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{
"id": "mp-1199449",
"created_at": "2022-09-04T14:41:17.093062Z",
"structure_string": "Mn36 Pb16 O80\n1.0\n0.000000 -0.000000 -10.185363\n0.000000 -11.558266 0.000000\n-14.238127 0.000000 0.000000\nMn Pb O\n36 16 80\ndirect\n0.665959 0.250000 0.172060 Mn\n0.834041 0.250000 0.672060 Mn\n0.334041 0.750000 0.827940 Mn\n0.165959 0.750000 0.327940 Mn\n0.584109 0.380238 0.674998 Mn\n0.915891 0.119762 0.174998 Mn\n0.415891 0.880238 0.325002 Mn\n0.084109 0.619762 0.825002 Mn\n0.415891 0.619762 0.325002 Mn\n0.084109 0.880238 0.825002 Mn\n0.584109 0.119762 0.674998 Mn\n0.915891 0.380238 0.174998 Mn\n0.579957 0.616655 0.834160 Mn\n0.920043 0.883345 0.334160 Mn\n0.420043 0.116655 0.165840 Mn\n0.079957 0.383345 0.665840 Mn\n0.420043 0.383345 0.165840 Mn\n0.079957 0.116655 0.665840 Mn\n0.579957 0.883345 0.834160 Mn\n0.920043 0.616655 0.334160 Mn\n0.833625 0.750000 0.833455 Mn\n0.666375 0.750000 0.333455 Mn\n0.166375 0.250000 0.166545 Mn\n0.333625 0.250000 0.666545 Mn\n0.673832 0.488954 0.328611 Mn\n0.826168 0.011046 0.828611 Mn\n0.326168 0.988954 0.671389 Mn\n0.173832 0.511046 0.171389 Mn\n0.326168 0.511046 0.671389 Mn\n0.173832 0.988954 0.171389 Mn\n0.673832 0.011046 0.328611 Mn\n0.826168 0.488954 0.828611 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 -0.000000 0.000000 Mn\n0.214715 0.750000 0.559206 Pb\n0.285285 0.750000 0.059206 Pb\n0.785285 0.250000 0.440794 Pb\n0.714715 0.250000 0.940794 Pb\n0.425011 0.250000 0.392897 Pb\n0.074989 0.250000 0.892897 Pb\n0.574989 0.750000 0.607103 Pb\n0.925011 0.750000 0.107103 Pb\n0.143782 0.059895 0.426378 Pb\n0.356218 0.440105 0.926378 Pb\n0.856218 0.559895 0.573622 Pb\n0.643782 0.940105 0.073622 Pb\n0.856218 0.940105 0.573622 Pb\n0.643782 0.559895 0.073622 Pb\n0.143782 0.440105 0.426378 Pb\n0.356218 0.059895 0.926378 Pb\n0.576707 0.626790 0.403444 O\n0.923293 0.873210 0.903444 O\n0.423293 0.126790 0.596556 O\n0.076707 0.373210 0.096556 O\n0.423293 0.373210 0.596556 O\n0.076707 0.126790 0.096556 O\n0.576707 0.873210 0.403444 O\n0.923293 0.626790 0.903444 O\n0.596232 0.381810 0.418586 O\n0.903768 0.118190 0.918586 O\n0.403768 0.881810 0.581414 O\n0.096232 0.618190 0.081414 O\n0.403768 0.618190 0.581414 O\n0.096232 0.881810 0.081414 O\n0.596232 0.118190 0.418586 O\n0.903768 0.381810 0.918586 O\n0.642439 0.498775 0.588991 O\n0.857561 0.001225 0.088991 O\n0.357561 0.998775 0.411009 O\n0.142439 0.501225 0.911009 O\n0.357561 0.501225 0.411009 O\n0.142439 0.998775 0.911009 O\n0.642439 0.001225 0.588991 O\n0.857561 0.498775 0.088991 O\n0.672197 0.750000 0.904148 O\n0.827803 0.750000 0.404148 O\n0.327803 0.250000 0.095852 O\n0.172197 0.250000 0.595852 O\n0.660260 0.499761 0.908799 O\n0.839740 0.000239 0.408799 O\n0.339740 -0.000239 0.091201 O\n0.160260 0.500239 0.591201 O\n0.339740 