HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=22",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=20",
"results": [
{
"id": "mp-1205269",
"created_at": "2022-09-04T14:41:23.249289Z",
"structure_string": "Na8 B48 S32 I48 O64\n1.0\n0.000000 0.000000 11.796575\n20.442079 0.000000 0.000000\n0.000000 20.743788 0.000000\nNa B S I O\n8 48 32 48 64\ndirect\n0.689556 0.021328 0.108935 Na\n0.810444 0.521328 0.391065 Na\n0.310444 0.978672 0.608935 Na\n0.189556 0.478672 0.891065 Na\n0.310444 0.978672 0.891065 Na\n0.189556 0.478672 0.608935 Na\n0.689556 0.021328 0.391065 Na\n0.810444 0.521328 0.108935 Na\n0.106882 0.713309 0.179627 B\n0.393118 0.213309 0.320373 B\n0.893118 0.286691 0.679627 B\n0.606882 0.786691 0.820373 B\n0.893118 0.286691 0.820373 B\n0.606882 0.786691 0.679627 B\n0.106882 0.713309 0.320373 B\n0.393118 0.213309 0.179627 B\n0.096961 0.662296 0.250000 B\n0.403039 0.162296 0.250000 B\n0.903039 0.337704 0.750000 B\n0.596961 0.837704 0.750000 B\n0.228201 0.668034 0.206652 B\n0.271799 0.168034 0.293348 B\n0.771799 0.331966 0.706652 B\n0.728201 0.831966 0.793348 B\n0.771799 0.331966 0.793348 B\n0.728201 0.831966 0.706652 B\n0.228201 0.668034 0.293348 B\n0.271799 0.168034 0.206652 B\n0.244208 0.751026 0.180039 B\n0.255792 0.251026 0.319961 B\n0.755792 0.248974 0.680039 B\n0.744208 0.748974 0.819961 B\n0.755792 0.248974 0.819961 B\n0.744208 0.748974 0.680039 B\n0.244208 0.751026 0.319961 B\n0.255792 0.251026 0.180039 B\n0.122327 0.796086 0.206680 B\n0.377673 0.296086 0.293320 B\n0.877673 0.203914 0.706680 B\n0.622327 0.703914 0.793320 B\n0.877673 0.203914 0.793320 B\n0.622327 0.703914 0.706680 B\n0.122327 0.796086 0.293320 B\n0.377673 0.296086 0.206680 B\n0.031521 0.741288 0.250000 B\n0.468479 0.241288 0.250000 B\n0.968479 0.258712 0.750000 B\n0.531521 0.758712 0.750000 B\n0.319234 0.722912 0.250000 B\n0.180766 0.222912 0.250000 B\n0.680766 0.277088 0.750000 B\n0.819234 0.777088 0.750000 B\n0.253677 0.802049 0.250000 B\n0.246323 0.302049 0.250000 B\n0.746323 0.197951 0.750000 B\n0.753677 0.697951 0.750000 B\n0.882474 0.158308 0.060454 S\n0.617526 0.658308 0.439546 S\n0.117526 0.841692 0.560454 S\n0.382474 0.341692 0.939546 S\n0.117526 0.841692 0.939546 S\n0.382474 0.341692 0.560454 S\n0.882474 0.158308 0.439546 S\n0.617526 0.658308 0.060454 S\n0.709320 0.357414 0.047280 S\n0.790680 0.857414 0.452720 S\n0.290680 0.642586 0.547280 S\n0.209320 0.142586 0.952720 S\n0.290680 0.642586 0.952720 S\n0.209320 0.142586 0.547280 S\n0.709320 0.357414 0.452720 S\n0.790680 0.857414 0.047280 S\n0.376468 0.955875 0.075342 S\n0.123532 0.455875 0.424658 S\n0.623532 0.044125 0.575342 S\n0.876468 0.544125 0.924658 S\n0.623532 0.044125 0.924658 S\n0.876468 0.544125 0.575342 S\n0.376468 0.955875 0.424658 S\n0.123532 0.455875 0.075342 S\n0.921752 0.030615 0.250000 S\n0.578248 0.530615 0.250000 S\n0.078248 0.969385 0.750000 S\n0.421752 0.469385 0.750000 S\n0.848951 0.390126 0.250000 S\n0.651049 0.890126 0.250000 S\n0.151049 0.609874 0.750000 S\n0.348951 0.109874 0.750000 S\n0.021748 0.688938 0.089751 I\n0.478252 0.188938 0.410249 I\n0.978252 0.311062 0.589751 I\n0.521748 0.811062 0.910249 I\n0.978252 0.311062 0.910249 I\n0.521748 0.811062 0.589751 I\n0.021748 0.688938 0.410249 I\n0.478252 0.188938 0.089751 I\n0.994276 0.573792 0.250000 I\n0.505724 0.073792 0.250000 I\n0.005724 0.426208 0.750000 I\n0.494276 0.926208 0.750000 I\n0.297721 0.586613 0.151423 I\n0.202279 0.086613 0.348577 I\n0.702279 0.413387 0.651423 I\n0.797721 0.913387 0.848577 I\n0.702279 0.413387 0.848577 I\n0.797721 0.913387 0.651423 I\n0.297721 0.586613 0.348577 I\n0.202279 0.086613 0.151423 I\n0.333771 0.775383 0.091044 I\n0.166229 0.275383 0.408956 I\n0.666229 0.224617 0.591044 I\n0.833771 0.724617 0.908956 I\n0.666229 0.224617 0.908956 I\n0.833771 0.724617 0.591044 I\n0.333771 0.775383 0.408956 I\n0.166229 0.275383 0.091044 I\n0.055640 0.878150 0.151538 I\n0.444360 0.378150 0.348462 I\n0.944360 0.121850 0.651538 I\n0.555640 0.621850 0.848462 I\n0.944360 0.121850 0.848462 I\n0.555640 0.621850 0.651538 I\n0.055640 0.878150 0.348462 I\n0.444360 0.378150 0.151538 I\n0.847696 0.751337 0.250000 I\n0.652304 0.251337 0.250000 I\n0.152304 0.248663 0.750000 I\n0.347696 0.748663 0.750000 I\n0.503272 0.710763 0.250000 I\n0.996728 0.210763 0.250000 I\n0.496728 0.289237 0.750000 I\n0.003272 0.789237 0.750000 I\n0.348643 0.893530 0.250000 I\n0.151357 0.393530 0.250000 I\n0.651357 0.106470 0.750000 I\n0.848643 0.606470 0.750000 I\n0.958392 0.111972 0.030147 O\n0.541608 0.611972 0.469853 O\n0.041608 0.888028 0.530147 O\n0.458392 0.388028 0.969853 O\n0.041608 0.888028 0.969853 O\n0.458392 0.388028 0.530147 O\n0.958392 0.111972 0.469853 O\n0.541608 0.611972 0.030147 O\n0.783147 0.131798 0.093233 O\n0.716853 0.631798 0.406767 O\n0.216853 0.868202 0.593233 O\n0.283147 0.368202 0.906767 O\n0.216853 0.868202 0.906767 O\n0.283147 0.368202 0.593233 O\n0.783147 0.131798 0.406767 O\n0.716853 0.631798 0.093233 O\n0.794818 0.316384 0.077108 O\n0.705182 0.816384 0.422892 O\n0.205182 0.683616 0.577108 O\n0.294818 0.183616 0.922892 O\n0.205182 0.683616 0.922892 O\n0.294818 0.183616 0.577108 O\n0.794818 0.316384 0.422892 O\n0.705182 0.816384 0.077108 O\n0.722946 0.427929 0.053669 O\n0.777054 0.927929 0.446331 O\n0.277054 0.572071 0.553669 O\n0.222946 0.072071 0.946331 O\n0.277054 0.572071 0.946331 O\n0.222946 0.072071 0.553669 O\n0.722946 0.427929 0.446331 O\n0.777054 0.927929 0.053669 O\n0.494661 0.973534 0.085406 O\n0.005339 0.473534 0.414594 O\n0.505339 0.026466 0.585406 O\n0.994661 0.526466 0.914594 O\n0.505339 0.026466 0.914594 O\n0.994661 0.526466 0.585406 O\n0.494661 0.973534 0.414594 O\n0.005339 0.473534 0.085406 O\n0.338091 0.952691 0.008737 O\n0.161909 0.452691 0.491263 O\n0.661909 0.047309 0.508737 O\n0.838091 0.547309 0.991263 O\n0.661909 0.047309 0.991263 O\n0.838091 0.547309 0.508737 O\n0.338091 0.952691 0.491263 O\n0.161909 0.452691 0.008737 O\n0.856938 0.030911 0.190301 O\n0.643062 0.530911 0.309699 O\n0.143062 0.969089 0.690301 O\n0.356938 0.469089 0.809699 O\n0.143062 0.969089 0.809699 O\n0.356938 0.469089 0.690301 O\n0.856938 0.030911 0.309699 O\n0.643062 0.530911 0.190301 O\n0.832664 0.426638 0.190423 O\n0.667336 0.926638 0.309577 O\n0.167336 0.573362 0.690423 O\n0.332664 0.073362 0.809577 O\n0.167336 0.573362 0.809577 O\n0.332664 0.073362 0.690423 O\n0.832664 0.426638 0.309577 O\n0.667336 0.926638 0.190423 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"B",
"S",
"I",
"O"
],
"chemical_system": "B-I-Na-O-S",
"density": 2.9359159324514543,
"density_atomic": 0.03998167041936675,
"volume": 5002.29224797776,
"volume_molar": 15.062254019989448,
"formula_full": "Na8 B48 S32 I48 O64",
"formula_reduced": "NaB6S4(I3O4)2",
"formula_anonymous": "AB4C6D6E8",
"energy": -1060.01582938,
"energy_per_atom": -5.3000791469,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.85582938,
"band_gap": 1.1801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.329000Z",
"spacegroup": 62
},
{
"id": "mp-1194884",
"created_at": "2022-09-04T14:47:20.421392Z",
