0.361120 0.317624 O\n0.503728 0.640805 0.182338 O\n0.483868 0.177625 0.216078 O\n0.495284 0.416960 0.091934 O\n0.615661 0.316166 0.471438 O\n0.599200 0.926737 0.160521 O\n0.703082 0.759886 0.507274 O\n0.512371 0.142144 0.069799 O\n0.772817 0.738661 0.739449 O\n0.721522 0.034065 0.877971 O\n0.790359 0.466070 0.874347 O\n0.701846 0.740958 0.011905 O\n0.776317 0.747391 0.239360 O\n0.714915 0.032325 0.377049 O\n0.788193 0.480993 0.369361 O\n0.997321 0.924549 0.840615 O\n0.978821 0.659410 0.961347 O\n0.918154 0.188803 0.780636 O\n0.891766 0.563588 0.596425 O\n0.010712 0.151210 0.936677 O\n0.993642 0.349025 0.678893 O\n0.001199 0.929616 0.341596 O\n0.980017 0.667575 0.461791 O\n0.911141 0.187792 0.276404 O\n0.905715 0.550663 0.094981 O\n0.005710 0.151854 0.430486 O\n0.987228 0.344644 0.174313 O\n",
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