0.500239 0.091201 O\n0.160260 -0.000239 0.591201 O\n0.660260 0.000239 0.908799 O\n0.839740 0.499761 0.408799 O\n0.826930 0.250000 0.101503 O\n0.673070 0.250000 0.601503 O\n0.173070 0.750000 0.898497 O\n0.326930 0.750000 0.398497 O\n0.919906 0.369842 0.592766 O\n0.580094 0.130158 0.092766 O\n0.080094 0.869842 0.407234 O\n0.419906 0.630158 0.907234 O\n0.080094 0.630158 0.407234 O\n0.419906 0.869842 0.907234 O\n0.919906 0.130158 0.592766 O\n0.580094 0.369842 0.092766 O\n0.496898 0.250000 0.237915 O\n0.003102 0.250000 0.737915 O\n0.503102 0.750000 0.762085 O\n0.996898 0.750000 0.262085 O\n0.501032 0.750000 0.259623 O\n0.998968 0.750000 0.759623 O\n0.498968 0.250000 0.740377 O\n0.001032 0.250000 0.240377 O\n0.745642 0.132045 0.745716 O\n0.754358 0.367955 0.245716 O\n0.254358 0.632045 0.254284 O\n0.245642 0.867955 0.754284 O\n0.254358 0.867955 0.254284 O\n0.245642 0.632045 0.754284 O\n0.745642 0.367955 0.745716 O\n0.754358 0.132045 0.245716 O\n0.507943 0.502767 0.250592 O\n0.992057 0.997233 0.750592 O\n0.492057 0.002767 0.749408 O\n0.007943 0.497233 0.249408 O\n0.492057 0.497233 0.749408 O\n0.007943 0.002767 0.249408 O\n0.507943 0.997233 0.250592 O\n0.992057 0.502767 0.750592 O\n0.753042 0.623552 0.263421 O\n0.746958 0.876448 0.763421 O\n0.246958 0.123552 0.736579 O\n0.253042 0.376448 0.236579 O\n0.246958 0.376448 0.736579 O\n0.253042 0.123552 0.236579 O\n0.753042 0.876448 0.263421 O\n0.746958 0.623552 0.763421 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.511566675992543,
"density_atomic": 0.07875023749019693,
"volume": 1676.185421236752,
"volume_molar": 7.647139807990617,
"formula_full": "Mn36 Pb16 O80",
"formula_reduced": "Mn9(PbO5)4",
"formula_anonymous": "A4B9C20",
"energy": -1024.4546032,
"energy_per_atom": -7.761019721212122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.4466032,
"band_gap": 0.0358999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.688000Z",
"spacegroup": 62
},
{
"id": "mp-707955",
"created_at": "2022-09-04T14:39:37.209467Z",
"structure_string": "Ru16 C48 N8 O52\n1.0\n9.862327 0.000000 0.000000\n-4.289589 13.398944 0.000000\n-2.094092 -3.103875 16.249293\nRu C N O\n16 48 8 52\ndirect\n0.543806 0.836834 0.616504 Ru\n0.456194 0.163166 0.383496 Ru\n0.788478 0.856389 0.739081 Ru\n0.211522 0.143611 0.260919 Ru\n0.530512 0.957204 0.767825 Ru\n0.469488 0.042796 0.232175 Ru\n0.574984 0.792378 0.840151 Ru\n0.425016 0.207622 0.159849 Ru\n0.822405 0.626932 0.119591 Ru\n0.177595 0.373068 0.880409 Ru\n0.049623 0.616863 0.241132 Ru\n0.950377 0.383137 0.758868 Ru\n0.802778 0.724544 0.278732 Ru\n0.197222 0.275456 0.721268 Ru\n0.818118 0.540946 0.329199 Ru\n0.181882 0.459054 0.670801 Ru\n0.565377 0.728223 0.543182 C\n0.434623 0.271777 0.456818 C\n0.623538 0.936074 0.550691 C\n0.376462 0.063926 0.449309 C\n0.347818 0.812694 0.567364 C\n0.652182 