"structure_string": "H84 C96 Xe2 Cl6 O12\n1.0\n12.197653 0.000000 0.000000\n-3.712278 12.591103 0.000000\n-4.142254 -4.410657 15.048144\nH C Xe Cl O\n84 96 2 6 12\ndirect\n0.403740 0.474468 0.877309 H\n0.596260 0.525532 0.122691 H\n0.379607 0.417098 0.966220 H\n0.620393 0.582902 0.033780 H\n0.532360 0.477759 0.715583 H\n0.467640 0.522241 0.284417 H\n0.328461 0.847194 0.577543 H\n0.671539 0.152806 0.422457 H\n0.646025 0.964110 0.990317 H\n0.353975 0.035890 0.009683 H\n0.190401 0.353541 0.780879 H\n0.809599 0.646459 0.219121 H\n0.167307 0.301428 0.871687 H\n0.832693 0.698572 0.128313 H\n0.873300 0.460388 0.510181 H\n0.126700 0.539612 0.489819 H\n0.935432 0.376328 0.449616 H\n0.064568 0.623672 0.550384 H\n0.823706 0.689660 0.953393 H\n0.176294 0.310340 0.046607 H\n0.408074 0.572873 0.446351 H\n0.591926 0.427127 0.553649 H\n0.563681 0.156825 0.811584 H\n0.436319 0.843175 0.188416 H\n0.690970 0.787324 0.989352 H\n0.309030 0.212676 0.010648 H\n0.393212 0.491416 0.568541 H\n0.606788 0.508584 0.431459 H\n0.383057 0.998418 0.717747 H\n0.616943 0.001582 0.282253 H\n0.369928 0.720600 0.872590 H\n0.630072 0.279400 0.127410 H\n0.493457 0.790556 0.971016 H\n0.506543 0.209444 0.028984 H\n0.304517 0.590888 0.758558 H\n0.695483 0.409112 0.241442 H\n0.335749 0.483426 0.696603 H\n0.664251 0.516574 0.303397 H\n0.267585 0.729810 0.756993 H\n0.732415 0.270190 0.243007 H\n0.242163 0.821201 0.694294 H\n0.757837 0.178799 0.305706 H\n0.080564 0.853140 0.879108 H\n0.919436 0.146860 0.120892 H\n0.755701 0.720281 0.454573 H\n0.244299 0.279719 0.545427 H\n0.852559 0.202687 0.712156 H\n0.147441 0.797313 0.287844 H\n0.847062 0.548163 0.679364 H\n0.152938 0.451837 0.320636 H\n0.569630 0.954964 0.453819 H\n0.430370 0.045036 0.546181 H\n0.947170 0.155643 0.973378 H\n0.052830 0.844357 0.026622 H\n0.862865 0.642714 0.564438 H\n0.137135 0.357286 0.435562 H\n0.756967 0.100154 0.553268 H\n0.243033 0.899846 0.446732 H\n0.074839 0.055355 0.931354 H\n0.925161 0.944645 0.068646 H\n0.974372 0.791471 0.521156 H\n0.025628 0.208529 0.478844 H\n0.054926 0.925767 0.593230 H\n0.945074 0.074233 0.406770 H\n0.055937 0.077876 0.635741 H\n0.944063 0.922124 0.364259 H\n0.970996 0.165292 0.620791 H\n0.029004 0.834708 0.379209 H\n0.142679 0.012378 0.723075 H\n0.857321 0.987622 0.276925 H\n0.179999 0.006541 0.833786 H\n0.820001 0.993459 0.166214 H\n0.891905 0.537379 0.914757 H\n0.108095 0.462621 0.085243 H\n0.902575 0.482487 0.806996 H\n0.097425 0.517513 0.193004 H\n0.427785 0.805941 0.338098 H\n0.572215 0.194059 0.661902 H\n0.371706 0.660553 0.331827 H\n0.628294 0.339447 0.668173 H\n0.860360 0.294600 0.994845 H\n0.139640 0.705400 0.005155 H\n0.715208 0.292642 0.927971 H\n0.284792 0.707358 0.072029 H\n0.493576 0.608423 0.792357 C\n0.506424 0.391577 0.207643 C\n0.341171 0.725815 0.649292 C\n0.658829 0.274185 0.350708 C\n0.490825 0.875755 0.871559 C\n0.509175 0.124245 0.128441 C\n0.353208 0.402469 0.894071 C\n0.646792 0.597531 0.105929 C\n0.567599 0.548635 0.774541 C\n0.432401 0.451365 0.225459 C\n0.345875 0.770066 0.577698 C\n0.654125 0.229934 0.422302 C\n0.590003 0.968580 0.927631 C\n0.409997 0.031420 0.072369 C\n0.217978 0.371836 0.853328 C\n0.782022 0.628164 0.146672 C\n0.686969 0.577914 0.830022 C\n0.313031 0.422086 0.169978 C\n0.375085 0.719614 0.506326 C\n0.624915 0.280386 0.493674 C\n0.621102 0.068124 0.904994 C\n0.378898 0.931876 0.095006 C\n0.956979 0.448977 0.504772 C\n0.043021 0.551023 0.495228 C\n0.731318 0.663943 0.908473 C\n0.268682 0.336057 0.091527 C\n0.388604 0.616642 0.501796 C\n0.611396 0.383358 0.498204 C\n0.544319 0.079663 0.829949 C\n0.455681 0.920337 0.170051 C\n0.655995 0.720628 0.927565 C\n0.344005 0.279372 0.072435 C\n0.381542 0.571534 0.572401 C\n0.618458 0.428466 0.427599 C\n0.442886 0.988531 0.776146 C\n0.557114 0.011469 0.223854 C\n0.538367 0.697216 0.870832 C\n0.461633 0.302784 0.129168 C\n0.362796 0.625354 0.648174 C\n0.637204 0.374646 0.351826 C\n0.416603 0.884770 0.792640 C\n0.583397 0.115230 0.207360 C\n0.467307 0.768385 0.898109 C\n0.532693 0.231615 0.101891 C\n0.367535 0.573740 0.724894 C\n0.632465 0.426260 0.275106 C\n0.310828 0.788068 0.724607 C\n0.689172 0.211932 0.275393 C\n0.033863 0.864595 0.743890 C\n0.966137 0.135405 0.256110 C\n0.862204 0.885660 0.540972 C\n0.137796 0.114340 0.459028 C\n0.967787 0.104923 0.733266 C\n0.032213 0.895077 0.266734 C\n0.029807 0.808714 0.809262 C\n0.970193 0.191286 0.190738 C\n0.756552 0.803997 0.479519 C\n0.243448 0.196003 0.520481 C\n0.899469 0.166812 0.759109 C\n0.100531 0.833188 0.240891 C\n0.960980 0.696219 0.787877 C\n0.039020 0.303781 0.212123 C\n0.649216 0.825653 0.450465 C\n0.350784 0.174347 0.549535 C\n0.886512 0.181928 0.843415 C\n0.113488 0.818072 0.156585 C\n0.901601 0.635651 0.698839 C\n0.098399 0.364349 0.301161 C\n0.650531 0.933959 0.475566 C\n0.349469 0.066041 0.524434 C\n0.952848 0.143759 0.906565 C\n0.047152 0.856241 0.093435 C\n0.909962 0.690428 0.633967 C\n0.090038 0.309572 0.366033 C\n0.757350 0.016053 0.533515 C\n0.242650 0.983947 0.466485 C\n0.023851 0.085135 0.881492 C\n0.976149 0.914865 0.118508 C\n0.972800 0.804097 0.653545 C\n0.027200 0.195903 0.346455 C\n0.862769 0.994358 0.569744 C\n0.137231 0.005642 0.430256 C\n0.030143 0.060748 0.795171 C\n0.969857 0.939252 0.204829 C\n0.972244 0.853853 0.575930 C\n0.027756 0.146147 0.424070 C\n0.970746 0.088410 0.638530 C\n0.029254 0.911590 0.361470 C\n0.103357 0.988850 0.773475 C\n0.896643 0.011150 0.226525 C\n0.877597 0.544455 0.846558 C\n0.122403 0.455545 0.153442 C\n0.431040 0.743714 0.374687 C\n0.568960 0.256286 0.625313 C\n0.778366 0.247041 0.937435 C\n0.221634 0.752959 0.062565 C\n0.695018 0.846591 0.719116 Xe\n0.304982 0.153409 0.280884 Xe\n0.394784 0.288122 0.850535 Cl\n0.605216 0.711878 0.149465 Cl\n0.176101 0.487840 0.893354 Cl\n0.823899 0.512160 0.106646 Cl\n0.028952 0.420439 0.604940 Cl\n0.971048 0.579561 0.395060 Cl\n0.753072 0.518358 0.799717 O\n0.246928 0.481642 0.200283 O\n0.389978 0.779529 0.445864 O\n0.610022 0.220471 0.554136 O\n0.729769 0.148579 0.960181 O\n0.270231 0.851421 0.039819 O\n0.954953 0.654211 0.859459 O\n0.045047 0.345789 0.140541 O\n0.547440 0.734245 0.399810 O\n0.452560 0.265755 0.600190 O\n0.804692 0.232698 0.856156 O\n0.195308 0.767302 0.143844 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"H",
"C",
"Xe",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Xe",
"density": 1.3687339106864795,
"density_atomic": 0.08653803035356925,
"volume": 2311.1226264667466,
"volume_molar": 6.958952885101825,
"formula_full": "H84 C96 Xe2 Cl6 O12",
"formula_reduced": "H42C48Xe(ClO2)3",
"formula_anonymous": "AB3C6D42E48",
"energy": -1273.4661381899998,
"energy_per_atom": -6.367330690949999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1265.22213819,
"band_gap": 3.5795000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0875909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.192000Z",
"spacegroup": 2
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"id": "mp-849776",
"created_at": "2022-09-04T14:42:49.468227Z",
"structure_string": "In8 H80 C24 O88\n1.0\n11.384231 0.000000 0.000000\n0.000000 8.760299 0.000000\n0.000000 1.033613 20.484962\nIn H C O\n8 80 24 88\ndirect\n0.237407 0.060733 0.699272 In\n0.247588 0.112910 0.990181 In\n0.747588 0.387090 0.509819 In\n0.737407 0.439267 0.800728 In\n0.262593 0.560733 0.199272 In\n0.252412 0.612910 0.490181 In\n0.752412 0.887090 0.009819 In\n0.762593 0.939267 0.300728 In\n0.104396 0.002053 0.153648 H\n0.436992 0.031691 0.427568 H\n0.851158 0.043740 0.606740 H\n0.353270 0.037234 0.241931 H\n0.001931 0.031096 0.676873 H\n0.013298 0.020537 0.758151 H\n0.477547 0.070593 0.726389 H\n0.451647 0.085094 0.188329 H\n0.460928 0.077676 0.645640 H\n0.267381 0.118321 0.390082 H\n0.507470 0.129493 0.554097 H\n0.957256 0.134922 0.580419 H\n0.324675 0.179604 0.310638 H\n0.585119 0.170088 0.111960 H\n0.938426 0.165242 0.824529 H\n0.650031 0.134943 0.820031 H\n0.207199 0.185849 0.275725 H\n0.011883 0.182489 0.377120 H\n0.678619 0.187283 0.891843 H\n0.298239 0.230231 0.445099 H\n0.798239 0.269769 0.054901 H\n0.511883 0.317511 0.122880 H\n0.707199 0.314151 0.224275 H\n0.178619 0.312717 0.608157 H\n0.085119 0.329912 0.388040 H\n0.824675 0.320396 0.189362 H\n0.150031 0.365057 0.679969 H\n0.438426 0.334758 0.675471 H\n0.767381 0.381679 0.109918 H\n0.457256 0.365078 0.919581 H\n0.951647 0.414906 0.311671 H\n0.007470 0.370507 0.945903 H\n0.960928 0.422324 0.854360 H\n0.853270 0.462766 0.258069 H\n0.977547 0.429407 0.773611 H\n0.936992 0.468309 0.072432 H\n0.513298 0.479463 0.741849 H\n0.501931 0.468904 0.823127 H\n0.604396 0.497947 0.346352 H\n0.648842 0.543740 0.106740 H\n0.351158 0.456260 0.893260 H\n0.395604 0.502053 0.653648 