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{
"id": "mp-1199420",
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"structure_string": "Co2 P4 H72 C24 Br4 N12 O4\n1.0\n0.000000 -8.651164 0.000000\n-12.478118 -4.325582 0.000000\n-2.180950 -4.325582 -13.108680\nCo P H C Br N O\n2 4 72 24 4 12 4\ndirect\n0.324591 0.750000 0.250000 Co\n0.675409 0.250000 0.750000 Co\n0.459048 0.746214 0.453864 P\n0.659126 0.753786 0.046136 P\n0.540952 0.253786 0.546136 P\n0.340874 0.246214 0.953864 P\n0.617298 0.975017 0.326306 H\n0.918620 0.524983 0.173694 H\n0.382702 0.024983 0.673694 H\n0.081380 0.475017 0.826306 H\n0.677833 0.841224 0.299209 H\n0.818266 0.658776 0.200791 H\n0.322167 0.158776 0.700791 H\n0.181734 0.341224 0.799209 H\n0.492409 0.936602 0.267443 H\n0.696454 0.563398 0.232557 H\n0.507591 0.063398 0.732557 H\n0.303546 0.436602 0.767443 H\n0.225177 0.982395 0.417088 H\n0.624659 0.517605 0.082912 H\n0.774823 0.017605 0.582912 H\n0.375341 0.482395 0.917088 H\n0.260604 0.940721 0.542286 H\n0.743611 0.559279 0.957714 H\n0.739396 0.059279 0.457714 H\n0.256389 0.440721 0.042286 H\n0.362492 0.034378 0.452622 H\n0.849492 0.465622 0.047378 H\n0.637508 0.965622 0.547378 H\n0.150508 0.534378 0.952622 H\n0.708876 0.510795 0.538466 H\n0.758137 0.989205 0.961534 H\n0.291124 0.489205 0.461534 H\n0.241863 0.010795 0.038466 H\n0.617394 0.534057 0.433598 H\n0.585048 0.965943 0.066402 H\n0.382606 0.465943 0.566402 H\n0.414952 0.034057 0.933598 H\n0.831564 0.535245 0.410535 H\n0.777344 0.964755 0.089465 H\n0.168436 0.464755 0.589465 H\n0.222656 0.035245 0.910535 H\n0.897813 0.683469 0.441291 H\n0.022572 0.816531 0.058709 H\n0.102187 0.316531 0.558709 H\n0.977428 0.183469 0.941291 H\n0.735615 0.798118 0.484595 H\n0.018329 0.701882 0.015405 H\n0.264385 0.201882 0.515405 H\n0.981671 0.298118 0.984595 H\n0.778133 0.672605 0.571006 H\n0.021744 0.827395 0.928994 H\n0.221867 0.327395 0.428994 H\n0.978256 0.172605 0.071006 H\n0.314583 0.665723 0.720326 H\n0.700632 0.834277 0.779674 H\n0.685417 0.334277 0.279674 H\n0.299368 0.165723 0.220326 H\n0.499864 0.706409 0.651152 H\n0.857425 0.793591 0.848848 H\n0.500136 0.293591 0.348848 H\n0.142575 0.206409 0.151152 H\n0.305308 0.806861 0.688496 H\n0.800664 0.693139 0.811504 H\n0.694692 0.193139 0.311504 H\n0.199336 0.306861 0.188496 H\n0.067767 0.827975 0.599748 H\n0.495489 0.672025 0.900252 H\n0.932233 0.172025 0.400252 H\n0.504511 0.327975 0.099748 H\n0.121512 0.744746 0.504782 H\n0.371040 0.755254 0.995218 H\n0.878488 0.255254 0.495218 H\n0.628960 0.244746 0.004782 H\n0.098438 0.684691 0.636161 H\n0.419290 0.815309 0.863839 H\n0.901562 0.315309 0.363839 H\n0.580710 0.184691 0.136161 H\n0.568983 0.908548 0.323916 C\n0.801447 0.591452 0.176084 C\n0.431017 0.091452 0.676084 C\n0.198553 0.408548 0.823916 C\n0.320293 0.961832 0.461364 C\n0.743489 0.538168 0.038636 C\n0.679707 0.038168 0.538636 C\n0.256511 0.461832 0.961364 C\n0.704156 0.557092 0.461510 C\n0.722758 0.942908 0.038490 C\n0.295844 0.442908 0.538490 C\n0.277242 0.057092 0.961510 C\n0.771179 0.709666 0.491780 C\n0.972625 0.790334 0.008220 C\n0.228821 0.290334 0.508220 C\n0.027375 0.209666 0.991780 C\n0.363102 0.727996 0.660915 C\n0.752013 0.772004 0.839085 C\n0.636898 0.272004 0.339085 C\n0.247987 0.227996 0.160915 C\n0.143123 0.748477 0.576812 C\n0.468412 0.751523 0.923188 C\n0.856877 0.251523 0.423188 C\n0.531588 0.248477 0.076812 C\n0.261726 0.591427 0.231101 Br\n0.084254 0.908573 0.268899 