0.187306 0.432636 C\n0.797911 0.721279 0.700719 C\n0.202089 0.278721 0.299281 C\n0.911573 0.917316 0.666515 C\n0.088427 0.082684 0.333485 C\n0.935068 0.879473 0.833836 C\n0.064932 0.120527 0.166164 C\n0.320611 0.904774 0.755420 C\n0.679389 0.095226 0.244580 C\n0.523091 0.060768 0.705381 C\n0.476909 0.939232 0.294619 C\n0.551301 0.031940 0.876510 C\n0.448699 0.968060 0.123490 C\n0.607886 0.667828 0.849805 C\n0.392114 0.332172 0.150195 C\n0.677799 0.859373 0.949833 C\n0.322201 0.140627 0.050167 C\n0.391736 0.752696 0.874637 C\n0.608264 0.247304 0.125363 C\n0.928045 0.731738 0.064683 C\n0.071955 0.268262 0.935317 C\n0.827833 0.520265 0.037540 C\n0.172167 0.479735 0.962460 C\n0.637935 0.626921 0.070360 C\n0.362065 0.373079 0.929640 C\n0.179131 0.614841 0.336461 C\n0.820869 0.385159 0.663539 C\n0.189076 0.688783 0.181144 C\n0.810924 0.311217 0.818856 C\n0.044771 0.483907 0.184993 C\n0.955229 0.516093 0.815007 C\n0.819890 0.788445 0.390432 C\n0.180110 0.211555 0.609568 C\n0.806884 0.838997 0.227448 C\n0.193116 0.161003 0.772552 C\n0.592058 0.672256 0.260662 C\n0.407942 0.327744 0.739338 C\n0.898754 0.582740 0.445583 C\n0.101246 0.417260 0.554417 C\n0.841161 0.411024 0.321735 C\n0.158839 0.588976 0.678265 C\n0.625571 0.494652 0.349051 C\n0.374429 0.505348 0.650949 C\n0.751364 0.990139 0.778102 N\n0.248636 0.009861 0.221898 N\n0.551125 0.806917 0.726083 N\n0.448875 0.193083 0.273917 N\n0.023016 0.749621 0.295667 N\n0.976984 0.250379 0.704333 N\n0.813178 0.577373 0.221505 N\n0.186822 0.422627 0.778495 N\n0.843022 0.072863 0.803031 O\n0.156978 0.927137 0.196969 O\n0.577248 0.660811 0.499107 O\n0.422752 0.339189 0.500893 O\n0.675667 0.998283 0.514507 O\n0.324333 0.001717 0.485493 O\n0.228272 0.795154 0.537043 O\n0.771728 0.204846 0.462957 O\n0.808750 0.642672 0.678835 O\n0.191250 0.357328 0.321165 O\n0.990733 0.957346 0.626373 O\n0.009267 0.042654 0.373627 O\n0.026072 0.896181 0.889878 O\n0.973928 0.103819 0.110122 O\n0.196094 0.875306 0.748289 O\n0.803906 0.124694 0.251711 O\n0.518955 0.126432 0.670935 O\n0.481045 0.873568 0.329065 O\n0.565929 0.080908 0.940877 O\n0.434071 0.919092 0.059123 O\n0.625668 0.590763 0.855137 O\n0.374332 0.409237 0.144863 O\n0.741886 0.904861 0.013841 O\n0.258114 0.095139 0.986159 O\n0.280397 0.725707 0.895316 O\n0.719603 0.274293 0.104684 O\n0.118187 0.826188 0.332429 O\n0.881813 0.173812 0.667571 O\n0.997665 0.792876 0.033308 O\n0.002335 0.207124 0.966692 O\n0.826767 0.453017 0.988312 O\n0.173233 0.546983 0.011688 O\n0.524940 0.626619 0.040188 O\n0.475060 0.373381 0.959812 O\n0.259815 0.616484 0.393981 O\n0.740185 0.383516 0.606019 O\n0.277309 0.734621 0.148593 O\n0.722691 0.265379 0.851407 O\n0.044575 0.406098 0.151495 O\n0.955425 0.593902 0.848505 O\n0.836587 0.831126 0.457388 O\n0.163413 0.168874 0.542612 O\n0.803599 0.908701 0.198416 O\n0.196401 0.091299 0.801584 O\n0.467231 0.639208 0.250375 O\n0.532769 0.360792 0.749625 O\n0.948190 0.611033 0.514810 O\n0.051810 0.388967 0.485190 O\n0.851889 0.330536 0.314126 O\n0.148111 0.669464 0.685874 O\n0.507733 0.463887 0.360394 O\n0.492267 0.536113 0.639606 O\n",
