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{
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"structure_string": "K4 U2 H12 C8 Se2 O30\n1.0\n7.334825 0.000000 0.000000\n0.624000 9.009777 0.000000\n0.183143 1.140119 12.574125\nK U H C Se O\n4 2 12 8 2 30\ndirect\n0.178424 0.995041 0.757273 K\n0.821576 0.004959 0.242727 K\n0.207681 0.489969 0.659759 K\n0.792319 0.510031 0.340241 K\n0.300225 0.753727 0.275859 U\n0.699775 0.246273 0.724141 U\n0.183389 0.237714 0.461341 H\n0.816611 0.762286 0.538659 H\n0.311586 0.582790 0.904078 H\n0.688414 0.417210 0.095922 H\n0.422091 0.426531 0.897531 H\n0.577909 0.573469 0.102469 H\n0.180396 0.389007 0.975214 H\n0.819604 0.610993 0.024786 H\n0.109599 0.335564 0.104850 H\n0.890401 0.664436 0.895150 H\n0.154272 0.206643 0.010340 H\n0.845728 0.793357 0.989660 H\n0.251082 0.957293 0.046164 C\n0.748918 0.042707 0.953836 C\n0.320027 0.801514 0.012931 C\n0.679973 0.198486 0.987069 C\n0.283935 0.808517 0.527680 C\n0.716065 0.191483 0.472320 C\n0.239065 0.967030 0.471652 C\n0.760935 0.032970 0.528348 C\n0.277445 0.333383 0.295340 Se\n0.722555 0.666617 0.704660 Se\n0.054813 0.728257 0.271591 O\n0.945187 0.271743 0.728409 O\n0.543926 0.785114 0.279470 O\n0.456074 0.214886 0.720530 O\n0.231184 0.966602 0.145895 O\n0.768816 0.033398 0.854105 O\n0.360153 0.705974 0.092271 O\n0.639847 0.294026 0.907729 O\n0.217987 0.062000 0.974273 O\n0.782013 0.938000 0.025727 O\n0.329574 0.778235 0.916932 O\n0.670426 0.221765 0.083068 O\n0.233411 0.972442 0.369812 O\n0.766589 0.027558 0.630188 O\n0.302253 0.705884 0.462924 O\n0.697747 0.294116 0.537076 O\n0.297335 0.788009 0.626333 O\n0.702665 0.211991 0.373667 O\n0.211365 0.075499 0.526548 O\n0.788635 0.924501 0.473452 O\n0.169414 0.343346 0.423718 O\n0.830586 0.656654 0.576282 O\n0.090339 0.364377 0.217357 O\n0.909661 0.635623 0.782643 O\n0.372601 0.503349 0.288002 O\n0.627399 0.496651 0.711998 O\n0.297823 0.475937 0.893080 O\n0.702177 0.524063 0.106920 O\n0.106299 0.316521 0.024065 O\n0.893701 0.683479 0.975935 O\n",
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],
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"formula_full": "K4 U2 H12 C8 Se2 O30",
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"updated_at": "2021-11-28T01:36:55.218000Z",
"spacegroup": 2
},
{
"id": "mp-1221075",
"created_at": "2022-09-04T14:45:19.516290Z",
"structure_string": "Na4 Ca4 Mg4 Fe4 Si16 O48\n1.0\n0.000210 -8.976331 0.000098\n-0.097145 -0.000114 10.678165\n-9.390447 0.000248 -2.560103\nNa Ca Mg Fe Si O\n4 4 4 4 16 48\ndirect\n0.798889 0.625001 0.500003 Na\n0.298908 0.874988 0.999978 Na\n0.798927 0.125029 0.500019 Na\n0.298906 0.375005 0.999989 Na\n0.198654 0.375024 0.500014 Ca\n0.698691 0.624987 0.000000 Ca\n0.198682 0.875004 0.500005 Ca\n0.698688 0.124984 0.999987 Ca\n0.406682 0.625018 0.500030 Mg\n0.906696 0.875010 0.999993 Mg\n0.406656 0.125009 0.500017 