H\n0.498069 0.531096 0.176873 H\n0.486702 0.520537 0.258151 H\n0.063008 0.531691 0.927568 H\n0.022453 0.570593 0.226389 H\n0.146730 0.537234 0.741931 H\n0.039072 0.577676 0.145640 H\n0.992530 0.629493 0.054097 H\n0.048353 0.585094 0.688329 H\n0.542744 0.634922 0.080419 H\n0.232619 0.618321 0.890082 H\n0.561574 0.665242 0.324529 H\n0.849969 0.634943 0.320031 H\n0.175325 0.679604 0.810638 H\n0.914881 0.670088 0.611960 H\n0.821381 0.687283 0.391843 H\n0.292801 0.685849 0.775725 H\n0.488117 0.682489 0.877120 H\n0.201761 0.730231 0.945099 H\n0.701761 0.769769 0.554901 H\n0.321381 0.812717 0.108157 H\n0.988117 0.817511 0.622880 H\n0.792801 0.814151 0.724275 H\n0.349969 0.865057 0.179969 H\n0.061574 0.834758 0.175471 H\n0.414881 0.829912 0.888040 H\n0.675325 0.820396 0.689362 H\n0.042744 0.865078 0.419581 H\n0.492530 0.870507 0.445903 H\n0.732619 0.881679 0.609918 H\n0.539072 0.922324 0.354360 H\n0.548353 0.914906 0.811671 H\n0.522453 0.929407 0.273611 H\n0.986702 0.979463 0.241849 H\n0.998069 0.968904 0.323127 H\n0.646730 0.962766 0.758069 H\n0.148842 0.956260 0.393260 H\n0.563008 0.968309 0.572432 H\n0.895604 0.997947 0.846352 H\n0.259684 0.003207 0.847985 C\n0.520396 0.066630 0.976465 C\n0.770138 0.108904 0.427840 C\n0.976060 0.081211 0.991693 C\n0.231871 0.175536 0.839832 C\n0.725283 0.232561 0.377173 C\n0.225283 0.267439 0.122827 C\n0.731871 0.324464 0.660168 C\n0.270138 0.391096 0.072160 C\n0.476060 0.418789 0.508307 C\n0.020396 0.433370 0.523535 C\n0.759684 0.496793 0.652015 C\n0.240316 0.503207 0.347985 C\n0.979604 0.566630 0.476465 C\n0.523940 0.581211 0.491693 C\n0.729862 0.608904 0.927840 C\n0.268129 0.675536 0.339832 C\n0.774717 0.732561 0.877173 C\n0.274717 0.767439 0.622827 C\n0.768129 0.824464 0.160168 C\n0.023940 0.918789 0.008307 C\n0.229862 0.891096 0.572160 C\n0.479604 0.933370 0.023535 C\n0.740316 0.996793 0.152015 C\n0.947034 0.004152 0.284902 O\n0.421792 0.998456 0.217428 O\n0.723575 0.054285 0.094587 O\n0.209644 0.022821 0.592470 O\n0.491863 0.032924 0.579621 O\n0.936941 0.041191 0.606725 O\n0.731393 0.070139 0.203223 O\n0.961546 0.056595 0.826335 O\n0.259383 0.113176 0.299654 O\n0.628355 0.070028 0.961013 O\n0.205817 0.135003 0.102592 O\n0.426930 0.116752 0.690127 O\n0.865750 0.097808 0.987822 O\n0.314161 0.128649 0.429681 O\n0.785512 0.147669 0.485675 O\n0.711830 0.192743 0.319182 O\n0.443597 0.162188 0.956727 O\n0.509820 0.205860 0.128878 O\n0.051024 0.187083 0.983248 O\n0.698229 0.208432 0.845282 O\n0.221106 0.229840 0.782034 O\n0.725216 0.251011 0.608599 O\n0.225216 0.248989 0.891401 O\n0.009820 0.294140 0.371122 O\n0.721106 0.270160 0.717966 O\n0.198229 0.291568 0.654718 O\n0.211830 0.307257 0.180818 O\n0.551024 0.312917 0.516752 O\n0.285512 0.352331 0.014325 O\n0.943597 0.337812 0.543273 O\n0.814161 0.371351 0.070319 O\n0.705817 0.364997 0.397408 O\n0.759383 0.386824 0.200346 O\n0.365750 0.402192 0.512178 O\n0.926930 0.383248 0.809873 O\n0.231393 0.429861 0.296777 O\n0.128355 0.429972 0.538987 O\n0.223575 0.445715 0.405413 O\n0.461546 0.443405 0.673665 O\n0.436941 0.458809 0.893275 O\n0.921792 0.501544 0.282572 O\n0.447034 0.495848 0.215098 O\n0.991863 0.467076 0.920379 O\n0.709644 0.477179 0.907530 O\n0.290356 0.522821 0.092470 O\n0.008137 0.532924 0.079621 O\n0.552966 0.504152 0.784902 O\n0.078208 0.498456 0.717428 O\n0.563059 0.541191 0.106725 O\n0.538454 0.556595 0.326335 O\n0.776425 0.554285 0.594587 O\n0.871645 0.570028 0.461013 O\n0.768607 0.570139 0.703223 O\n0.073070 0.616752 0.190127 O\n0.634250 0.597808 0.487822 O\n0.240617 0.613176 0.799654 O\n0.294183 0.635003 0.602592 O\n0.185839 0.628649 0.929681 O\n0.056403 0.662188 0.456727 O\n0.714488 0.647669 0.985675 O\n0.448976 0.687083 0.483248 O\n0.788170 0.692743 0.819182 O\n0.801771 0.708432 0.345282 O\n0.278894 0.729840 0.282034 O\n0.990180 0.705860 0.628878 O\n0.774784 0.751011 0.108599 O\n0.274784 0.748989 0.391401 O\n0.778894 0.770160 0.217966 O\n0.301771 0.791568 0.154718 O\n0.948976 0.812917 0.016752 O\n0.490180 0.794140 0.871122 O\n0.556403 0.837812 0.043273 O\n0.288170 0.807257 0.680818 O\n0.214488 0.852331 0.514325 O\n0.685839 0.871351 0.570319 O\n0.134250 0.902192 0.012178 O\n0.573070 0.883248 0.309873 O\n0.794183 0.864997 0.897408 O\n0.371645 0.929972 0.038987 O\n0.740617 0.886824 0.700346 O\n0.038454 0.943405 0.173665 O\n0.268607 0.929861 0.796777 O\n0.063059 0.958809 0.393275 O\n0.508137 0.967076 0.420379 O\n0.790356 0.977179 0.407530 O\n0.276425 0.945715 0.905413 O\n0.578208 0.001544 0.782572 O\n0.052966 0.995848 0.715098 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"In",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O",
"density": 2.190845858587529,
"density_atomic": 0.0978976358421806,
"volume": 2042.9502539000755,
"volume_molar": 6.151466997331997,
"formula_full": "In8 H80 C24 O88",
"formula_reduced": "InH10C3O11",
"formula_anonymous": "AB3C10D11",
"energy": -1230.39178965,
"energy_per_atom": -6.15195894825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1169.93578965,
"band_gap": 3.4852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.753000Z",
"spacegroup": 14
},
{
"id": "mp-652793",
"created_at": "2022-09-04T14:41:07.336927Z",
"structure_string": "Fe8 Co16 Ge8 C84 O84\n1.0\n9.099093 0.000000 -2.182472\n-1.359970 18.380510 -5.669943\n0.001979 -0.048290 20.067308\nFe Co Ge C O\n8 16 8 84 84\ndirect\n0.511510 0.442572 0.317169 Fe\n0.488490 0.557428 0.682831 Fe\n0.521641 0.680914 0.792780 Fe\n0.271140 0.180914 0.792780 Fe\n0.478359 0.319086 0.207220 Fe\n0.805659 0.942572 0.317169 Fe\n0.728860 0.819086 0.207220 Fe\n0.194341 0.057428 0.682831 Fe\n0.620506 0.503186 0.888969 Co\n0.140460 0.472915 0.146560 Co\n0.859540 0.527085 0.853440 Co\n0.019174 0.243984 0.610419 Co\n0.006100 0.972915 0.146560 Co\n0.379494 0.496814 0.111031 Co\n0.268463 0.003186 0.888969 Co\n0.824848 0.208719 0.668462 Co\n0.156387 0.291281 0.331538 Co\n0.843613 0.708719 0.668462 Co\n0.980826 0.756016 0.389581 Co\n0.993900 0.027085 0.853440 Co\n0.591246 0.743984 0.610419 Co\n0.175152 0.791281 0.331538 Co\n0.408754 0.256016 0.389581 Co\n0.731537 0.996814 0.111031 Co\n0.367784 0.334665 0.310335 Ge\n0.633271 0.571992 0.807459 Ge\n0.366729 0.428008 0.192541 Ge\n0.632216 0.665335 0.689665 Ge\n0.174188 0.071992 0.807459 Ge\n0.057449 0.165335 0.689665 Ge\n0.942551 0.834665 0.310335 Ge\n0.825812 0.928008 0.192541 Ge\n0.879142 0.620856 0.616546 C\n0.558964 0.239832 0.221686 C\n0.618792 0.517877 0.315012 C\n0.594084 0.262533 0.387373 C\n0.423796 0.987973 0.852923 C\n0.433130 0.678683 0.861585 C\n0.737404 0.120856 0.616546 C\n0.378577 0.122361 0.721920 C\n0.895137 0.055041 0.183135 C\n0.930868 0.613881 0.918552 C\n0.336872 0.559691 0.061053 C\n0.576204 0.012027 0.147077 C\n0.307140 0.738712 0.369024 C\n0.640304 0.585387 0.962536 C\n0.428454 0.178683 0.861585 C\n0.702783 0.802577 0.696294 C\n0.987683 0.113881 0.918552 C\n0.061885 0.238712 0.369024 C\n0.006490 0.697423 0.303706 C\n0.955135 0.725602 0.755730 C\n0.065572 0.475686 0.219924 C\n0.120858 0.379144 0.383454 C\n0.677767 0.914613 0.037464 C\n0.343344 0.622361 0.721920 C\n0.441036 0.760168 0.778314 C\n0.570873 0.512027 0.147077 C\n0.297217 0.197423 0.303706 C\n0.429127 0.487973 0.852923 C\n0.973155 0.313133 0.569257 C\n0.359696 0.414613 0.037464 C\n0.663128 0.440309 0.938947 C\n0.199404 0.774398 0.244270 C\n0.631163 0.503772 0.654755 C\n0.927163 0.169260 0.535832 C\n0.391331 0.330740 0.464168 C\n0.606897 0.441743 0.404613 C\n0.104863 0.944959 0.816865 C\n0.938115 0.761288 0.630976 C\n0.621423 0.877639 0.278080 C\n0.712001 0.444959 0.816865 C\n0.206711 0.237467 0.612627 C\n0.202284 0.058257 0.595387 C\n0.800596 0.225602 0.755730 C\n0.696220 0.017877 0.315012 C\n0.976408 0.996228 0.345245 C\n0.154352 0.975686 0.219924 C\n0.980016 0.473987 0.896225 C\n0.287999 0.555041 0.183135 C\n0.023592 0.003772 0.654755 C\n0.153599 0.227695 0.846841 C\n0.571546 