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"nelements": 4,
"elements": [
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Ru",
"density": 2.4264423935820405,
"density_atomic": 0.05774803955592262,
"volume": 2147.259040368282,
"volume_molar": 10.428303378451869,
"formula_full": "Ru16 C48 N8 O52",
"formula_reduced": "Ru4C12N2O13",
"formula_anonymous": "A2B4C12D13",
"energy": -1024.45555364,
"energy_per_atom": -8.261738335806452,
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"is_magnetic": false,
"total_magnetization": 0.0268843,
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"updated_at": "2021-11-28T01:34:34.107000Z",
"spacegroup": 2
},
{
"id": "mp-707938",
"created_at": "2022-09-04T14:48:25.623003Z",
"structure_string": "Mg4 H72 C16 S4 N32 O36\n1.0\n14.873091 0.000000 0.000000\n0.000000 9.420919 0.000000\n0.000000 8.768382 11.354827\nMg H C S N O\n4 72 16 4 32 36\ndirect\n0.824283 0.717386 0.161007 Mg\n0.675717 0.717386 0.661007 Mg\n0.175717 0.282614 0.838993 Mg\n0.324283 0.282614 0.338993 Mg\n0.995569 0.820482 0.111292 H\n0.504431 0.820482 0.611292 H\n0.004431 0.179518 0.888708 H\n0.495569 0.179518 0.388708 H\n0.978810 0.781803 0.019576 H\n0.521190 0.781803 0.519576 H\n0.021190 0.218197 0.980424 H\n0.478810 0.218197 0.480424 H\n0.664035 0.682282 0.911396 H\n0.835965 0.682282 0.411396 H\n0.335965 0.317718 0.088604 H\n0.164035 0.317718 0.588604 H\n0.689549 0.767174 0.984888 H\n0.810451 0.767174 0.484888 H\n0.310451 0.232826 0.015112 H\n0.189549 0.232826 0.515112 H\n0.738182 0.429772 0.961713 H\n0.761818 0.429772 0.461713 H\n0.261818 0.570228 0.038287 H\n0.238182 0.570228 0.538287 H\n0.826259 0.337836 0.065343 H\n0.673741 0.337836 0.565343 H\n0.173741 0.662164 0.934657 H\n0.326259 0.662164 0.434657 H\n0.070249 0.449507 0.420418 H\n0.429751 0.449507 0.920418 H\n0.929751 0.550493 0.579582 H\n0.570249 0.550493 0.079582 H\n0.017419 0.647002 0.304891 H\n0.482581 0.647002 0.804891 H\n0.982581 0.352998 0.695109 H\n0.517419 0.352998 0.195109 H\n0.985608 0.180525 0.546901 H\n0.514392 0.180525 0.046901 H\n0.014392 0.819475 0.453099 H\n0.485608 0.819475 0.953099 H\n0.877465 0.177429 0.503430 H\n0.622535 0.177429 0.003430 H\n0.122535 0.822571 0.496570 H\n0.377465 0.822571 0.996570 H\n0.809781 0.352001 0.847428 H\n0.690219 0.352001 0.347428 H\n0.190219 0.647999 0.152572 H\n0.309781 0.647999 0.652572 H\n0.856426 0.178067 0.982567 H\n0.643574 0.178067 0.482567 H\n0.143574 0.821933 0.017433 H\n0.356426 0.821933 0.517433 H\n0.697677 0.295703 0.763093 H\n0.802323 0.295703 0.263093 