Mg\n0.906699 0.375005 0.000007 Mg\n0.600998 0.875012 0.499986 Fe\n0.101021 0.125061 0.000008 Fe\n0.600853 0.374953 0.499985 Fe\n0.101025 0.625034 0.000028 Fe\n0.091328 0.720711 0.712454 Si\n0.591330 0.970734 0.212469 Si\n0.091329 0.220741 0.712470 Si\n0.591354 0.470725 0.212466 Si\n0.091374 0.529262 0.287545 Si\n0.591351 0.779260 0.787510 Si\n0.091365 0.029270 0.287532 Si\n0.591330 0.279280 0.787525 Si\n0.908635 0.276948 0.288698 Si\n0.408581 0.526950 0.788645 Si\n0.908626 0.776933 0.288697 Si\n0.408609 0.026947 0.788666 Si\n0.908558 0.473039 0.711349 Si\n0.408624 0.723037 0.211324 Si\n0.908608 0.973042 0.711310 Si\n0.408599 0.223044 0.211329 Si\n0.015512 0.574072 0.647138 O\n0.515545 0.824096 0.147108 O\n0.015585 0.074084 0.647136 O\n0.515542 0.324087 0.147111 O\n0.015591 0.175893 0.352896 O\n0.515542 0.425915 0.852884 O\n0.015550 0.675890 0.352919 O\n0.515584 0.925918 0.852868 O\n0.988598 0.421422 0.347566 O\n0.488471 0.671442 0.847520 O\n0.988483 0.921430 0.347515 O\n0.488453 0.171440 0.847515 O\n0.988552 0.828558 0.652419 O\n0.488463 0.078558 0.152471 O\n0.988443 0.328559 0.652492 O\n0.488563 0.578565 0.152406 O\n0.249466 0.726741 0.637633 O\n0.749492 0.976793 0.137643 O\n0.249415 0.226820 0.637568 O\n0.749536 0.476774 0.137662 O\n0.249532 0.523226 0.362361 O\n0.749500 0.773210 0.862340 O\n0.249490 0.023213 0.362360 O\n0.749444 0.273209 0.862413 O\n0.747019 0.276303 0.361181 O\n0.247010 0.526304 0.861208 O\n0.747007 0.776304 0.361187 O\n0.247057 0.026303 0.861215 O\n0.746964 0.473692 0.638826 O\n0.247011 0.723700 0.138813 O\n0.747027 0.973717 0.638806 O\n0.246991 0.223702 0.138805 O\n0.081476 0.758224 0.885759 O\n0.581484 0.008230 0.385759 O\n0.081492 0.258224 0.885767 O\n0.581476 0.508217 0.385754 O\n0.081485 0.491790 0.114241 O\n0.581479 0.741789 0.614230 O\n0.081484 0.991789 0.114230 O\n0.581479 0.241783 0.614237 O\n0.915407 0.233325 0.115235 O\n0.415367 0.483341 0.615228 O\n0.915413 0.733319 0.115231 O\n0.415391 0.983343 0.615229 O\n0.915337 0.516635 0.884797 O\n0.415411 0.766672 0.384757 O\n0.915397 0.016657 0.884763 O\n0.415405 0.266674 0.384761 O\n",
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"O"
],
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"density": 3.294545938796322,
"density_atomic": 0.08866095628717806,
"volume": 902.3137506082755,
"volume_molar": 6.792325519808214,
"formula_full": "Na4 Ca4 Mg4 Fe4 Si16 O48",
"formula_reduced": "NaCaMgFe(SiO3)4",
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"energy": -621.06677879,
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"updated_at": "2021-11-28T01:36:54.749000Z",
"spacegroup": 5
},
{
"id": "mp-1234188",
