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{
"id": "mp-1194779",
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"structure_string": "Cu8 H24 C24 O32\n1.0\n9.964070 0.000000 0.000000\n0.000000 6.317902 0.000000\n0.000000 1.392139 15.000957\nCu H C O\n8 24 24 32\ndirect\n0.751535 0.785174 0.155239 Cu\n0.251535 0.214826 0.344761 Cu\n0.248465 0.214826 0.844761 Cu\n0.748465 0.785174 0.655239 Cu\n0.619016 0.612764 0.341098 Cu\n0.119016 0.387236 0.158902 Cu\n0.380984 0.387236 0.658902 Cu\n0.880984 0.612764 0.841098 Cu\n0.642138 0.416788 0.622549 H\n0.142138 0.583212 0.877451 H\n0.357862 0.583212 0.377451 H\n0.857862 0.416788 0.122549 H\n0.581577 0.576726 0.545967 H\n0.081577 0.423274 0.954033 H\n0.418423 0.423274 0.454033 H\n0.918423 0.576726 0.045967 H\n0.554938 0.140783 0.100513 H\n0.054938 0.859217 0.399487 H\n0.445062 0.859217 0.899487 H\n0.945062 0.140783 0.600513 H\n0.448489 0.355487 0.067430 H\n0.948489 0.644513 0.432570 H\n0.551511 0.644513 0.932570 H\n0.051511 0.355487 0.567430 H\n0.363129 0.872240 0.103910 H\n0.863129 0.127760 0.396090 H\n0.636871 0.127760 0.896090 H\n0.136871 0.872240 0.603910 H\n0.210958 0.931735 0.159590 H\n0.710958 0.068265 0.340410 H\n0.789042 0.068265 0.840410 H\n0.289042 0.931735 0.659590 H\n0.375807 0.147995 0.180985 C\n0.875807 0.852005 0.319014 C\n0.624193 0.852005 0.819014 C\n0.124193 0.147995 0.680986 C\n0.489290 0.261443 0.126456 C\n0.989290 0.738557 0.373544 C\n0.510710 0.738557 0.873544 C\n0.010710 0.261443 0.626456 C\n0.297405 0.000961 0.121590 C\n0.797405 0.999039 0.378410 C\n0.702595 0.999039 0.878410 C\n0.202595 0.000961 0.621590 C\n0.434964 0.994427 0.257025 C\n0.934964 0.005573 0.242975 C\n0.565036 0.005573 0.742975 C\n0.065036 0.994427 0.757025 C\n0.577946 0.407360 0.175597 C\n0.077946 0.592640 0.324403 C\n0.422054 0.592640 0.824403 C\n0.922054 0.407360 0.675597 C\n0.248083 0.124328 0.037472 C\n0.748083 0.875672 0.462528 C\n0.751917 0.875672 0.962528 C\n0.251917 0.124328 0.537472 C\n0.557816 0.467809 0.595474 O\n0.057816 0.532191 0.904526 O\n0.442184 0.532191 0.404526 O\n0.942184 0.467809 0.095474 O\n0.288411 0.295937 0.218322 O\n0.788411 0.704063 0.281678 O\n0.711589 0.704063 0.781678 O\n0.211589 0.295937 0.718322 O\n0.382101 0.996412 0.334950 O\n0.882101 0.003588 0.165050 O\n0.617899 0.003588 0.665050 O\n0.117899 0.996412 0.834950 O\n0.525470 0.867149 0.239955 O\n0.025470 0.132851 0.260045 O\n0.474530 0.132851 0.760045 O\n0.974530 0.867149 0.739955 O\n0.579621 0.388433 0.260216 O\n0.079621 0.611567 0.239784 O\n0.420379 0.611567 0.739784 O\n0.920379 0.388433 0.760216 O\n0.648197 0.539039 0.124981 O\n0.148197 0.460961 0.375019 O\n0.351803 0.460961 0.875019 O\n0.851803 0.539039 0.624981 O\n0.291632 0.071901 0.963630 O\n0.791632 0.928099 0.536370 O\n0.708368 0.928099 0.036370 O\n0.208368 0.071901 0.463630 O\n0.166462 0.280212 0.043941 O\n0.666462 0.719788 0.456059 O\n0.833538 0.719788 0.956059 O\n0.333538 0.280212 0.543941 O\n",