H\n0.302323 0.704297 0.236907 H\n0.197677 0.704297 0.736907 H\n0.659330 0.077635 0.830885 H\n0.840670 0.077635 0.330885 H\n0.340670 0.922365 0.169115 H\n0.159330 0.922365 0.669115 H\n0.610969 0.951299 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"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 F\n0.409036 0.589190 0.844449 F\n0.909036 0.410810 0.655551 F\n0.590964 0.410810 0.155551 F\n0.090964 0.589190 0.344449 F\n0.416702 0.653459 0.699946 F\n0.916702 0.346541 0.800054 F\n0.583298 0.346541 0.300054 F\n0.083298 0.653459 0.199946 F\n0.240854 0.581549 0.756732 F\n0.740854 0.418451 0.743268 F\n0.759146 0.418451 0.243268 F\n0.259146 0.581549 0.256732 F\n0.134057 0.354949 0.753830 F\n0.634057 0.645051 0.746170 F\n0.865943 0.645051 0.246170 F\n0.365943 0.354949 0.253830 F\n0.301244 0.432195 0.808670 F\n0.801244 0.567805 0.691330 F\n0.698756 0.567805 0.191330 F\n0.198756 0.432195 0.308670 F\n0.075763 0.507980 0.702281 F\n0.575763 0.492020 0.797719 F\n0.924237 0.492020 0.297719 F\n0.424237 0.507980 0.202281 F\n0.249789 0.443756 0.660075 F\n0.749789 0.556244 0.839925 F\n0.750211 0.556244 0.339925 F\n0.250211 0.443756 0.160075 F\n0.125232 0.492681 0.851225 F\n0.625232 0.507319 0.648775 F\n0.874768 0.507319 0.148775 F\n0.374768 0.492681 0.351225 F\n0.733954 0.916119 0.748273 F\n0.233954 0.083881 0.751727 F\n0.266046 0.083881 0.251727 F\n0.766046 0.916119 0.248273 F\n0.816658 0.143605 0.715082 F\n0.316658 0.856395 0.784918 F\n0.183342 0.856395 0.284918 F\n0.683342 0.143605 0.215082 F\n0.856930 0.028389 0.820594 F\n0.356930 0.971611 0.679406 F\n0.143070 0.971611 0.179406 F\n0.643070 0.028389 0.320594 F\n0.691195 0.032468 0.644521 F\n0.191195 0.967532 0.855479 F\n0.308805 0.967532 0.355479 F\n0.808805 0.032468 0.144521 F\n0.670081 0.067614 0.797980 F\n0.170081 0.932386 0.702020 F\n0.329919 0.932386 0.202020 F\n0.829919 0.067614 0.297980 F\n0.879685 0.989200 0.669126 F\n0.379685 0.010800 0.830874 F\n0.120315 0.010800 0.330874 F\n0.620315 0.989200 0.169126 F\n0.684149 0.276597 0.048010 F\n0.184149 0.723403 0.451990 F\n0.315851 0.723403 0.951990 F\n0.815851 0.276597 0.548010 F\n0.734552 0.257012 0.831297 F\n0.234552 0.742988 0.668703 F\n0.265448 0.742988 0.168703 F\n0.765448 0.257012 0.331297 F\n0.796372 0.361976 0.948133 F\n0.296372 0.638024 0.551867 F\n0.203628 0.638024 0.051867 F\n0.703628 0.361976 0.448133 F\n0.621757 0.171187 0.932354 F\n0.121757 0.828813 0.567646 F\n0.378243 0.828813 0.067646 F\n0.878243 0.171187 0.432354 F\n0.815565 0.193201 0.957470 F\n0.315565 0.806799 0.542530 F\n0.184435 0.806799 0.042530 F\n0.684435 0.193201 0.457470 F\n0.602707 0.339867 0.920540 F\n0.102707 0.660133 0.579460 F\n0.397293 0.660133 0.079460 F\n0.897293 0.339867 0.420540 F\n0.184386 0.310127 0.981115 F\n0.684386 0.689873 0.518885 F\n0.815614 0.689873 0.018885 F\n0.315614 