Br\n0.738274 0.408573 0.768899 Br\n0.915746 0.091427 0.731101 Br\n0.468741 0.874531 0.425667 N\n0.768939 0.625469 0.074333 N\n0.531259 0.125469 0.574333 N\n0.231061 0.374531 0.925667 N\n0.652123 0.674451 0.461757 N\n0.788331 0.825549 0.038243 N\n0.347877 0.325549 0.538243 N\n0.211669 0.174451 0.961757 N\n0.322835 0.730456 0.566423 N\n0.619714 0.769544 0.933577 N\n0.677165 0.269544 0.433577 N\n0.380286 0.230456 0.066423 N\n0.406564 0.708763 0.377734 O\n0.493061 0.791237 0.122266 O\n0.593436 0.291237 0.622266 O\n0.506939 0.208763 0.877734 O\n",
"nsites": 122,
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"elements": [
"Co",
"P",
"H",
"C",
"Br",
"N",
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],
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"density": 1.3545004299667363,
"density_atomic": 0.08621388890304275,
"volume": 1415.085220633102,
"volume_molar": 6.985116709875571,
"formula_full": "Co2 P4 H72 C24 Br4 N12 O4",
"formula_reduced": "CoP2H36C12Br2(N3O)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -670.17860451,
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"band_gap": 2.9566,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.234000Z",
"spacegroup": 15
},
{
"id": "mp-1235631",
"created_at": "2022-09-04T14:46:42.834909Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.894985 0.000000 0.000000\n0.000000 4.022411 0.133837\n0.000000 0.440627 13.047663\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.428506 0.758995 Ba\n0.500000 0.570140 0.219629 Sr\n0.500000 0.860675 0.928276 Li\n0.500000 0.497391 0.485141 Nd\n0.000000 0.192155 0.024409 Tl\n0.000000 0.971184 0.607745 Cu\n0.000000 0.023597 0.359520 Cu\n0.500000 0.970553 0.613643 O\n0.000000 0.470650 0.609442 O\n0.500000 0.020778 0.376281 O\n0.000000 0.520563 0.369103 O\n0.000000 0.976424 0.863929 O\n0.000000 0.013302 0.185328 O\n0.500000 0.481751 0.015226 O\n",
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"elements": [
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"Li",
"Nd",
"Tl",
"Cu",
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],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.665226800481723,
"density_atomic": 0.06856324083163767,
"volume": 204.19104800454343,
"volume_molar": 8.783337378680555,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.91931696,
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"updated_at": "2021-11-28T01:37:50.294000Z",
"spacegroup": 6
},
{
"id": "mp-722316",
"created_at": "2022-09-04T14:46:24.135110Z",
"structure_string": "K2 P2 H10 C4 S2 N6 O8\n1.0\n6.209938 0.000000 0.000000\n-1.386977 -6.784767 0.000000\n-2.504176 0.147333 -10.517684\nK P H C S N O\n2 2 10 4 2 6 8\ndirect\n0.986478 0.180689 0.683098 K\n0.013522 0.819311 0.316902 K\n0.440252 0.744284 0.728086 P\n0.559748 0.255716 0.271914 P\n0.403346 0.921752 0.902471 H\n0.596654 0.078248 0.097529 H\n0.494682 0.422972 0.685377 H\n0.505318 0.577028 0.314623 H\n0.075336 0.368002 0.977101 H\n0.924664 0.631998 0.022899 H\n0.637025 0.799409 0.508084 H\n0.362975 0.200591 0.491916 H\n0.452600 0.094216 0.614722 H\n0.547400 0.905784 0.385278 H\n0.719424 0.506930 0.853698 C\n0.280576 0.493070 0.146302 C\n0.666362 0.785035 0.976283 C\n0.333638 0.214965 0.023717 C\n0.117083 0.687810 0.649104 S\n0.882917 0.312190 0.350896 S\n0.486619 0.813079 0.883750 N\n0.513381 0.186921 0.116250 N\n0.546503 0.533501 0.755157 N\n0.453497 0.466499 0.244843 N\n0.778475 0.640158 0.954610 N\n0.221525 0.359842 0.045390 N\n0.593238 0.892973 0.663292 O\n0.406762 0.107027 0.336708 O\n0.821325 0.368106 0.857283 O\n0.178675 0.631894 0.142717 O\n0.268292 0.120652 0.920546 O\n0.731708 0.879348 0.079454 O\n0.374962 0.205245 0.584443 O\n0.625038 0.794755 0.415557 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "C-H-K-N-O-P-S",