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"density": 2.3436038842391618,
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"volume": 944.3405117981165,
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"formula_full": "Cu8 H24 C24 O32",
"formula_reduced": "CuH3C3O4",
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"updated_at": "2021-11-28T01:37:14.350000Z",
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{
"id": "mp-606304",
"created_at": "2022-09-04T14:48:19.086824Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.269857 0.000000 0.000000\n0.000000 7.435842 0.000000\n0.000000 5.504888 13.615613\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.033290 0.991545 0.748861 H\n0.227494 0.490351 0.303491 H\n0.164098 0.496445 0.624867 H\n0.466710 0.991545 0.248861 H\n0.599390 0.891964 0.661090 H\n0.835902 0.503555 0.375133 H\n0.138393 0.904037 0.863399 H\n0.772506 0.509649 0.696509 H\n0.400610 0.108036 0.338910 H\n0.310854 0.408095 0.354499 H\n0.810854 0.591905 0.145501 H\n0.839091 0.768867 0.788935 H\n0.533290 0.008455 0.751139 H\n0.861607 0.095963 0.136601 H\n0.727494 0.509649 0.196509 H\n0.099390 0.108036 0.838910 H\n0.787404 0.941527 0.400484 H\n0.339091 0.231133 0.711065 H\n0.212596 0.058473 0.599516 H\n0.272506 0.490351 0.803491 H\n0.966710 0.008455 0.251139 H\n0.664098 0.503555 0.875133 H\n0.287404 0.058473 0.099516 H\n0.689146 0.591905 0.645501 H\n0.335902 0.496445 0.124867 H\n0.160909 0.231133 0.211065 H\n0.638393 0.095963 0.636601 H\n0.900610 0.891964 0.161090 H\n0.660909 0.768867 0.288935 H\n0.712596 0.941527 0.900484 H\n0.189146 0.408095 0.854499 H\n0.361607 0.904037 0.363399 H\n0.887790 0.460540 0.426207 C\n0.641491 0.863304 0.151352 C\n0.858509 0.863304 0.651352 C\n0.358509 0.136696 0.848648 C\n0.387790 0.539460 0.073793 C\n0.112210 0.539460 0.573793 C\n0.141491 0.136696 0.348648 C\n0.612210 0.460540 0.926207 C\n0.650219 0.280895 0.418540 S\n0.748032 0.995984 0.313837 S\n0.349781 0.719105 0.581460 S\n0.849781 0.280895 0.918540 S\n0.248032 0.004016 0.186163 S\n0.251968 0.004016 0.686163 S\n0.150219 0.719105 0.081460 S\n0.751968 0.995984 0.813837 S\n0.801613 0.780423 0.848301 N\n0.198387 0.219577 0.151699 N\n0.698387 0.780423 0.348301 N\n0.301613 0.219577 0.651699 N\n0.248277 0.382302 0.857620 O\n0.028919 0.391544 0.789143 O\n0.585659 0.028391 0.647981 O\n0.751723 0.617698 0.142380 O\n0.272370 0.730786 0.637720 O\n0.596729 0.446538 0.360419 O\n0.096729 0.553462 0.139581 O\n0.069883 0.311212 0.869062 O\n0.695509 0.661919 0.433777 O\n0.772370 0.269214 0.862280 O\n0.727630 0.269214 0.362280 O\n0.227630 0.730786 0.137720 O\n0.748277 0.617698 0.642380 O\n0.403271 0.553462 0.639581 O\n0.085659 0.971609 0.852019 O\n0.971081 0.608456 0.210857 O\n0.898114 0.088724 0.933973 O\n0.304491 0.338081 0.566223 