"created_at": "2022-09-04T14:45:13.729208Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.319915 -0.239640 5.993528\n4.114413 5.022501 0.404785\n-1.681585 0.296859 8.386018\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.997570 0.504065 0.486852 Rb\n0.522071 0.361292 0.505040 Rb\n0.382817 0.947223 0.558157 Mg\n0.240009 0.998317 0.002033 Cu\n0.245925 0.492656 0.006581 Cu\n0.783062 0.979877 0.967446 Cu\n0.763065 0.490889 0.023589 Cu\n0.053938 0.439551 0.972961 H\n0.306190 0.702088 0.177083 H\n0.537488 0.458841 0.979386 H\n0.709783 0.326020 0.804372 H\n0.825799 0.730724 0.163045 H\n0.432703 0.079046 0.257513 S\n0.090639 0.940816 0.735000 S\n0.927382 0.067678 0.272257 S\n0.563174 0.904063 0.721187 S\n0.037001 0.148516 0.224234 O\n0.027356 0.776160 0.218033 O\n0.330614 0.136200 0.170730 O\n0.324818 0.231299 0.452772 O\n0.173267 0.315449 0.935522 O\n0.348017 0.648217 0.049378 O\n0.230859 0.862671 0.557987 O\n0.542672 0.149857 0.184017 O\n0.163998 0.825044 0.851359 O\n0.479711 0.179560 0.809412 O\n0.524201 0.798477 0.258714 O\n0.821623 0.172899 0.182384 O\n0.439903 0.842280 0.762185 O\n0.828110 0.167660 0.464666 O\n0.664176 0.342327 0.930223 O\n0.853760 0.670518 0.040225 O\n0.621009 0.861870 0.526661 O\n0.688813 0.731896 0.770110 O\n0.982197 0.228745 0.796751 O\n0.999081 0.846581 0.717288 O\n",
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"elements": [
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],
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"density": 3.27436368599096,
"density_atomic": 0.07863772819293997,
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"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -211.31819546,
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},
{
"id": "mp-1200189",
"created_at": "2022-09-04T14:45:15.939794Z",
"structure_string": "Cd2 H24 C4 S4 N16 Cl4\n1.0\n8.891880 0.000000 0.000000\n0.000000 6.158545 0.000000\n-7.487082 0.000000 12.374870\nCd H C S N Cl\n2 24 4 4 16 4\ndirect\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.415722 0.402054 0.072664 H\n0.415722 0.097946 0.572664 H\n0.584278 0.597946 0.927336 H\n0.584278 0.902054 0.427336 H\n0.382256 0.197385 0.134592 H\n0.382256 0.302615 0.634592 H\n0.617744 0.802615 0.865408 H\n0.617744 0.697385 0.365408 H\n0.110466 0.387265 0.986498 H\n0.110466 0.112735 0.486498 H\n0.889534 0.612735 0.013502 H\n0.889534 0.887265 0.513502 H\n0.843928 0.017745 0.792905 H\n0.843928 0.482255 0.292905 H\n0.156072 0.982255 0.207095 H\n0.156072 0.517745 0.707095 H\n0.726305 0.291654 0.856566 H\n0.726305 0.208346 0.356566 H\n0.273695 0.708346 0.143434 H\n0.273695 0.791654 0.643434 H\n0.807788 0.417496 0.789331 H\n0.807788 0.082504 0.289331 H\n0.192212 0.582504 0.210669 H\n0.192212 0.917496 0.710669 H\n0.090521 0.097814 0.915092 C\n0.090521 0.402186 0.415092 C\n0.909479 0.902186 0.084908 C\n0.909479 0.597814 0.584908 C\n0.175464 0.858927 0.902874 S\n0.175464 0.641073 0.402874 S\n0.824536 0.141073 0.097126 S\n0.824536 0.358927 0.597126 S\n0.916160 0.130059 0.851992 N\n0.916160 0.369941 0.351992 N\n0.083840 0.869941 0.148008 N\n0.083840 0.630059 0.648008 