"density": 1.77779016134074,
"density_atomic": 0.07672494689652179,
"volume": 443.14139501270006,
"volume_molar": 7.848999580438946,
"formula_full": "K2 P2 H10 C4 S2 N6 O8",
"formula_reduced": "KPH5C2SN3O4",
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"energy": -220.79709599,
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"updated_at": "2021-11-28T01:37:36.012000Z",
"spacegroup": 2
},
{
"id": "mp-581488",
"created_at": "2022-09-04T14:46:21.500027Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.051537 0.000000 0.000000\n0.409690 10.281752 0.000000\n2.266870 0.087860 18.960315\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.091731 0.111085 0.801333 Te\n0.908269 0.888915 0.198667 Te\n0.543294 0.323761 0.833294 Te\n0.814070 0.335496 0.028722 Te\n0.708702 0.306996 0.550015 Te\n0.205601 0.205886 0.517439 Te\n0.456706 0.676239 0.166706 Te\n0.024452 0.600976 0.680267 Te\n0.653854 0.785493 0.920286 Te\n0.346146 0.214507 0.079714 Te\n0.975548 0.399024 0.319733 Te\n0.291298 0.693004 0.449985 Te\n0.185930 0.664504 0.971278 Te\n0.794399 0.794114 0.482561 Te\n0.499049 0.116983 0.297917 S\n0.500951 0.883017 0.702083 S\n0.176910 0.971228 0.288769 Xe\n0.823090 0.028772 0.711231 Xe\n0.542770 0.299938 0.307648 Cl\n0.457230 0.700062 0.692352 Cl\n0.624349 0.648084 0.986082 O\n0.932762 0.666435 0.458764 O\n0.944623 0.563911 0.598094 O\n0.635721 0.403729 0.050556 O\n0.364279 0.596271 0.949444 O\n0.416171 0.569457 0.093552 O\n0.375651 0.351916 0.013918 O\n0.443344 0.938112 0.766796 O\n0.816061 0.431264 0.499683 O\n0.556656 0.061888 0.233204 O\n0.028608 0.846756 0.271225 O\n0.356178 0.108903 0.322302 O\n0.183939 0.568736 0.500317 O\n0.971392 0.153244 0.728775 O\n0.583829 0.430543 0.906448 O\n0.067238 0.333565 0.541236 O\n0.643822 0.891097 0.677698 O\n0.055377 0.436089 0.401906 O\n0.946764 0.458173 0.727971 F\n0.183617 0.501896 0.655114 F\n0.577522 0.705776 0.846897 F\n0.578089 0.457336 0.766652 F\n0.421911 0.542664 0.233348 F\n0.264370 0.122158 0.013966 F\n0.694083 0.691734 0.549748 F\n0.725333 0.269139 0.817136 F\n0.788498 0.320150 0.633925 F\n0.225000 0.185167 0.738617 F\n0.578365 0.434233 0.582824 F\n0.422478 0.294224 0.153103 F\n0.092906 0.644798 0.763444 F\n0.171050 0.832791 0.477745 F\n0.305917 0.308266 0.450252 F\n0.661550 0.926480 0.501706 F\n0.598513 0.182604 0.597277 F\n0.696260 0.736741 0.412286 F\n0.507492 0.177890 0.890827 F\n0.870501 0.704618 0.711021 F\n0.053236 0.541827 0.272029 F\n0.421635 0.565767 0.417176 F\n0.105753 0.749613 0.639223 F\n0.881568 0.864242 0.554813 F\n0.401487 0.817396 0.402723 F\n0.572229 0.055089 0.359227 F\n0.894247 0.250387 0.360777 F\n0.877391 0.458832 0.086724 F\n0.735630 0.877842 0.986034 F\n0.954459 0.036022 0.861264 F\n0.828950 0.167209 0.522255 F\n0.885120 0.907678 0.417669 F\n0.237186 0.794207 0.030008 F\n0.122609 0.541168 0.913276 F\n0.134756 0.947287 0.760202 F\n0.510604 0.127775 0.051162 F\n0.212390 0.077851 0.866156 F\n0.518931 0.217643 0.756198 F\n0.619716 0.283248 0.470609 F\n0.045541 0.963978 0.138736 F\n0.762814 0.205793 0.969992 F\n0.211502 0.679850 0.366075 F\n0.489396 0.872225 0.948838 F\n0.129499 