O\n0.601886 0.088724 0.433973 O\n0.251723 0.382302 0.357620 O\n0.398114 0.911276 0.566027 O\n0.430117 0.311212 0.369062 O\n0.804491 0.661919 0.933777 O\n0.471081 0.391544 0.289143 O\n0.101886 0.911276 0.066027 O\n0.914341 0.028391 0.147981 O\n0.903271 0.446538 0.860419 O\n0.569883 0.688788 0.630938 O\n0.930117 0.688788 0.130938 O\n0.528919 0.608456 0.710857 O\n0.414341 0.971609 0.352019 O\n0.195509 0.338081 0.066223 O\n0.555575 0.604539 0.904697 F\n0.993619 0.004168 0.698163 F\n0.575947 0.299900 0.921395 F\n0.137963 0.579950 0.480468 F\n0.679369 0.029235 0.099941 F\n0.075947 0.700100 0.578605 F\n0.320631 0.970765 0.900059 F\n0.493619 0.995832 0.801837 F\n0.637963 0.420050 0.019532 F\n0.444425 0.395461 0.095303 F\n0.006381 0.995832 0.301837 F\n0.055575 0.395461 0.595303 F\n0.900945 0.817533 0.587608 F\n0.099055 0.182467 0.412392 F\n0.424053 0.700100 0.078605 F\n0.179369 0.970765 0.400059 F\n0.820631 0.029235 0.599941 F\n0.506381 0.004168 0.198163 F\n0.944425 0.604539 0.404697 F\n0.362037 0.579950 0.980468 F\n0.400945 0.182467 0.912392 F\n0.862037 0.420050 0.519532 F\n0.599055 0.817533 0.087608 F\n0.924053 0.299900 0.421395 F\n",
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{
"id": "mp-1196302",
"created_at": "2022-09-04T14:39:08.646243Z",
"structure_string": "Mn4 Te16 H72 N24\n1.0\n18.655937 0.000000 0.000000\n0.000000 9.075539 0.000000\n0.000000 7.798688 10.005671\nMn Te H N\n4 16 72 24\ndirect\n0.843903 0.748697 0.206222 Mn\n0.656097 0.748697 0.706222 Mn\n0.156097 0.251303 0.793778 Mn\n0.343903 0.251303 0.293778 Mn\n0.667536 0.168195 0.181265 Te\n0.832464 0.168195 0.681265 Te\n0.332464 0.831805 0.818735 Te\n0.167536 0.831805 0.318735 Te\n0.554412 0.030239 0.117004 Te\n0.945588 0.030239 0.617004 Te\n0.445588 0.969761 0.882996 Te\n0.054412 0.969761 0.382996 Te\n0.540998 0.650417 0.328387 Te\n0.959002 0.650417 0.828387 Te\n0.459002 0.349583 0.671613 Te\n0.040998 0.349583 0.171613 Te\n0.606114 0.429546 0.257486 Te\n0.893886 0.429546 0.757486 Te\n0.393886 0.570454 0.742514 Te\n0.106114 0.570454 0.242514 Te\n0.725693 0.973226 0.061113 H\n0.774307 0.973226 0.561113 H\n0.274307 0.026774 0.938887 H\n0.225693 0.026774 0.438887 H\n0.769052 0.945158 0.960815 H\n0.730948 0.945158 0.460815 H\n0.230948 0.054842 0.039185 H\n0.269052 0.054842 0.539185 H\n0.714194 0.779622 0.079118 H\n0.785806 0.779622 0.579118 H\n0.285806 0.220378 0.920882 H\n0.214194 0.220378 0.420882 H\n0.779125 0.581479 0.457561 H\n0.720875 0.581479 0.957561 H\n0.220875 0.418521 0.542439 H\n0.279125 0.418521 0.042439 H\n0.733009 0.775762 0.345016 H\n0.766991 0.775762 0.845016 H\n0.266991 0.224238 0.654984 H\n0.233009 0.224238 0.154984 H\n0.718735 0.583544 0.361861 H\n0.781265 0.583544 0.861861 H\n0.281265 0.416456 0.638139 H\n0.218735 0.416456 0.138139 H\n0.835670 0.359325 0.354039 H\n0.664330 0.359325 0.854039 H\n0.164330 0.640675 0.645961 