0.821317 0.138415 C\n0.797716 0.941743 0.404613 C\n0.608669 0.669260 0.535832 C\n0.368837 0.496228 0.345245 C\n0.306758 0.272305 0.153159 C\n0.724180 0.059691 0.061053 C\n0.019984 0.526013 0.103775 C\n0.044865 0.274398 0.244270 C\n0.656656 0.377639 0.278080 C\n0.566870 0.321317 0.138415 C\n0.845648 0.024314 0.780076 C\n0.275820 0.940309 0.938947 C\n0.846401 0.772305 0.153159 C\n0.262596 0.879144 0.383454 C\n0.693242 0.727695 0.846841 C\n0.403899 0.186867 0.430743 C\n0.322233 0.085387 0.962536 C\n0.405916 0.737467 0.612627 C\n0.303780 0.982123 0.684988 C\n0.692860 0.261288 0.630976 C\n0.916209 0.973987 0.896225 C\n0.793289 0.762533 0.387373 C\n0.083791 0.026013 0.103775 C\n0.026845 0.686867 0.430743 C\n0.072837 0.830740 0.464168 C\n0.012317 0.886119 0.081448 C\n0.069132 0.386119 0.081448 C\n0.381208 0.482123 0.684988 C\n0.337278 0.260168 0.778314 C\n0.596101 0.813133 0.569257 C\n0.393103 0.558257 0.595387 C\n0.662722 0.739832 0.221686 C\n0.993510 0.302577 0.696294 C\n0.934428 0.524314 0.780076 C\n0.052791 0.641846 0.457997 O\n0.913112 0.736986 0.115454 O\n0.057733 0.438536 0.923755 O\n0.025062 0.832611 0.038976 O\n0.915071 0.565860 0.584984 O\n0.279973 0.899445 0.971417 O\n0.405206 0.141846 0.457997 O\n0.278180 0.144443 0.253983 O\n0.712022 0.463978 0.631107 O\n0.947209 0.358154 0.542003 O\n0.793544 0.946715 0.462993 O\n0.720027 0.100555 0.028583 O\n0.388212 0.703700 0.395541 O\n0.494707 0.125717 0.709431 O\n0.373156 0.681391 0.906422 O\n0.327333 0.232681 0.607065 O\n0.133978 0.061464 0.076245 O\n0.785276 0.374283 0.290569 O\n0.007329 0.203700 0.395541 O\n0.769079 0.233387 0.809974 O\n0.942267 0.561464 0.076245 O\n0.919640 0.112462 0.227888 O\n0.691752 0.387538 0.772112 O\n0.992671 0.796300 0.604459 O\n0.959105 0.266613 0.190026 O\n0.086888 0.263014 0.884546 O\n0.651475 0.638554 0.009935 O\n0.287978 0.536022 0.368893 O\n0.611788 0.296300 0.604459 O\n0.919085 0.963978 0.631107 O\n0.533266 0.181391 0.906422 O\n0.669449 0.446715 0.462993 O\n0.997579 0.523649 0.736716 O\n0.310312 0.430623 0.679121 O\n0.301082 0.482034 0.837665 O\n0.385756 0.378005 0.514923 O\n0.720268 0.267319 0.392935 O\n0.721820 0.855557 0.746017 O\n0.388027 0.813861 0.776445 O\n0.368809 0.930623 0.679121 O\n0.308555 0.600555 0.028583 O\n0.691445 0.399445 0.971417 O\n0.866022 0.938536 0.923755 O\n0.689688 0.569377 0.320879 O\n0.463418 0.017966 0.162335 O\n0.080360 0.887538 0.772112 O\n0.505293 0.874283 0.290569 O\n0.611582 0.686139 0.223555 O\n0.358460 0.138554 0.009935 O\n0.330086 0.934140 0.415016 O\n0.002421 0.476351 0.263284 O\n0.870833 0.121995 0.485077 O\n0.308248 0.612462 0.227888 O\n0.388418 0.313861 0.776445 O\n0.986087 0.667389 0.961024 O\n0.536582 0.982034 0.837665 O\n0.698918 0.517966 0.162335 O\n0.611973 0.186139 0.223555 O\n0.129167 0.878005 0.514923 O\n0.641540 0.861446 0.990065 O\n0.260863 0.976351 0.263284 O\n0.672667 0.767319 0.392935 O\n0.974938 0.167389 0.961024 O\n0.202342 0.236986 0.115454 O\n0.975803 0.644443 0.253983 O\n0.230921 0.766613 0.190026 O\n0.348525 0.361446 0.990065 O\n0.594794 0.858154 0.542003 O\n0.739137 0.023649 0.736716 O\n0.279732 0.732681 0.607065 O\n0.797658 0.763014 0.884546 O\n0.626844 0.318609 0.093578 O\n0.084929 0.434140 0.415016 O\n0.024197 0.355557 0.746017 O\n0.206456 0.053285 0.537007 O\n0.040895 0.733387 0.809974 O\n0.614244 0.621995 0.485077 O\n0.631191 0.069377 0.320879 O\n0.214724 0.625717 0.709431 O\n0.330551 0.553285 0.537007 O\n0.466734 0.818609 0.093578 O\n0.013913 0.332611 0.038976 O\n0.669914 0.065860 0.584984 O\n0.080915 0.036022 0.368893 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Fe",
"Co",
"Ge",
"C",
"O"
],
"chemical_system": "C-Co-Fe-Ge-O",
"density": 2.140851731909462,
"density_atomic": 0.05963702932974677,
"volume": 3353.621101650692,
"volume_molar": 10.097989164923366,
"formula_full": "Fe8 Co16 Ge8 C84 O84",
"formula_reduced": "Fe2Co4Ge2(CO)21",
"formula_anonymous": "A2B2C4D21E21",
"energy": -1545.67310193,
"energy_per_atom": -7.728365509650001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1443.70910193,
"band_gap": 3.4105,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0199401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.254000Z",
"spacegroup": 15
},
{
"id": "mp-698277",
"created_at": "2022-09-04T14:46:32.632189Z",
"structure_string": "Co8 H80 C32 N32 O48\n1.0\n8.524992 8.597717 0.000000\n-8.524992 8.597717 0.000000\n0.000000 8.325003 13.011539\nCo H C N O\n8 80 32 32 48\ndirect\n0.251187 0.241194 0.996813 Co\n0.758806 0.748813 0.503187 Co\n0.748813 0.758806 0.003187 Co\n0.241194 0.251187 0.496813 Co\n0.748507 0.256814 0.002658 Co\n0.743186 0.251493 0.497342 Co\n0.251493 0.743186 0.997342 Co\n0.256814 0.748507 0.502658 Co\n0.543811 0.347227 0.669026 H\n0.652773 0.456189 0.830974 H\n0.456189 0.652773 0.330974 H\n0.347227 0.543811 0.169026 H\n0.503744 0.486047 0.607200 H\n0.513953 0.496256 0.892800 H\n0.496256 0.513953 0.392800 H\n0.486047 0.503744 0.107200 H\n0.240563 0.460210 0.821152 H\n0.539790 0.759437 0.678848 H\n0.759437 0.539790 0.178848 H\n0.460210 0.240563 0.321152 H\n0.330255 0.542188 0.688494 H\n0.457812 0.669745 0.811506 H\n0.669745 0.457812 0.311506 H\n0.542188 0.330255 0.188494 H\n0.970733 0.018040 0.326946 H\n0.981960 0.029267 0.173054 H\n0.029267 0.981960 0.673054 H\n0.018040 0.970733 0.826946 H\n0.003799 0.098464 0.389272 H\n0.901536 0.996201 0.110728 H\n0.996201 0.901536 0.610728 H\n0.098464 0.003799 0.889272 H\n0.172872 0.242236 0.306562 H\n0.757764 0.827128 0.193438 H\n0.827128 0.757764 0.693438 H\n0.242236 0.172872 0.806562 H\n0.252015 0.298871 0.172482 H\n0.701129 0.747985 0.327518 H\n0.747985 0.701129 0.827518 H\n0.298871 0.252015 0.672482 H\n0.583669 0.044468 0.399017 H\n0.955532 0.416331 0.100983 H\n0.416331 0.955532 0.600983 H\n0.044468 0.583669 0.899017 H\n0.706645 0.163931 0.333948 H\n0.836069 0.293355 0.166052 H\n0.293355 0.836069 0.666052 H\n0.163931 0.706645 0.833948 H\n0.493625 0.988085 0.315724 H\n0.011915 0.506375 0.184276 H\n0.506375 0.011915 0.684276 H\n0.988085 0.493625 0.815724 H\n0.556066 0.052839 0.179913 H\n0.947161 0.443934 0.320087 H\n0.443934 0.947161 0.820087 H\n0.052839 0.556066 0.679913 H\n0.930718 0.443547 0.607645 H\n0.556453 0.069282 0.892355 H\n0.069282 0.556453 0.392355 H\n0.443547 0.930718 0.107645 H\n0.805002 0.498300 0.672387 H\n0.501700 0.194998 0.827613 H\n0.194998 0.501700 0.327613 H\n0.498300 0.805002 0.172387 H\n0.937991 0.215988 0.829362 H\n0.784012 0.062009 0.670638 H\n0.062009 0.784012 0.170638 H\n0.215988 0.937991 0.329362 H\n0.010858 0.293641 0.694159 H\n0.706359 0.989142 0.805841 H\n0.989142 0.706359 0.305841 H\n0.293641 0.010858 0.194159 H\n0.284305 0.974730 0.041353 H\n0.025270 0.715695 0.458647 H\n0.715695 0.025270 0.958647 H\n0.974730 0.284305 0.541353 H\n0.505735 0.304487 0.975127 H\n0.695513 0.494265 0.524873 H\n0.494265 0.695513 0.024873 H\n0.304487 0.505735 0.475127 H\n0.992613 0.191579 0.014698 H\n0.808421 0.007387 0.485302 H\n0.007387 0.808421 0.985302 H\n0.191579 0.992613 0.514698 H\n0.175936 0.481110 0.038911 H\n0.518890 0.824064 0.461089 H\n0.824064 0.518890 0.961089 H\n0.481110 0.175936 0.538911 H\n0.391213 0.390942 0.760030 C\n0.609058 0.608787 0.739970 C\n0.608787 0.609058 0.239970 C\n0.390942 0.391213 0.260030 C\n0.114884 0.156601 0.235538 C\n0.843399 0.885116 0.264462 C\n0.885115 0.843399 0.764462 C\n0.156601 0.114884 0.735538 C\n0.216957 0.988886 0.007364 C\n0.011114 0.783043 0.492636 C\n0.783043 0.011114 0.992636 C\n0.988886 0.216957 0.507364 C\n0.489739 0.205905 0.020037 C\n0.794095 0.510261 0.479963 C\n0.510261 0.794095 0.979963 C\n0.205905 0.489739 0.520037 C\n0.647228 0.114755 0.242544 C\n0.885245 0.352772 0.257456 C\n0.352772 0.885245 0.757456 C\n0.114755 0.647228 0.742544 C\n0.855778 0.352144 0.765045 C\n0.647856 0.144222 0.734955 C\n0.144222 0.647856 0.234955 C\n0.352144 0.855778 0.265045 C\n0.013102 0.291154 0.976886 