N\n0.839380 0.326353 0.856589 N\n0.839380 0.173647 0.356589 N\n0.160620 0.673647 0.143411 N\n0.160620 0.826353 0.643411 N\n0.362280 0.247776 0.061160 N\n0.362280 0.252224 0.561160 N\n0.637720 0.752224 0.938840 N\n0.637720 0.747776 0.438840 N\n0.182178 0.258811 0.984872 N\n0.182178 0.241189 0.484872 N\n0.817822 0.741189 0.015128 N\n0.817822 0.758811 0.515128 N\n0.579017 0.704793 0.163914 Cl\n0.579017 0.795207 0.663914 Cl\n0.420983 0.295207 0.836086 Cl\n0.420983 0.204793 0.336086 Cl\n",
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],
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"formula_full": "Cd2 H24 C4 S4 N16 Cl4",
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"spacegroup": 14
},
{
"id": "mp-1179533",
"created_at": "2022-09-04T14:45:23.208582Z",
"structure_string": "Te4 H60 C20 N4 O4 F24\n1.0\n7.064028 0.000000 0.000000\n0.000000 9.053897 0.000000\n0.000000 1.347046 23.062281\nTe H C N O F\n4 60 20 4 4 24\ndirect\n0.742991 0.160451 0.318433 Te\n0.257009 0.839549 0.681567 Te\n0.242991 0.839549 0.181567 Te\n0.757009 0.160451 0.818433 Te\n0.039291 0.631363 0.573344 H\n0.982177 0.573045 0.925416 H\n0.120793 0.814961 0.741423 H\n0.294791 0.089928 0.071819 H\n0.794791 0.910072 0.428181 H\n0.785137 0.902637 0.141613 H\n0.680464 0.594792 0.729063 H\n0.873173 0.412277 0.433458 H\n0.819536 0.594792 0.229063 H\n0.247095 0.024009 0.681693 H\n0.543827 0.174206 0.158278 H\n0.017823 0.426955 0.074584 H\n0.747095 0.975991 0.818307 H\n0.389521 0.321019 0.137609 H\n0.296876 0.741301 0.977096 H\n0.796876 0.258699 0.522904 H\n0.855789 0.467163 0.588178 H\n0.126827 0.587723 0.566542 H\n0.889521 0.678981 0.362391 H\n0.166027 0.118184 0.287816 H\n0.355789 0.532837 0.911822 H\n0.456173 0.825794 0.841722 H\n0.714863 0.902637 0.641613 H\n0.214863 0.097363 0.858387 H\n0.373173 0.587723 0.066542 H\n0.024894 0.861133 0.511954 H\n0.975106 0.138867 0.488046 H\n0.180464 0.405208 0.770937 H\n0.203124 0.741301 0.477096 H\n0.833973 0.881816 0.712184 H\n0.705209 0.910072 0.928181 H\n0.303455 0.583150 0.838604 H\n0.644211 0.467163 0.088178 H\n0.752905 0.975991 0.318307 H\n0.524894 0.138867 0.988046 H\n0.110479 0.321019 0.637609 H\n0.196545 0.583150 0.338604 H\n0.205209 0.089928 0.571819 H\n0.803455 0.416850 0.661396 H\n0.696545 0.416850 0.161396 H\n0.517823 0.573045 0.425416 H\n0.475106 0.861133 0.011954 H\n0.960709 0.368637 0.426656 H\n0.539291 0.368637 0.926656 H\n0.319536 0.405208 0.270937 H\n0.626827 0.412277 0.933458 H\n0.043827 0.825794 0.341722 H\n0.610479 0.678981 0.862391 H\n0.379207 0.814961 0.241423 H\n0.482177 0.426955 0.574584 H\n0.460709 0.631363 0.073344 H\n0.252905 0.024009 0.181693 H\n0.620793 0.185039 0.758577 H\n0.144211 0.532837 0.411822 H\n0.285137 0.097363 0.358387 H\n0.879207 0.185039 0.258577 H\n0.333973 0.118184 0.787816 H\n0.666027 0.881816 0.212184 H\n0.703124 0.258699 0.022904 H\n0.956173 0.174206 0.658278 H\n0.330264 