H\n0.335670 0.640675 0.145961 H\n0.779518 0.445755 0.229040 H\n0.720482 0.445755 0.729040 H\n0.220482 0.554245 0.770960 H\n0.279518 0.554245 0.270960 H\n0.866994 0.436540 0.206964 H\n0.633006 0.436540 0.706964 H\n0.133006 0.563460 0.793036 H\n0.366994 0.563460 0.293036 H\n0.949234 0.716752 0.377608 H\n0.550766 0.716752 0.877608 H\n0.050766 0.283248 0.622392 H\n0.449234 0.283248 0.122392 H\n0.909380 0.512833 0.457434 H\n0.590620 0.512833 0.957434 H\n0.090620 0.487167 0.542566 H\n0.409380 0.487167 0.042566 H\n0.971913 0.576342 0.343415 H\n0.528087 0.576342 0.843415 H\n0.028087 0.423658 0.656585 H\n0.471913 0.423658 0.156585 H\n0.918607 0.970897 0.963144 H\n0.581393 0.970897 0.463144 H\n0.081393 0.029103 0.036856 H\n0.418607 0.029103 0.536856 H\n0.973707 0.802733 0.079035 H\n0.526293 0.802733 0.579035 H\n0.026293 0.197267 0.920965 H\n0.473707 0.197267 0.420965 H\n0.916287 0.762644 0.001582 H\n0.583713 0.762644 0.501582 H\n0.083713 0.237356 0.998418 H\n0.416287 0.237356 0.498418 H\n0.872844 0.137833 0.057907 H\n0.627156 0.137833 0.557907 H\n0.127156 0.862167 0.942093 H\n0.372844 0.862167 0.442093 H\n0.821178 0.072949 0.184708 H\n0.678822 0.072949 0.684708 H\n0.178822 0.927051 0.815292 H\n0.321178 0.927051 0.315292 H\n0.908507 0.032374 0.207458 H\n0.591493 0.032374 0.707458 H\n0.091493 0.967626 0.792542 H\n0.408507 0.967626 0.292542 H\n0.751994 0.876996 0.057451 N\n0.748006 0.876996 0.557451 N\n0.248006 0.123004 0.942549 N\n0.251994 0.123004 0.442549 N\n0.758241 0.661749 0.362891 N\n0.741759 0.661749 0.862891 N\n0.241759 0.338251 0.637109 N\n0.258241 0.338251 0.137109 N\n0.829875 0.462467 0.253133 N\n0.670125 0.462467 0.753133 N\n0.170125 0.537533 0.746867 N\n0.329875 0.537533 0.246867 N\n0.928394 0.623542 0.365277 N\n0.571606 0.623542 0.865277 N\n0.071606 0.376458 0.634723 N\n0.428394 0.376458 0.134723 N\n0.922244 0.831080 0.042059 N\n0.577756 0.831080 0.542059 N\n0.077756 0.168920 0.957941 N\n0.422244 0.168920 0.457941 N\n0.864758 0.032600 0.158463 N\n0.635242 0.032600 0.658463 N\n0.135242 0.967400 0.841537 N\n0.364758 0.967400 0.341537 N\n",
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{
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"id": "mp-677670",
"created_at": "2022-09-04T14:45:27.242347Z",
"structure_string": "Na8 Al8 Si12 H16 O48\n1.0\n8.722281 0.000000 0.000000\n-3.844863 -7.914924 0.000000\n-3.135528 0.497911 -15.741304\nNa Al Si H O\n8 8 12 16 48\ndirect\n0.391522 0.471330 0.846101 Na\n0.338035 0.979754 0.825532 Na\n0.622461 0.965019 0.734304 Na\n0.427603 0.361528 0.464475 Na\n0.077857 0.820329 0.301262 Na\n0.547154 0.955113 0.298520 Na\n0.803684 0.479496 0.494720 Na\n0.967186 0.484467 0.050350 Na\n0.722196 0.386164 0.828328 Al\n0.046741 0.301360 0.560005 Al\n0.324062 0.652332 0.648044 Al\n0.532439 0.316462 0.081738 Al\n0.138191 0.175698 0.034650 Al\n0.310269 0.475622 0.164015 Al\n0.567767 