C\n0.708846 0.986898 0.523114 C\n0.986898 0.708846 0.023114 C\n0.291154 0.013102 0.476886 C\n0.276056 0.492197 0.004183 C\n0.507803 0.723944 0.495817 C\n0.723944 0.507803 0.995817 C\n0.492197 0.276056 0.504183 C\n0.483062 0.406557 0.670173 N\n0.593443 0.516938 0.829827 N\n0.516938 0.593443 0.329827 N\n0.406557 0.483062 0.170173 N\n0.318423 0.476162 0.757589 N\n0.523838 0.681577 0.742411 N\n0.681577 0.523838 0.242411 N\n0.476162 0.318423 0.257589 N\n0.029242 0.078882 0.326328 N\n0.921118 0.970758 0.173672 N\n0.970758 0.921118 0.673672 N\n0.078882 0.029242 0.826328 N\n0.188808 0.236465 0.238875 N\n0.763535 0.811192 0.261125 N\n0.811192 0.763535 0.761125 N\n0.236465 0.188808 0.738875 N\n0.646198 0.106785 0.332122 N\n0.893215 0.353802 0.167878 N\n0.353802 0.893215 0.667878 N\n0.106785 0.646198 0.832122 N\n0.564210 0.036862 0.246858 N\n0.963138 0.435790 0.253142 N\n0.435790 0.963138 0.753142 N\n0.036862 0.564210 0.746858 N\n0.864351 0.437301 0.674284 N\n0.562699 0.135649 0.825716 N\n0.135649 0.562699 0.325716 N\n0.437301 0.864351 0.174284 N\n0.940245 0.278777 0.761949 N\n0.721223 0.059755 0.738051 N\n0.059755 0.721223 0.238051 N\n0.278777 0.940245 0.261949 N\n0.375314 0.298201 0.841604 O\n0.701799 0.624686 0.658396 O\n0.624686 0.701799 0.158396 O\n0.298201 0.375314 0.341604 O\n0.126727 0.149724 0.152151 O\n0.850276 0.873273 0.347849 O\n0.873273 0.850276 0.847849 O\n0.149724 0.126727 0.652151 O\n0.189973 0.094048 0.975559 O\n0.905952 0.810027 0.524441 O\n0.810027 0.905952 0.024441 O\n0.094048 0.189973 0.475559 O\n0.387408 0.147535 0.044825 O\n0.852465 0.612592 0.455175 O\n0.612592 0.852465 0.955175 O\n0.147535 0.387408 0.544825 O\n0.117507 0.341536 0.956055 O\n0.658464 0.882493 0.543945 O\n0.882493 0.658464 0.043945 O\n0.341536 0.117507 0.456055 O\n0.324936 0.400611 0.998050 O\n0.599389 0.675064 0.501950 O\n0.675064 0.599389 0.001950 O\n0.400611 0.324936 0.498050 O\n0.770650 0.343538 0.848727 O\n0.656462 0.229350 0.651273 O\n0.229350 0.656462 0.151273 O\n0.343538 0.770650 0.348727 O\n0.725484 0.192951 0.157549 O\n0.807049 0.274516 0.342451 O\n0.274516 0.807049 0.842451 O\n0.192951 0.725484 0.657549 O\n0.931132 0.348367 0.956597 O\n0.651633 0.068868 0.543403 O\n0.068868 0.651633 0.043403 O\n0.348367 0.931132 0.456597 O\n0.335150 0.596119 0.972819 O\n0.403881 0.664850 0.527181 O\n0.664850 0.403881 0.027181 O\n0.596119 0.335150 0.472819 O\n0.171612 0.898906 0.001717 O\n0.101094 0.828388 0.498283 O\n0.828388 0.101094 0.998283 O\n0.898906 0.171612 0.501717 O\n0.573813 0.158172 0.043745 O\n0.841828 0.426187 0.456255 O\n0.426187 0.841828 0.956255 O\n0.158172 0.573813 0.543745 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.874055491306057,
"density_atomic": 0.10485622206957944,
"volume": 1907.3736975502131,
"volume_molar": 5.743236444284526,
"formula_full": "Co8 H80 C32 N32 O48",
"formula_reduced": "CoH10C4(N2O3)2",
"formula_anonymous": "AB4C4D6E10",
"energy": -1305.66119297,
"energy_per_atom": -6.52830596485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1248.02919297,
"band_gap": 2.7053,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.99887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.948000Z",
"spacegroup": 15
},
{
"id": "mp-722571",
"created_at": "2022-09-04T14:39:11.150209Z",
"structure_string": "Re20 H20 C80 O80\n1.0\n-9.367731 0.000000 0.000000\n-1.416130 -18.564458 0.000000\n-0.622999 -4.323712 19.047432\nRe H C O\n20 20 80 80\ndirect\n0.532690 0.131524 0.166265 Re\n0.467310 0.868476 0.833735 Re\n0.580790 0.109779 0.347846 Re\n0.419210 0.890221 0.652154 Re\n0.471045 0.277823 0.376667 Re\n0.528955 0.722177 0.623333 Re\n0.578629 0.391217 0.229816 Re\n0.421371 0.608783 0.770184 Re\n0.463337 0.321574 0.100348 Re\n0.536663 0.678426 0.899652 Re\n0.975294 0.636712 0.164478 Re\n0.024706 0.363288 0.835522 Re\n0.048435 0.603683 0.344945 Re\n0.951565 0.396317 0.655055 Re\n0.018553 0.774900 0.375900 Re\n0.981447 0.225100 0.624100 Re\n0.134420 0.879571 0.225018 Re\n0.865580 0.120429 0.774982 Re\n0.945749 0.828411 0.103154 Re\n0.054251 0.171589 0.896846 Re\n0.574129 0.151677 0.251922 H\n0.425871 0.848323 0.748078 H\n0.496810 0.204757 0.326386 H\n0.503190 0.795243 0.673614 H\n0.550122 0.301213 0.287978 H\n0.449878 0.698787 0.712022 H\n0.472337 0.330001 0.192559 H\n0.527663 0.669999 0.807441 H\n0.525331 0.232978 0.160170 H\n0.474669 0.767022 0.839830 H\n0.002602 0.652918 0.253474 H\n0.997398 0.347082 0.746526 H\n0.082631 0.702568 0.329295 H\n0.917369 0.297432 0.670705 H\n0.043435 0.803280 0.280641 H\n0.956565 0.196720 0.719359 H\n0.972701 0.851119 0.189386 H\n0.027299 0.148881 0.810614 H\n0.996526 0.736636 0.160628 H\n0.003474 0.263364 0.839372 H\n0.324874 0.120690 0.190894 C\n0.675126 0.879310 0.809106 C\n0.569717 0.025622 0.188960 C\n0.430283 0.974378 0.811040 C\n0.495892 0.124536 0.070534 C\n0.504108 0.875464 0.929466 C\n0.740444 0.145669 0.144204 C\n0.259556 0.854331 0.855796 C\n0.373972 0.088964 0.364039 C\n0.626028 0.911036 0.635961 C\n0.612723 0.087201 0.447998 C\n0.387277 0.912799 0.552002 C\n0.635991 0.007142 0.348403 C\n0.364009 0.992859 0.651597 C\n0.786095 0.133356 0.331765 C\n0.213905 0.866644 0.668235 C\n0.276272 0.273928 0.338888 C\n0.723728 0.726072 0.661112 C\n0.409819 0.368913 0.405694 C\n0.590181 0.631087 0.594306 C\n0.409457 0.220995 0.466941 C\n0.590543 0.779005 0.533059 C\n0.670355 0.279857 0.410292 C\n0.329645 0.720143 0.589708 C\n0.386924 0.443565 0.232885 C\n0.613076 0.556435 0.767115 C\n0.635022 0.470038 0.152554 C\n0.364978 0.529962 0.847446 C\n0.652692 0.442154 0.296141 C\n0.347308 0.557846 0.703859 C\n0.765262 0.330439 0.227656 C\n0.234738 0.669561 0.772344 C\n0.262307 0.303345 0.134348 C\n0.737693 0.696655 0.865652 C\n0.424995 0.297638 0.011036 C\n0.575005 0.702362 0.988964 C\n0.400850 0.424213 0.063733 C\n0.599150 0.575787 0.936267 C\n0.665274 0.335284 0.066640 C\n0.334726 0.664716 0.933360 C\n0.766565 0.642317 0.191381 C\n0.233435 0.357683 0.808619 C\n0.975157 0.530234 0.181845 C\n0.024843 0.469766 0.818155 C\n0.930693 0.638618 0.067923 C\n0.069307 0.361382 0.932077 C\n0.185357 0.632126 0.140481 C\n0.814643 0.367874 0.859519 C\n0.839385 0.609709 0.371881 C\n0.160615 0.390291 0.628119 C\n0.098698 0.574695 0.443070 C\n0.901302 0.425305 0.556930 C\n0.040674 0.500105 0.342829 C\n0.959326 0.499895 0.657171 C\n0.257646 0.599331 0.320145 C\n0.742354 0.400669 0.679855 C\n0.816194 0.786689 0.341675 C\n0.183806 0.213311 0.658325 C\n0.997920 0.867762 0.406642 C\n0.002080 0.132238 0.593358 C\n0.953916 0.722865 0.468045 C\n0.046084 0.277135 0.531955 C\n0.224101 0.758179 0.403299 C\n0.775899 0.241821 0.596701 C\n0.990083 0.960629 0.237593 C\n0.009917 0.039371 0.762407 C\n0.215957 0.944782 0.143993 C\n0.784043 0.055218 0.856007 C\n0.263001 0.911064 0.287024 C\n0.736999 0.088936 0.712976 C\n0.276729 0.796576 0.214427 C\n0.723271 0.203424 0.785573 C\n0.744366 0.822752 0.141595 C\n0.255634 0.177248 0.858405 C\n0.877894 0.812265 0.015293 C\n0.122106 0.187735 0.984707 C\n0.908138 0.933937 0.071427 C\n0.091862 0.066063 0.928573 C\n0.142799 0.824019 0.061204 C\n0.857201 0.175981 0.938796 C\n0.205480 0.112150 0.205188 O\n0.794520 0.887850 0.794812 O\n0.592602 0.961769 0.198836 O\n0.407398 0.038231 0.801164 O\n0.473681 0.115882 0.014797 O\n0.526319 0.884118 0.985203 O\n0.859757 0.154591 0.130796 O\n0.140243 0.845409 0.869204 O\n0.254347 0.079196 0.375555 O\n0.745653 0.920804 0.624445 O\n0.632691 0.071665 0.508273 O\n0.367309 0.928335 0.491727 O\n0.668273 0.944924 0.351874 O\n0.331727 0.055076 0.648126 O\n0.906444 0.143531 0.325163 O\n0.093556 0.856469 0.674837 O\n0.163951 0.269728 0.318091 O\n0.836049 0.730272 0.681909 O\n0.371808 0.423039 0.423450 O\n0.628192 0.576961 0.576550 O\n0.369349 0.188427 0.521160 O\n0.630651 0.811573 0.478840 O\n0.787291 0.280631 0.427466 O\n0.212709 0.719369 0.572534 O\n0.274240 0.473741 0.232852 O\n0.725760 0.526259 0.767148 O\n0.671323 