0.151000 0.833001 C\n0.431307 0.804043 0.973726 C\n0.626334 0.328078 0.605272 C\n0.931307 0.195957 0.526274 C\n0.126334 0.671922 0.894728 C\n0.568693 0.195957 0.026274 C\n0.819995 0.372146 0.617696 C\n0.319995 0.627854 0.882304 C\n0.984949 0.260315 0.623842 C\n0.680005 0.372146 0.117696 C\n0.669736 0.849000 0.166999 C\n0.180005 0.627854 0.382304 C\n0.515051 0.260315 0.123842 C\n0.830264 0.849000 0.666999 C\n0.373666 0.671922 0.394728 C\n0.015051 0.739685 0.376158 C\n0.068693 0.804043 0.473726 C\n0.873666 0.328078 0.105272 C\n0.169736 0.151000 0.333001 C\n0.484949 0.739685 0.876158 C\n0.965495 0.811574 0.428788 N\n0.465495 0.188426 0.071212 N\n0.534505 0.811574 0.928788 N\n0.034505 0.188426 0.571212 N\n0.994016 0.857805 0.638080 O\n0.005984 0.142195 0.361920 O\n0.505984 0.857805 0.138080 O\n0.494016 0.142195 0.861920 O\n0.966386 0.131709 0.758266 F\n0.132771 0.480317 0.743434 F\n0.764879 0.690316 0.673708 F\n0.425381 0.792647 0.362262 F\n0.814282 0.985733 0.927453 F\n0.033614 0.868291 0.241734 F\n0.735121 0.690316 0.173708 F\n0.074619 0.792647 0.862262 F\n0.264879 0.309684 0.826292 F\n0.867229 0.519683 0.256566 F\n0.314282 0.014267 0.572547 F\n0.387031 0.511222 0.560369 F\n0.685718 0.985733 0.427453 F\n0.632771 0.519683 0.756566 F\n0.235121 0.309684 0.326292 F\n0.925381 0.207353 0.137738 F\n0.466386 0.868291 0.741734 F\n0.887031 0.488778 0.939631 F\n0.112969 0.511222 0.060369 F\n0.574619 0.207353 0.637738 F\n0.185718 0.014267 0.072547 F\n0.612969 0.488778 0.439631 F\n0.367229 0.480317 0.243434 F\n0.533614 0.131709 0.258266 F\n",
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"structure_string": "Ca2 Mg2 U2 H48 C6 O46\n1.0\n14.790463 0.000000 0.000000\n0.000000 6.490482 0.000000\n0.000000 1.888019 11.060418\nCa Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.220416 0.586439 Ca\n0.750000 0.779584 0.413561 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449113 0.220303 U\n0.750000 0.550887 0.779697 U\n0.250000 0.901468 0.404826 H\n0.750000 0.098532 0.595174 H\n0.250000 0.761370 0.533318 H\n0.750000 0.238630 0.466682 H\n0.250000 0.895269 0.808247 H\n0.750000 0.104731 0.191753 H\n0.250000 0.091093 0.866959 H\n0.750000 0.908907 0.133041 H\n0.449398 0.166575 0.557255 H\n0.949398 0.833425 0.442745 H\n0.550602 0.833425 0.442745 H\n0.050602 0.166575 0.557255 H\n0.441056 0.935918 0.621084 H\n0.941056 0.064082 0.378916 H\n0.558944 0.064082 0.378916 H\n0.058944 0.935918 0.621084 H\n0.330610 0.528315 0.730916 H\n0.830610 0.471685 0.269084 H\n0.669390 0.471685 0.269084 H\n0.169390 0.528315 0.730916 H\n0.405419 0.553300 0.627856 H\n0.905419 0.446700 0.372144 H\n0.594581 0.446700 0.372144 H\n0.094581 0.553300 0.627856 H\n0.416353 0.653628 0.946620 H\n0.916353 0.346372 0.053380 H\n0.583647 0.346372 0.053380 H\n0.083647 0.653628 0.946620 H\n0.506757 0.676526 0.863105 H\n0.006757 0.323474 0.136895 H\n0.493243 0.323474 0.136895 