0.310127 0.481115 F\n0.393090 0.162790 0.925719 F\n0.893090 0.837210 0.574281 F\n0.606910 0.837210 0.074281 F\n0.106910 0.162790 0.425719 F\n0.373406 0.331208 0.941112 F\n0.873406 0.668792 0.558888 F\n0.626594 0.668792 0.058888 F\n0.126594 0.331208 0.441112 F\n0.201601 0.140301 0.962737 F\n0.701601 0.859699 0.537263 F\n0.798399 0.859699 0.037263 F\n0.298399 0.140301 0.462737 F\n0.250730 0.240900 0.847128 F\n0.750730 0.759100 0.652872 F\n0.749270 0.759100 0.152872 F\n0.249270 0.240900 0.347128 F\n0.326023 0.230414 0.058415 F\n0.826023 0.769586 0.441585 F\n0.673977 0.769586 0.941585 F\n0.173977 0.230414 0.558415 F\n0.990335 0.827785 0.901177 F\n0.490335 0.172215 0.598823 F\n0.009665 0.172215 0.098823 F\n0.509665 0.827785 0.401177 F\n0.966002 0.684811 0.720970 F\n0.466002 0.315189 0.779030 F\n0.033998 0.315189 0.279030 F\n0.533998 0.684811 0.220970 F\n0.113944 0.731746 0.817308 F\n0.613944 0.268254 0.682692 F\n0.886056 0.268254 0.182692 F\n0.386056 0.731746 0.317308 F\n0.840205 0.779627 0.810275 F\n0.340205 0.220373 0.689725 F\n0.159795 0.220373 0.189725 F\n0.659795 0.779627 0.310275 F\n0.950011 0.663728 0.873836 F\n0.450011 0.336272 0.626164 F\n0.049989 0.336272 0.126164 F\n0.549989 0.663728 0.373836 F\n0.000763 0.851840 0.746986 F\n0.500763 0.148160 0.753014 F\n0.999237 0.148160 0.253014 F\n0.499237 0.851840 0.246986 F\n0.613569 0.987866 0.473511 Se\n0.113569 0.012134 0.026489 Se\n0.386431 0.012134 0.526489 Se\n0.886431 0.987866 0.973511 Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"Se",
"Sb"
],
"chemical_system": "F-Sb-Se",
"density": 3.735481531083782,
"density_atomic": 0.05434178848519922,
"volume": 3827.6252180520673,
"volume_molar": 11.08197011520925,
"formula_full": "Sb36 Se16 F156",
"formula_reduced": "Sb9Se4F39",
"formula_anonymous": "A4B9C39",
"energy": -1024.93168621,
"energy_per_atom": -4.927556183701923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -945.3076862100002,
"band_gap": 1.9267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
"id": "mp-707720",
"created_at": "2022-09-04T14:41:46.924764Z",
"structure_string": "Mg2 H80 C20 Br4 N40 O20\n1.0\n7.201742 0.000000 0.000000\n0.000000 9.871485 0.000000\n0.000000 1.636671 24.000630\nMg H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.738713 0.771170 0.993996 H\n0.238713 0.228830 0.506004 H\n0.261287 0.228830 0.006004 H\n0.761287 0.771170 0.493996 H\n0.620659 0.679658 0.944655 H\n0.120659 0.320342 0.555345 H\n0.379341 0.320342 0.055345 H\n0.879341 0.679658 0.444655 H\n0.696945 0.733606 0.849219 H\n0.196945 0.266394 0.650781 H\n0.303055 0.266394 0.150781 H\n0.803055 0.733606 0.349219 H\n0.782979 0.892504 0.830812 H\n0.282979 0.107496 0.669188 H\n0.217021 0.107496 0.169188 H\n0.717021 0.892504 0.330812 H\n0.669277 0.737798 0.128116 H\n0.169277 0.262202 0.371884 H\n0.330723 