0.517545 0.107296 O\n0.328677 0.482455 0.892704 O\n0.695812 0.473041 0.335998 O\n0.304188 0.526959 0.664002 O\n0.870613 0.294003 0.228215 O\n0.129387 0.705997 0.771785 O\n0.145253 0.295264 0.152706 O\n0.854747 0.704736 0.847294 O\n0.403494 0.285973 0.956292 O\n0.596506 0.714027 0.043708 O\n0.357466 0.485558 0.044785 O\n0.642534 0.514442 0.955215 O\n0.780975 0.342395 0.044867 O\n0.219025 0.657605 0.955133 O\n0.647094 0.642390 0.208131 O\n0.352906 0.357610 0.791869 O\n0.973345 0.466543 0.188272 O\n0.026655 0.533457 0.811728 O\n0.904597 0.635787 0.010778 O\n0.095403 0.364213 0.989222 O\n0.305576 0.628875 0.125279 O\n0.694424 0.371125 0.874721 O\n0.721026 0.612863 0.390391 O\n0.278974 0.387137 0.609609 O\n0.132290 0.556024 0.501643 O\n0.867710 0.443976 0.498357 O\n0.038048 0.437448 0.344276 O\n0.961952 0.562552 0.655724 O\n0.379801 0.594871 0.309838 O\n0.620199 0.405129 0.690162 O\n0.701158 0.791761 0.320664 O\n0.298842 0.208239 0.679336 O\n0.988345 0.922779 0.426004 O\n0.011655 0.077221 0.573996 O\n0.909999 0.693014 0.522614 O\n0.090001 0.306986 0.477386 O\n0.343489 0.746298 0.418457 O\n0.656511 0.253702 0.581543 O\n0.909030 0.008490 0.244883 O\n0.090970 0.991510 0.755117 O\n0.264722 0.985494 0.096482 O\n0.735278 0.014506 0.903518 O\n0.338804 0.931311 0.323765 O\n0.661196 0.068689 0.676235 O\n0.358546 0.748251 0.209597 O\n0.641454 0.251749 0.790403 O\n0.626416 0.819468 0.160171 O\n0.373584 0.180532 0.839829 O\n0.839650 0.808053 0.960307 O\n0.160350 0.191947 0.039693 O\n0.881613 0.997606 0.056702 O\n0.118387 0.002394 0.943298 O\n0.253944 0.818128 0.034487 O\n0.746056 0.181872 0.965513 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 3.00032212554307,
"density_atomic": 0.060377743540371905,
"volume": 3312.4788750389275,
"volume_molar": 9.974107025005436,
"formula_full": "Re20 H20 C80 O80",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -1631.51601459,
"energy_per_atom": -8.15758007295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1576.55601459,
"band_gap": 2.9087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.437000Z",
"spacegroup": 2
},
{
"id": "mp-1203177",
"created_at": "2022-09-04T14:44:19.944227Z",
"structure_string": "H144 W8 C48\n1.0\n6.483689 0.000000 0.000000\n0.000000 13.547906 0.000000\n0.000000 0.000000 21.656549\nH W C\n144 8 48\ndirect\n0.849536 0.952044 0.241251 H\n0.150464 0.047956 0.741251 H\n0.849536 0.547956 0.741251 H\n0.150464 0.452044 0.241251 H\n0.972322 0.853291 0.281150 H\n0.027678 0.146709 0.781150 H\n0.972322 0.646709 0.781150 H\n0.027678 0.353291 0.281150 H\n0.943837 0.848160 0.199615 H\n0.056163 0.151840 0.699615 H\n0.943837 0.651840 0.699615 H\n0.056163 0.348160 0.199615 H\n0.588477 0.968676 0.184839 H\n0.411523 0.031324 0.684839 H\n0.588477 0.531324 0.684839 H\n0.411523 0.468676 0.184839 H\n0.568611 0.865481 0.134057 H\n0.431389 0.134519 0.634057 H\n0.568611 0.634519 0.634057 H\n0.431389 0.365481 0.134057 H\n0.348523 0.905568 0.176236 H\n0.651477 0.094432 0.676236 H\n0.348523 0.594432 0.676236 H\n0.651477 0.405568 0.176236 H\n0.579328 0.993530 0.275981 H\n0.420672 0.006470 0.775981 H\n0.579328 0.506470 0.775981 H\n0.420672 0.493530 0.275981 H\n0.356395 0.936436 0.309048 H\n0.643605 0.063564 0.809048 H\n0.356395 0.563564 0.809048 H\n0.643605 0.436436 0.309048 H\n0.601083 0.923854 0.345407 H\n0.398917 0.076146 0.845407 H\n0.601083 0.576146 0.845407 H\n0.398917 0.423854 0.345407 H\n0.720456 0.608978 0.269071 H\n0.279544 0.391022 0.769071 H\n0.720456 0.891022 0.769071 H\n0.279544 0.108978 0.269071 H\n0.914511 0.669498 0.224131 H\n0.085489 0.330502 0.724131 H\n0.914511 0.830502 0.724131 H\n0.085489 0.169498 0.224131 H\n0.902420 0.688176 0.305958 H\n0.097580 0.311824 0.805958 H\n0.902420 0.811824 0.805958 H\n0.097580 0.188176 0.305958 H\n0.371825 0.635615 0.205589 H\n0.628175 0.364385 0.705589 H\n0.371825 0.864385 0.705589 H\n0.628175 0.135615 0.205589 H\n0.255990 0.743671 0.173141 H\n0.744010 0.256329 0.673141 H\n0.255990 0.756329 0.673141 H\n0.744010 0.243671 0.173141 H\n0.494532 0.698477 0.142959 H\n0.505468 0.301523 0.642959 H\n0.494532 0.801523 0.642959 H\n0.505468 0.198477 0.142959 H\n0.397526 0.665819 0.330837 H\n0.602474 0.334181 0.830837 H\n0.397526 0.834181 0.830837 H\n0.602474 0.165819 0.330837 H\n0.509439 0.764514 0.374156 H\n0.490561 0.235486 0.874156 H\n0.509439 0.735486 0.874156 H\n0.490561 0.264514 0.374156 H\n0.263213 0.781185 0.338373 H\n0.736787 0.218815 0.838373 H\n0.263213 0.718815 0.838373 H\n0.736787 0.281185 0.338373 H\n0.835074 0.704674 0.069024 H\n0.164926 0.295326 0.569024 H\n0.835074 0.795326 0.569024 H\n0.164926 0.204674 0.069024 H\n0.817919 0.595331 0.114768 H\n0.182081 0.404669 0.614768 H\n0.817919 0.904669 0.614768 H\n0.182081 0.095331 0.114768 H\n0.059535 0.631112 0.083402 H\n0.940465 0.368888 0.583402 H\n0.059535 0.868888 0.583402 H\n0.940465 0.131112 0.083402 H\n0.835565 0.734404 0.970921 H\n0.164435 0.265596 0.470921 H\n0.835565 0.765596 0.470921 H\n0.164435 0.234404 0.970921 H\n0.074058 0.674689 0.951533 H\n0.925942 0.325311 0.451533 H\n0.074058 0.825311 0.451533 H\n0.925942 0.174689 0.951533 H\n0.856379 0.661361 0.902499 H\n0.143621 0.338639 0.402499 H\n0.856379 0.838639 0.402499 H\n0.143621 0.161361 0.902499 H\n0.561964 0.690740 0.012618 H\n0.438036 0.309260 0.512618 H\n0.561964 0.809260 0.512618 H\n0.438036 0.190740 0.012618 H\n0.451114 0.596322 0.965801 H\n0.548886 0.403678 0.465801 H\n0.451114 0.903678 0.465801 H\n0.548886 0.096322 0.965801 H\n0.465616 0.580043 0.046899 H\n0.534384 0.419957 0.546899 H\n0.465616 0.919957 0.546899 H\n0.534384 0.080043 0.046899 H\n0.013151 0.367823 0.041268 H\n0.986849 0.632177 0.541268 H\n0.013151 0.132177 0.541268 H\n0.986849 0.867823 0.041268 H\n0.160425 0.468373 0.072466 H\n0.839575 0.531627 0.572466 H\n0.160425 0.031627 0.572466 H\n0.839575 0.968373 0.072466 H\n0.917832 0.436196 0.105969 H\n0.082168 0.563804 0.605969 H\n0.917832 0.063804 0.605969 H\n0.082168 0.936196 0.105969 H\n0.021100 0.406815 0.916927 H\n0.978900 0.593185 0.416927 H\n0.021100 0.093185 0.416927 H\n0.978900 0.906815 0.916927 H\n0.919835 0.509195 0.874616 H\n0.080165 0.490805 0.374616 H\n0.919835 0.990805 0.374616 H\n0.080165 0.009195 0.874616 H\n0.160768 0.521111 0.913749 H\n0.839232 0.478889 0.413749 H\n0.160768 0.978889 0.413749 H\n0.839232 0.021111 0.913749 H\n0.677197 0.349835 0.974670 H\n0.322803 0.650165 0.474670 H\n0.677197 0.150165 0.474670 H\n0.322803 0.849835 0.974670 H\n0.489979 0.415301 0.019965 H\n0.510021 0.584699 0.519965 H\n0.489979 0.084699 0.519965 H\n0.510021 0.915301 0.019965 H\n0.514445 0.440128 0.939053 H\n0.485555 0.559872 0.439053 H\n0.514445 0.059872 0.439053 H\n0.485555 0.940128 0.939053 H\n0.579305 0.787626 0.252159 W\n0.420695 0.212374 0.752159 W\n0.579305 0.712374 0.752159 W\n0.420695 0.287626 0.252159 W\n0.836353 0.526772 0.996959 W\n0.163647 0.473228 0.496959 W\n0.836353 0.973228 0.496959 W\n0.163647 0.026772 0.996959 W\n0.868265 0.871526 0.242706 C\n0.131735 0.128474 0.742706 C\n0.868265 0.628474 0.742706 C\n0.131735 0.371526 0.242706 C\n0.516917 0.896070 0.178479 C\n0.483083 0.103930 0.678479 C\n0.516917 0.603930 0.678479 C\n0.483083 0.396070 0.178479 C\n0.522559 0.928012 0.300393 C\n0.477441 0.071988 0.800393 C\n0.522559 0.571988 0.800393 C\n0.477441 0.428012 0.300393 C\n0.810460 0.677850 0.263787 C\n0.189540 0.322150 0.763787 C\n0.810460 0.822150 0.763787 C\n0.189540 0.177850 0.263787 C\n0.403219 0.708847 0.185260 C\n0.596781 0.291153 0.685260 C\n0.403219 0.791153 0.685260 C\n0.596781 0.208847 0.185260 C\n0.415660 0.746876 0.333281 C\n0.584340 0.253124 0.833281 C\n0.415660 0.753124 0.833281 C\n0.584340 0.246876 0.333281 C\n0.892608 0.629086 0.074212 C\n0.107392 0.370914 0.574212 C\n0.892608 0.870914 0.574212 C\n0.107392 0.129086 0.074212 C\n0.904867 0.667788 0.951067 C\n0.095133 0.332212 0.451067 C\n0.904867 0.832212 0.451067 C\n0.095133 0.167788 0.951067 C\n0.547532 0.610669 0.006640 C\n0.452468 0.389331 0.506640 C\n0.547532 0.889331 0.506640 C\n0.452468 0.110669 0.006640 C\n0.004012 0.441954 0.062375 C\n0.995988 0.558046 0.562375 C\n0.004012 0.058046 0.562375 C\n0.995988 0.941954 0.062375 C\n0.006445 0.488012 0.916201 C\n0.993555 0.511988 0.416201 C\n0.006445 0.011988 0.416201 C\n0.993555 0.988012 0.916201 C\n0.599190 0.421496 0.981434 C\n0.400810 0.578504 0.481434 C\n0.599190 0.078504 0.481434 C\n0.400810 0.921496 0.981434 C\n",