0.785123 0.500402 Al\n0.527113 0.677519 0.049875 Al\n0.951216 0.054181 0.862907 Si\n0.093505 0.054129 0.450734 Si\n0.755464 0.957593 0.958160 Si\n0.424142 0.186970 0.670794 Si\n0.352105 0.132233 0.190222 Si\n0.728910 0.375313 0.283603 Si\n0.809646 0.849374 0.423685 Si\n0.048154 0.908684 0.638515 Si\n0.917099 0.742364 0.746929 Si\n0.093788 0.632023 0.888284 Si\n0.687570 0.693306 0.234155 Si\n0.160367 0.614662 0.454241 Si\n0.077080 0.755843 0.941078 H\n0.254582 0.037404 0.446838 H\n0.894347 0.364407 0.288439 H\n0.614706 0.209431 0.581707 H\n0.929939 0.967494 0.585014 H\n0.084420 0.365834 0.724682 H\n0.447364 0.610682 0.334271 H\n0.624158 0.147629 0.941939 H\n0.402743 0.346478 0.672462 H\n0.087028 0.820333 0.575035 H\n0.127018 0.534872 0.230173 H\n0.866142 0.956469 0.100172 H\n0.212109 0.266751 0.287558 H\n0.569402 0.606511 0.728631 H\n0.143834 0.352801 0.055253 H\n0.259569 0.847069 0.072777 H\n0.486781 0.597562 0.250401 O\n0.051185 0.720824 0.432971 O\n0.296511 0.655014 0.897653 O\n0.135380 0.134178 0.928842 O\n0.143652 0.453374 0.644273 O\n0.561753 0.205461 0.767485 O\n0.090719 0.335713 0.788874 O\n0.489278 0.655381 0.732366 O\n0.407326 0.993423 0.631483 O\n0.331690 0.549843 0.967716 O\n0.030113 0.423793 0.471689 O\n0.661408 0.759097 0.972788 O\n0.236188 0.731803 0.057370 O\n0.253112 0.642943 0.367170 O\n0.323983 0.844328 0.684911 O\n0.159919 0.197780 0.527657 O\n0.608876 0.029727 0.954257 O\n0.653394 0.888842 0.604743 O\n0.383475 0.714992 0.112220 O\n0.263152 0.255715 0.199975 O\n0.916648 0.031124 0.051950 O\n0.198478 0.288630 0.345979 O\n0.347177 0.676953 0.532617 O\n0.323033 0.126433 0.079831 O\n0.413506 0.616369 0.393699 O\n0.587450 0.318878 0.915985 O\n0.930198 0.451025 0.896247 O\n0.112142 0.470544 0.178883 O\n0.710214 0.684522 0.483351 O\n0.296696 0.957318 0.232830 O\n0.751893 0.564374 0.762559 O\n0.675233 0.936579 0.427236 O\n0.709704 0.794807 0.144881 O\n0.784654 0.064311 0.632104 O\n0.212988 0.069543 0.697214 O\n0.552383 0.274211 0.592923 O\n0.089347 0.713200 0.793900 O\n0.473058 0.474023 0.097209 O\n0.652046 0.233570 0.363483 O\n0.815441 0.182464 0.564429 O\n0.912322 0.890227 0.806890 O\n0.606145 0.387034 0.352528 O\n0.575564 0.248043 0.193094 O\n0.673433 0.371203 0.007952 O\n0.919343 0.198467 0.797785 O\n0.780790 0.564098 0.235956 O\n0.792564 0.815479 0.319230 O\n0.043766 0.128619 0.353833 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.3239710601353303,
"density_atomic": 0.08465844714503021,
"volume": 1086.7196730220296,
"volume_molar": 7.113455258260692,
"formula_full": "Na8 Al8 Si12 H16 O48",
"formula_reduced": "Na2Al2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -576.60911674,
"energy_per_atom": -6.267490399347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.63311674,
"band_gap": 1.9221000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.152000Z",
"spacegroup": 1
}
]
}