H\n0.993243 0.676526 0.863105 H\n0.478509 0.676067 0.195559 H\n0.978509 0.323933 0.804441 H\n0.521491 0.323933 0.804441 H\n0.021491 0.676067 0.195559 H\n0.534503 0.862491 0.240348 H\n0.034503 0.137509 0.759652 H\n0.465497 0.137509 0.759652 H\n0.965497 0.862491 0.240348 H\n0.334987 0.000445 0.100025 H\n0.834987 0.999555 0.899975 H\n0.665013 0.999555 0.899975 H\n0.165013 0.000445 0.100025 H\n0.350744 0.202557 0.007566 H\n0.850744 0.797443 0.992434 H\n0.649256 0.797443 0.992434 H\n0.149256 0.202557 0.007566 H\n0.250000 0.547143 0.955085 C\n0.750000 0.452857 0.044915 C\n0.418870 0.364216 0.354488 C\n0.918870 0.635784 0.645512 C\n0.581130 0.635784 0.645512 C\n0.081130 0.364216 0.354488 C\n0.250000 0.726944 0.228457 O\n0.750000 0.273056 0.771543 O\n0.250000 0.171113 0.209664 O\n0.750000 0.828887 0.790336 O\n0.324640 0.509920 0.018335 O\n0.824640 0.490080 0.981665 O\n0.675360 0.490080 0.981665 O\n0.175360 0.509920 0.018335 O\n0.250000 0.612379 0.841869 O\n0.750000 0.387621 0.158131 O\n0.418619 0.432969 0.237067 O\n0.918619 0.567031 0.762933 O\n0.581381 0.567031 0.762933 O\n0.081381 0.432969 0.237067 O\n0.338829 0.360793 0.404074 O\n0.838829 0.639207 0.595926 O\n0.661171 0.639207 0.595926 O\n0.161171 0.360793 0.404074 O\n0.489914 0.304946 0.414182 O\n0.989914 0.695054 0.585818 O\n0.510086 0.695054 0.585818 O\n0.010086 0.304946 0.414182 O\n0.250000 0.906355 0.491330 O\n0.750000 0.093645 0.508670 O\n0.250000 0.049525 0.788151 O\n0.750000 0.950475 0.211849 O\n0.420577 0.077065 0.628027 O\n0.920577 0.922935 0.371973 O\n0.579423 0.922935 0.371973 O\n0.079423 0.077065 0.628027 O\n0.345364 0.492555 0.651519 O\n0.845364 0.507445 0.348481 O\n0.654636 0.507445 0.348481 O\n0.154636 0.492555 0.651519 O\n0.467825 0.745847 0.916214 O\n0.967825 0.254153 0.083786 O\n0.532175 0.254153 0.083786 O\n0.032175 0.745847 0.916214 O\n0.504252 0.816976 0.169512 O\n0.004252 0.183024 0.830488 O\n0.495748 0.183024 0.830488 O\n0.995748 0.816976 0.169512 O\n0.359730 0.050502 0.019284 O\n0.859730 0.949498 0.980716 O\n0.640270 0.949498 0.980716 O\n0.140270 0.050502 0.019284 O\n",
"nsites": 106,
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"elements": [
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],
"chemical_system": "C-Ca-H-Mg-O-U",
"density": 2.28528751899079,
"density_atomic": 0.09983334109473138,
"volume": 1061.769533480975,
"volume_molar": 6.03219394839808,
"formula_full": "Ca2 Mg2 U2 H48 C6 O46",
"formula_reduced": "CaMgUH24C3O23",
"formula_anonymous": "ABCD3E23F24",
"energy": -656.75060175,
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"energy_uncorrected": -625.14860175,
"band_gap": 2.3373,
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"updated_at": "2021-11-28T01:36:58.574000Z",
"spacegroup": 11
},
{
"id": "mp-1214427",
"created_at": "2022-09-04T14:45:21.043195Z",