"nsites": 200,
"nelements": 3,
"elements": [
"H",
"W",
"C"
],
"chemical_system": "C-H-W",
"density": 1.9137302628124082,
"density_atomic": 0.10513477594027283,
"volume": 1902.3201239675461,
"volume_molar": 5.728019778556607,
"formula_full": "H144 W8 C48",
"formula_reduced": "H18WC6",
"formula_anonymous": "AB6C18",
"energy": -1034.37469951,
"energy_per_atom": -5.17187349755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1034.37469951,
"band_gap": 2.7408,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.872000Z",
"spacegroup": 29
},
{
"id": "mp-721035",
"created_at": "2022-09-04T14:47:38.533994Z",
"structure_string": "Cu8 H96 N48 O48\n1.0\n7.587464 0.000000 0.000000\n0.000000 12.086998 0.000000\n0.000000 0.000000 25.884704\nCu H N O\n8 96 48 48\ndirect\n0.500000 0.515340 0.405626 Cu\n0.500000 0.484660 0.594374 Cu\n0.000000 0.015340 0.094374 Cu\n0.000000 0.984660 0.905626 Cu\n0.500000 0.586165 0.111043 Cu\n0.500000 0.413835 0.888957 Cu\n0.000000 0.086165 0.388957 Cu\n0.000000 0.913835 0.611043 Cu\n0.745096 0.536421 0.315314 H\n0.745096 0.463579 0.684686 H\n0.754904 0.036421 0.184686 H\n0.754904 0.963579 0.815314 H\n0.254904 0.463579 0.684686 H\n0.254904 0.536421 0.315314 H\n0.245096 0.963579 0.815314 H\n0.245096 0.036421 0.184686 H\n0.897813 0.282943 0.388055 H\n0.897813 0.717057 0.611945 H\n0.602187 0.782943 0.111945 H\n0.602187 0.217057 0.888055 H\n0.102187 0.717057 0.611945 H\n0.102187 0.282943 0.388055 H\n0.397813 0.217057 0.888055 H\n0.397813 0.782943 0.111945 H\n0.393758 0.284466 0.287524 H\n0.393758 0.715534 0.712476 H\n0.106242 0.784466 0.212476 H\n0.106242 0.215534 0.787524 H\n0.606242 0.715534 0.712476 H\n0.606242 0.284466 0.287524 H\n0.893758 0.215534 0.787524 H\n0.893758 0.784466 0.212476 H\n0.801673 0.532595 0.443310 H\n0.801673 0.467405 0.556690 H\n0.698327 0.032595 0.056690 H\n0.698327 0.967405 0.943310 H\n0.198327 0.467405 0.556690 H\n0.198327 0.532595 0.443310 H\n0.301673 0.967405 0.943310 H\n0.301673 0.032595 0.056690 H\n0.899611 0.766972 0.360604 H\n0.899611 0.233028 0.639396 H\n0.600389 0.266972 0.139396 H\n0.600389 0.733028 0.860604 H\n0.100389 0.233028 0.639396 H\n0.100389 0.766972 0.360604 H\n0.399611 0.733028 0.860604 H\n0.399611 0.266972 0.139396 H\n0.674338 0.630902 0.466475 H\n0.674338 0.369098 0.533525 H\n0.825662 0.130902 0.033525 H\n0.825662 0.869098 0.966475 H\n0.325662 0.369098 0.533525 H\n0.325662 0.630902 0.466475 H\n0.174338 0.869098 0.966475 H\n0.174338 0.130902 0.033525 H\n0.691221 0.541549 0.083607 H\n0.691221 0.458451 0.916393 H\n0.808779 0.041549 0.416393 H\n0.808779 0.958451 0.583607 H\n0.308779 0.458451 0.916393 H\n0.308779 0.541549 0.083607 H\n0.191221 0.958451 0.583607 H\n0.191221 0.041549 0.416393 H\n0.898444 0.430174 0.129601 H\n0.898444 0.569826 0.870399 H\n0.601556 0.930174 0.370399 H\n0.601556 0.069826 0.629601 H\n0.101556 0.569826 0.870399 H\n0.101556 0.430174 0.129601 H\n0.398444 0.069826 0.629601 H\n0.398444 0.930174 0.370399 H\n0.812779 0.806099 0.874819 H\n0.812779 0.193901 0.125181 H\n0.687221 0.306099 0.625181 H\n0.687221 0.693901 0.374819 H\n0.187221 0.193901 0.125181 H\n0.187221 0.806099 0.874819 H\n0.312779 0.693901 0.374819 H\n0.312779 0.306099 0.625181 H\n0.721533 0.568089 0.110875 H\n0.721533 0.431911 0.889125 H\n0.778467 0.068089 0.389125 H\n0.778467 0.931911 0.610875 H\n0.278467 0.431911 0.889125 H\n0.278467 0.568089 0.110875 H\n0.221533 0.931911 0.610875 H\n0.221533 0.068089 0.389125 H\n0.693386 0.741360 0.393283 H\n0.693386 0.258640 0.606717 H\n0.806614 0.241360 0.106717 H\n0.806614 0.758640 0.893283 H\n0.306614 0.258640 0.606717 H\n0.306614 0.741360 0.393283 H\n0.193386 0.758640 0.893283 H\n0.193386 0.241360 0.106717 H\n0.948797 0.605705 0.183571 H\n0.948797 0.394295 0.816429 H\n0.551203 0.105705 0.316429 H\n0.551203 0.894295 0.683571 H\n0.051203 0.394295 0.816429 H\n0.051203 0.605705 0.183571 H\n0.448797 0.894295 0.683571 H\n0.448797 0.105705 0.316429 H\n0.642899 0.510850 0.339664 N\n0.642899 0.489150 0.660336 N\n0.857101 0.010850 0.160336 N\n0.857101 0.989150 0.839664 N\n0.357101 0.489150 0.660336 N\n0.357101 0.510850 0.339664 N\n0.142899 0.989150 0.839664 N\n0.142899 0.010850 0.160336 N\n0.676298 0.548357 0.456336 N\n0.676298 0.451643 0.543664 N\n0.823702 0.048357 0.043664 N\n0.823702 0.951643 0.956336 N\n0.323702 0.451643 0.543664 N\n0.323702 0.548357 0.456336 N\n0.176298 0.951643 0.956336 N\n0.176298 0.048357 0.043664 N\n0.657747 0.059881 0.250356 N\n0.657747 0.940119 0.749644 N\n0.842253 0.559881 0.249644 N\n0.842253 0.440119 0.750356 N\n0.342253 0.940119 0.749644 N\n0.342253 0.059881 0.250356 N\n0.157747 0.440119 0.750356 N\n0.157747 0.559881 0.249644 N\n0.665239 0.449785 0.005237 N\n0.665239 0.550215 0.994763 N\n0.834761 0.949785 0.494763 N\n0.834761 0.050215 0.505237 N\n0.334761 0.550215 0.994763 N\n0.334761 0.449785 0.005237 N\n0.165239 0.050215 0.505237 N\n0.165239 0.949785 0.494763 N\n0.500000 0.770533 0.287158 N\n0.500000 0.229467 0.712842 N\n0.000000 0.270533 0.212842 N\n0.000000 0.729467 0.787158 N\n0.500000 0.233398 0.438177 N\n0.500000 0.766602 0.561823 N\n0.000000 0.733398 0.061823 N\n0.000000 0.266602 0.938177 N\n0.500000 0.303679 0.213348 N\n0.500000 0.696321 0.786652 N\n0.000000 0.803679 0.286652 N\n0.000000 0.196321 0.713348 N\n0.500000 0.827095 0.025238 N\n0.500000 0.172905 0.974762 N\n0.000000 0.327095 0.474762 N\n0.000000 0.672905 0.525238 N\n0.500000 0.531824 0.309193 O\n0.500000 0.468176 0.690807 O\n0.000000 0.031824 0.190807 O\n0.000000 0.968176 0.809193 O\n0.500000 0.881388 0.371272 O\n0.500000 0.118612 0.628728 O\n0.000000 0.381388 0.128728 O\n0.000000 0.618612 0.871272 O\n0.500000 0.829745 0.251570 O\n0.500000 0.170255 0.748430 O\n0.000000 0.329745 0.248430 O\n0.000000 0.670255 0.751570 O\n0.500000 0.337664 0.443245 O\n0.500000 0.662336 0.556755 O\n0.000000 0.837664 0.056755 O\n0.000000 0.162336 0.943245 O\n0.500000 0.191169 0.391962 O\n0.500000 0.808831 0.608038 O\n0.000000 0.691169 0.108038 O\n0.000000 0.308831 0.891962 O\n0.500000 0.171574 0.476833 O\n0.500000 0.828426 0.523167 O\n0.000000 0.671574 0.023167 O\n0.000000 0.328426 0.976833 O\n0.500000 0.278537 0.116348 O\n0.500000 0.721463 0.883652 O\n0.000000 0.778537 0.383652 O\n0.000000 0.221463 0.616348 O\n0.500000 0.053218 0.238034 O\n0.500000 0.946782 0.761966 O\n0.000000 0.553218 0.261966 O\n0.000000 0.446782 0.738034 O\n0.500000 0.315498 0.271063 O\n0.500000 0.684502 0.728937 O\n0.000000 0.815498 0.228937 O\n0.000000 0.184502 0.771063 O\n0.500000 0.750061 0.129326 O\n0.500000 0.249939 0.870674 O\n0.000000 0.250061 0.370674 O\n0.000000 0.749939 0.629326 O\n0.500000 0.609984 0.989319 O\n0.500000 0.390016 0.010681 O\n0.000000 0.109984 0.510681 O\n0.000000 0.890016 0.489319 O\n0.500000 0.922790 0.035554 O\n0.500000 0.077210 0.964446 O\n0.000000 0.422790 0.464446 O\n0.000000 0.577210 0.535554 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Cu",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O",
"density": 1.430783569560887,
"density_atomic": 0.08425034711615012,
"volume": 2373.8774598076593,
"volume_molar": 7.147912104976483,
"formula_full": "Cu8 H96 N48 O48",
"formula_reduced": "CuH12(NO)6",
"formula_anonymous": "AB6C6D12",
"energy": -1005.04159261,
"energy_per_atom": -5.02520796305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -954.73759261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6117004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.321000Z",