0.262202 0.871884 H\n0.830723 0.737798 0.628116 H\n0.572810 0.863885 0.165956 H\n0.072810 0.136115 0.334044 H\n0.427190 0.136115 0.834044 H\n0.927190 0.863885 0.665956 H\n0.578490 0.092244 0.127248 H\n0.078490 0.907756 0.372752 H\n0.421510 0.907756 0.872752 H\n0.921510 0.092244 0.627248 H\n0.708758 0.130004 0.066890 H\n0.208758 0.869996 0.433110 H\n0.291242 0.869996 0.933110 H\n0.791242 0.130004 0.566890 H\n0.338347 0.601998 0.000335 H\n0.838347 0.398002 0.499665 H\n0.661653 0.398002 0.999665 H\n0.161653 0.601998 0.500335 H\n0.343490 0.570490 0.072466 H\n0.843490 0.429510 0.427534 H\n0.656510 0.429510 0.927534 H\n0.156510 0.570490 0.572466 H\n0.077090 0.852365 0.103861 H\n0.577090 0.147635 0.396139 H\n0.922910 0.147635 0.896139 H\n0.422910 0.852365 0.603861 H\n0.145119 0.688059 0.129205 H\n0.645119 0.311941 0.370795 H\n0.854881 0.311941 0.870795 H\n0.354881 0.688059 0.629205 H\n0.305185 0.499348 0.315409 H\n0.805185 0.500652 0.184591 H\n0.694815 0.500652 0.684591 H\n0.194815 0.499348 0.815409 H\n0.071331 0.500492 0.329904 H\n0.571331 0.499508 0.170096 H\n0.928669 0.499508 0.670096 H\n0.428669 0.500492 0.829904 H\n0.436505 0.633138 0.441341 H\n0.936505 0.366862 0.058659 H\n0.563495 0.366862 0.558659 H\n0.063495 0.633138 0.941341 H\n0.515002 0.570059 0.379284 H\n0.015002 0.429941 0.120716 H\n0.484998 0.429941 0.620716 H\n0.984998 0.570059 0.879284 H\n0.989841 0.281277 0.760053 H\n0.489841 0.718723 0.739947 H\n0.010159 0.718723 0.239947 H\n0.510159 0.281277 0.260053 H\n0.107824 0.125334 0.761675 H\n0.607824 0.874666 0.738325 H\n0.892176 0.874666 0.238325 H\n0.392176 0.125334 0.261675 H\n0.543926 0.126424 0.747441 H\n0.043926 0.873576 0.752559 H\n0.456074 0.873576 0.252559 H\n0.956074 0.126424 0.247441 H\n0.660454 0.281221 0.757772 H\n0.160454 0.718779 0.742228 H\n0.339546 0.718779 0.242228 H\n0.839546 0.281221 0.257772 H\n0.779467 0.842436 0.914597 C\n0.279467 0.157564 0.585403 C\n0.220533 0.157564 0.085403 C\n0.720533 0.842436 0.414597 C\n0.705025 0.930809 0.092273 C\n0.205025 0.069191 0.407727 C\n0.294975 0.069191 0.907727 C\n0.794975 0.930809 0.592273 C\n0.200558 0.742185 0.045951 C\n0.700558 0.257815 0.454049 C\n0.799442 0.257815 0.954049 C\n0.299442 0.742185 0.545951 C\n0.232236 0.554866 0.393842 C\n0.732236 0.445134 0.106158 C\n0.767764 0.445134 0.606158 C\n0.267764 0.554866 0.893842 C\n0.825897 0.109480 0.755962 C\n0.325897 0.890520 0.744038 C\n0.174103 0.890520 0.244038 C\n0.674103 0.109480 0.255962 C\n0.773733 0.521685 0.801563 Br\n0.273733 0.478315 0.698437 Br\n0.226267 0.478315 0.198437 Br\n0.726267 0.521685 0.301563 Br\n0.724591 0.745313 0.953741 N\n0.224591 0.254687 0.546259 N\n0.275409 0.254687 0.046259 N\n0.775409 0.745313 0.453741 N\n0.721275 0.829975 0.861066 N\n0.221275 0.170025 0.638934 N\n0.278725 0.170025 0.138934 N\n0.778725 0.829975 0.361066 