0.295382 0.288979 F\n0.816383 0.498104 0.344886 F\n0.820948 0.712895 0.883070 F\n0.907094 0.355202 0.236556 F\n0.215408 0.776265 0.893312 F\n0.787610 0.922149 0.133844 F\n0.303740 0.263259 0.587714 F\n0.784592 0.223735 0.106688 F\n0.640297 0.630345 0.159296 F\n0.179052 0.287105 0.116930 F\n0.953119 0.725846 0.159215 F\n0.854298 0.443608 0.950163 F\n0.380284 0.716752 0.529391 F\n0.689786 0.924977 0.856645 F\n0.310214 0.075023 0.143355 F\n0.114880 0.092322 0.582331 F\n0.865244 0.052713 0.239798 F\n0.427771 0.944911 0.640773 F\n0.274667 0.730861 0.182864 F\n0.046881 0.274154 0.840785 F\n0.118432 0.135758 0.445187 F\n0.481069 0.782357 0.243802 F\n0.988731 0.262951 0.011922 F\n0.492508 0.822110 0.109173 F\n0.011269 0.737049 0.988078 F\n0.359703 0.369655 0.840704 F\n0.775000 0.814833 0.261383 F\n0.338450 0.073520 0.498294 F\n0.145702 0.556392 0.049837 F\n",
"nsites": 112,
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"elements": [
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"S",
"Xe",
"Cl",
"O",
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],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.460410330678206,
"density_atomic": 0.057157453861435066,
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"volume_molar": 10.536054972986161,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
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"energy": -524.2075819500001,
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"updated_at": "2021-11-28T01:37:31.977000Z",
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},
{
"id": "mp-1221508",
"created_at": "2022-09-04T14:46:22.399697Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O25 F1\n1.0\n5.577531 0.000000 0.000000\n-0.084057 7.246890 0.000000\n-1.327053 -0.688198 14.591975\nNa Ti Nb Si P O F\n11 1 2 4 2 25 1\ndirect\n0.492428 0.738090 0.501675 Na\n0.500048 0.260774 0.496244 Na\n0.757342 0.763512 0.921039 Na\n0.242695 0.236466 0.078912 Na\n0.815689 0.518466 0.100683 Na\n0.184389 0.481478 0.899192 Na\n0.290740 0.510614 0.265686 Na\n0.708892 0.489356 0.734717 Na\n0.803534 0.992797 0.132770 Na\n0.196619 0.007224 0.867138 Na\n0.000369 0.000151 0.499880 Na\n0.973834 0.500097 0.507505 Ti\n0.299940 0.991653 0.283607 Nb\n0.700572 0.008386 0.715993 Nb\n0.801328 0.704468 0.315886 Si\n0.200174 0.295429 0.683717 Si\n0.183874 0.719047 0.696240 Si\n0.817577 0.281217 0.303776 Si\n0.312760 0.755341 0.066395 P\n0.687441 0.244560 0.933576 P\n0.587204 0.755879 0.056058 O\n0.412935 0.244047 0.943874 O\n0.841345 0.698292 0.426144 O\n0.164488 0.302040 0.573210 O\n0.170266 0.773465 0.971026 O\n0.829746 0.226515 0.028914 O\n0.257018 0.930748 0.129605 O\n0.743548 0.069291 0.870316 O\n0.539511 0.787940 0.282094 O\n0.461133 0.211655 0.718236 O\n0.949781 0.802598 0.745238 O\n0.050952 0.197413 0.254369 O\n0.234233 0.573618 0.109158 O\n0.765901 0.426441 0.890839 O\n0.796680 0.494016 0.264782 O\n0.204318 0.505946 0.735010 O\n0.684315 0.983484 0.592918 O\n0.315574 0.016108 0.406749 O\n0.433090 0.825131 0.741386 O\n0.567827 0.175087 0.258810 O\n0.015667 0.814254 0.271851 O\n0.984624 0.186187 0.727419 O\n0.161446 0.708775 0.585010 O\n0.842172 0.291786 0.414845 O\n0.738549 0.497536 0.575876 O\n0.277434 0.502626 0.421630 F\n",
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],
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"formula_full": "Na11 Ti1 Nb2 Si4 P2 O25 F1",
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