"structure_string": "Ba2 Er2 Al6 Si2 N8 O6\n1.0\n3.068920 -5.315525 0.000000\n3.068920 5.315525 0.000000\n0.000000 0.000000 10.147746\nBa Er Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.553107 Ba\n0.333333 0.666667 0.053107 Ba\n0.666667 0.333333 0.937490 Er\n0.333333 0.666667 0.437490 Er\n0.165414 0.330829 0.737927 Al\n0.165414 0.834586 0.737927 Al\n0.834586 0.669171 0.237927 Al\n0.669171 0.834586 0.737927 Al\n0.834586 0.165414 0.237927 Al\n0.330829 0.165414 0.237927 Al\n0.000000 0.000000 0.000713 Si\n0.000000 0.000000 0.500713 Si\n0.000000 0.000000 0.819180 N\n0.000000 0.000000 0.319180 N\n0.154242 0.308484 0.556681 N\n0.154242 0.845758 0.556681 N\n0.845758 0.691516 0.056681 N\n0.691516 0.845758 0.556681 N\n0.845758 0.154242 0.056681 N\n0.308484 0.154242 0.056681 N\n0.489496 0.978992 0.793038 O\n0.489496 0.510504 0.793038 O\n0.510504 0.021008 0.293038 O\n0.021008 0.510504 0.793038 O\n0.510504 0.489496 0.293038 O\n0.978992 0.489496 0.293038 O\n",
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"elements": [
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],
"chemical_system": "Al-Ba-Er-N-O-Si",
"density": 5.192500432560123,
"density_atomic": 0.07853116343517748,
"volume": 331.07875730710856,
"volume_molar": 7.66847261211264,
"formula_full": "Ba2 Er2 Al6 Si2 N8 O6",
"formula_reduced": "BaErAl3SiN4O3",
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"updated_at": "2021-11-28T01:37:03.949000Z",
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},
{
"id": "mp-771039",
"created_at": "2022-09-04T14:45:17.342843Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n0.079249 -0.028384 5.128739\n8.706636 0.131441 0.163654\n0.100112 6.700134 -0.037093\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.746158 0.088274 0.240752 Na\n0.752641 0.750563 0.499431 Na\n0.225542 0.281086 0.033534 Li\n0.229313 0.274772 0.468204 Li\n0.777003 0.716318 0.958271 Li\n0.248552 0.906693 0.789533 Li\n0.229452 0.650969 0.238650 Mn\n0.783335 0.349726 0.747814 Mn\n0.723017 0.418241 0.241121 P\n0.294092 0.582660 0.749015 P\n0.719169 0.036517 0.764309 C\n0.261671 0.958145 0.253699 C\n0.277480 0.107372 0.256206 O\n0.965193 0.066070 0.762145 O\n0.544533 0.148975 0.747739 O\n0.826215 0.321370 0.065732 O\n0.835603 0.334368 0.432854 O\n0.416487 0.419668 0.243846 O\n0.194402 0.415586 0.759779 O\n0.809904 0.586783 0.222989 O\n0.597906 0.572133 0.768093 O\n0.211444 0.669804 0.553207 O\n0.180573 0.684103 0.918911 O\n0.471656 0.870379 0.249682 O\n0.038054 0.893296 0.251689 O\n0.640604 0.896129 0.782794 O\n",
"nsites": 26,
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"O"
],
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"density_atomic": 0.08694959872451935,
"volume": 299.02380668110123,
"volume_molar": 6.926013286248539,
"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
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"updated_at": "2021-11-28T01:36:57.677000Z",
"spacegroup": 1
}
]
}