N\n0.634484 0.836964 0.130392 N\n0.134484 0.163036 0.369608 N\n0.365516 0.163036 0.869608 N\n0.865516 0.836964 0.630392 N\n0.676598 0.063442 0.099981 N\n0.176598 0.936558 0.400019 N\n0.323402 0.936558 0.900019 N\n0.823402 0.063442 0.599981 N\n0.290623 0.624510 0.038860 N\n0.790623 0.375490 0.461140 N\n0.709377 0.375490 0.961140 N\n0.209377 0.624510 0.538860 N\n0.139739 0.762691 0.097810 N\n0.639739 0.237309 0.402190 N\n0.860261 0.237309 0.902190 N\n0.360261 0.762691 0.597810 N\n0.204023 0.493025 0.345028 N\n0.704023 0.506975 0.154972 N\n0.795977 0.506975 0.654972 N\n0.295977 0.493025 0.845028 N\n0.410217 0.581193 0.407301 N\n0.910217 0.418807 0.092699 N\n0.589783 0.418807 0.592699 N\n0.089783 0.581193 0.907301 N\n0.985597 0.178221 0.763501 N\n0.485597 0.821779 0.736499 N\n0.014403 0.821779 0.236499 N\n0.514403 0.178221 0.263501 N\n0.664396 0.179502 0.753149 N\n0.164396 0.820498 0.746851 N\n0.335604 0.820498 0.246851 N\n0.835604 0.179502 0.253149 N\n0.879126 0.941712 0.926754 O\n0.379126 0.058288 0.573246 O\n0.120874 0.058288 0.073246 O\n0.620874 0.941712 0.426754 O\n0.798004 0.893437 0.050954 O\n0.298004 0.106563 0.449046 O\n0.201996 0.106563 0.949046 O\n0.701996 0.893437 0.550954 O\n0.171638 0.827880 0.004725 O\n0.671638 0.172120 0.495275 O\n0.828362 0.172120 0.995275 O\n0.328362 0.827880 0.504725 O\n0.097571 0.578228 0.425198 O\n0.597571 0.421772 0.074802 O\n0.902429 0.421772 0.574802 O\n0.402429 0.578228 0.925198 O\n0.827729 0.980888 0.752615 O\n0.327729 0.019112 0.747385 O\n0.172271 0.019112 0.247385 O\n0.672271 0.980888 0.252615 O\n",
"nsites": 166,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-Mg-N-O",
"density": 1.527288268907696,
"density_atomic": 0.09728937142011834,
"volume": 1706.2501029344,
"volume_molar": 6.1899266817081,
"formula_full": "Mg2 H80 C20 Br4 N40 O20",
"formula_reduced": "MgH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1025.26757969,
"energy_per_atom": -6.176310721024096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -994.95157969,
"band_gap": 4.8406,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1381133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.528000Z",
"spacegroup": 14
},
{
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{
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"elements": [
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"density": 4.621400841799303,
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"formula_full": "Sr20 Ca12 Fe16 Co16 O80",
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"updated_at": "2021-11-28T01:38:29.926000Z",
"spacegroup": 1
},
{
"id": "mp-863300",
"created_at": "2022-09-04T14:45:59.085220Z",
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"formula_full": "Na4 V2 Si2 W24 O108",
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}
]
}