"spacegroup": 58
},
{
"id": "mp-1203909",
"created_at": "2022-09-04T14:46:08.506455Z",
"structure_string": "K4 Zn4 Si12 H132 C48\n1.0\n11.733618 0.000000 0.000000\n0.000000 19.815374 0.000000\n-4.807458 0.000000 10.851660\nK Zn Si H C\n4 4 12 132 48\ndirect\n0.434711 0.374107 0.704463 K\n0.565289 0.874107 0.795537 K\n0.565289 0.625893 0.295537 K\n0.434711 0.125893 0.204463 K\n0.419752 0.625506 0.852851 Zn\n0.580248 0.125506 0.647149 Zn\n0.580248 0.374494 0.147149 Zn\n0.419752 0.874494 0.352851 Zn\n0.292875 0.561927 0.566740 Si\n0.707125 0.061927 0.933260 Si\n0.707125 0.438073 0.433260 Si\n0.292875 0.938073 0.066740 Si\n0.196133 0.622298 0.964790 Si\n0.803867 0.122298 0.535210 Si\n0.803867 0.377702 0.035210 Si\n0.196133 0.877702 0.464790 Si\n0.695771 0.694163 0.935944 Si\n0.304229 0.194163 0.564056 Si\n0.304229 0.305837 0.064056 Si\n0.695771 0.805837 0.435944 Si\n0.337474 0.507914 0.770155 H\n0.662526 0.007914 0.729845 H\n0.662526 0.492086 0.229845 H\n0.337474 0.992086 0.270155 H\n0.478323 0.525842 0.749478 H\n0.521677 0.025842 0.750522 H\n0.521677 0.474158 0.250522 H\n0.478323 0.974158 0.249478 H\n0.182215 0.449643 0.493343 H\n0.817785 0.949643 0.006657 H\n0.817785 0.550357 0.506657 H\n0.182215 0.050357 0.993343 H\n0.174393 0.501504 0.369733 H\n0.825607 0.001504 0.130267 H\n0.825607 0.498496 0.630267 H\n0.174393 0.998496 0.869733 H\n0.312568 0.456339 0.452233 H\n0.687432 0.956339 0.047767 H\n0.687432 0.543661 0.547767 H\n0.312568 0.043661 0.952233 H\n0.167565 0.659770 0.589035 H\n0.832435 0.159770 0.910965 H\n0.832435 0.340230 0.410965 H\n0.167565 0.840230 0.089035 H\n0.096232 0.623394 0.439884 H\n0.903768 0.123394 0.060116 H\n0.903768 0.376606 0.560116 H\n0.096232 0.876606 0.939884 H\n0.082676 0.583424 0.567717 H\n0.917324 0.083424 0.932283 H\n0.917324 0.416576 0.432283 H\n0.082676 0.916576 0.067717 H\n0.409645 0.667526 0.054368 H\n0.590355 0.167526 0.445632 H\n0.590355 0.332474 0.945632 H\n0.409645 0.832474 0.554368 H\n0.408811 0.576316 0.049451 H\n0.591189 0.076316 0.450549 H\n0.591189 0.423684 0.950549 H\n0.408811 0.923684 0.549451 H\n0.118980 0.692060 0.771855 H\n0.881020 0.192060 0.728145 H\n0.881020 0.307940 0.228145 H\n0.118980 0.807940 0.271855 H\n0.014043 0.696276 0.845372 H\n0.985957 0.196276 0.654628 H\n0.985957 0.303724 0.154628 H\n0.014043 0.803724 0.345372 H\n0.154157 0.743824 0.903930 H\n0.845843 0.243824 0.596070 H\n0.845843 0.256176 0.096070 H\n0.154157 0.756176 0.403930 H\n0.202217 0.676088 0.160790 H\n0.797783 0.176088 0.339210 H\n0.797783 0.323912 0.839210 H\n0.202217 0.823912 0.660790 H\n0.060506 0.632194 0.080938 H\n0.939494 0.132194 0.419062 H\n0.939494 0.367806 0.919062 H\n0.060506 0.867806 0.580938 H\n0.197098 0.586401 0.169307 H\n0.802902 0.086401 0.330693 H\n0.802902 0.413599 0.830693 H\n0.197098 0.913599 0.669307 H\n0.160596 0.497354 0.948182 H\n0.839404 0.997354 0.551818 H\n0.839404 0.502646 0.051818 H\n0.160596 0.002646 0.448182 H\n0.019463 0.541732 0.868398 H\n0.980537 0.041732 0.631602 H\n0.980537 0.458268 0.131602 H\n0.019463 0.958268 0.368398 H\n0.128966 0.532592 0.800830 H\n0.871034 0.032592 0.699170 H\n0.871034 0.467408 0.199170 H\n0.128966 0.967408 0.300830 H\n0.489583 0.748729 0.893938 H\n0.510417 0.248729 0.606062 H\n0.510417 0.251271 0.106062 H\n0.489583 0.751271 0.393938 H\n0.501613 0.721959 0.753552 H\n0.498387 0.221960 0.746448 H\n0.498387 0.278041 0.246448 H\n0.501613 0.778041 0.253552 H\n0.737831 0.653765 0.756744 H\n0.262169 0.153765 0.743256 H\n0.262169 0.346235 0.243256 H\n0.737831 0.846235 0.256744 H\n0.848734 0.619281 0.895642 H\n0.151266 0.119281 0.604358 H\n0.151266 0.380719 0.104358 H\n0.848734 0.880719 0.395642 H\n0.694833 0.585832 0.828542 H\n0.305167 0.085832 0.671458 H\n0.305167 0.414168 0.171458 H\n0.694833 0.914168 0.328542 H\n0.337607 0.622831 0.404266 H\n0.662393 0.122831 0.095734 H\n0.662393 0.377169 0.595734 H\n0.337607 0.877169 0.904266 H\n0.426558 0.658189 0.552201 H\n0.573442 0.158189 0.947799 H\n0.573442 0.341811 0.447799 H\n0.426558 0.841811 0.052201 H\n0.473592 0.580114 0.510424 H\n0.526408 0.080114 0.989576 H\n0.526408 0.419886 0.489576 H\n0.473592 0.919886 0.010424 H\n0.901043 0.751467 0.023057 H\n0.098957 0.251467 0.476943 H\n0.098957 0.248533 0.976943 H\n0.901043 0.748533 0.523057 H\n0.807120 0.794228 0.887500 H\n0.192880 0.294228 0.612500 H\n0.192880 0.205772 0.112500 H\n0.807120 0.705772 0.387500 H\n0.787914 0.808303 0.028020 H\n0.212086 0.308303 0.471980 H\n0.212086 0.191697 0.971980 H\n0.787914 0.691697 0.528020 H\n0.681725 0.609746 0.087484 H\n0.318275 0.109746 0.412516 H\n0.318275 0.390254 0.912516 H\n0.681725 0.890254 0.587484 H\n0.698387 0.694109 0.146725 H\n0.301613 0.194109 0.353275 H\n0.301613 0.305891 0.853275 H\n0.698387 0.805891 0.646725 H\n0.830426 0.649816 0.147466 H\n0.169574 0.149816 0.352534 H\n0.169574 0.350184 0.852534 H\n0.830426 0.850184 0.647466 H\n0.384169 0.544504 0.732982 C\n0.615831 0.044504 0.767018 C\n0.615831 0.455496 0.267018 C\n0.384169 0.955496 0.232982 C\n0.392104 0.610742 0.502109 C\n0.607896 0.110742 0.997891 C\n0.607896 0.389258 0.497891 C\n0.392104 0.889258 0.002109 C\n0.236868 0.484773 0.462884 C\n0.763132 0.984773 0.037116 C\n0.763132 0.515227 0.537116 C\n0.236868 0.015227 0.962884 C\n0.146632 0.611757 0.538415 C\n0.853368 0.111757 0.961585 C\n0.853368 0.388243 0.461585 C\n0.146632 0.888243 0.038415 C\n0.365570 0.622718 0.997994 C\n0.634430 0.122718 0.502006 C\n0.634430 0.377282 0.002006 C\n0.365570 0.877282 0.497994 C\n0.113376 0.695319 0.861873 C\n0.886624 0.195319 0.638127 C\n0.886624 0.304681 0.138127 C\n0.113376 0.804681 0.361873 C\n0.161966 0.630086 0.107650 C\n0.838034 0.130086 0.392350 C\n0.838034 0.369914 0.892350 C\n0.161966 0.869914 0.607650 C\n0.119627 0.540983 0.888156 C\n0.880373 0.040983 0.611844 C\n0.880373 0.459017 0.111844 C\n0.119627 0.959017 0.388156 C\n0.526181 0.709647 0.851419 C\n0.473819 0.209647 0.648581 C\n0.473819 0.290353 0.148581 C\n0.526181 0.790353 0.351419 C\n0.749672 0.632638 0.846306 C\n0.250328 0.132638 0.653694 C\n0.250328 0.367362 0.153694 C\n0.749672 0.867362 0.346306 C\n0.805299 0.769745 0.970030 C\n0.194701 0.269745 0.529970 C\n0.194701 0.230255 0.029970 C\n0.805299 0.730255 0.470030 C\n0.729905 0.658154 0.094622 C\n0.270095 0.158154 0.405378 C\n0.270095 0.341846 0.905378 C\n0.729905 0.841846 0.594622 C\n",
"nsites": 200,
"nelements": 5,
"elements": [
"K",
"Zn",
"Si",
"H",
"C"
],
"chemical_system": "C-H-K-Si-Zn",
"density": 0.9639238711987713,
"density_atomic": 0.07926830989806911,
"volume": 2523.076375126194,
"volume_molar": 7.59716053962025,
"formula_full": "K4 Zn4 Si12 H132 C48",
"formula_reduced": "KZnSi3(H11C4)3",
"formula_anonymous": "ABC3D12E33",
"energy": -1002.50666074,
"energy_per_atom": -5.0125333037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.50666074,
"band_gap": 2.7228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3273025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.439000Z",
"spacegroup": 14
},
{
"id": "mp-698366",
"created_at": "2022-09-04T14:42:46.849864Z",
"structure_string": "Zn8 H80 C32 N32 O48\n1.0\n8.557609 8.621034 0.000000\n-8.557609 8.621034 0.000000\n0.000000 8.331224 13.068373\nZn H C N O\n8 80 32 32 48\ndirect\n0.250588 0.241716 0.996731 Zn\n0.758284 0.749412 0.503269 Zn\n0.749412 0.758284 0.003269 Zn\n0.241716 0.250588 0.496731 Zn\n0.251653 0.743409 0.997395 Zn\n0.256591 0.748347 0.502605 Zn\n0.748347 0.256591 0.002605 Zn\n0.743409 0.251653 0.497395 Zn\n0.546533 0.352113 0.670162 H\n0.647887 0.453467 0.829838 H\n0.453467 0.647887 0.329838 H\n0.352113 0.546533 0.170162 H\n0.498673 0.483812 0.607777 H\n0.516188 0.501327 0.892223 H\n0.501327 0.516188 0.392223 H\n0.483812 0.498673 0.107777 H\n0.243919 0.464640 0.822671 H\n0.535360 0.756081 0.677329 H\n0.756081 0.535360 0.177329 H\n0.464640 0.243919 0.322671 H\n0.335118 0.547512 0.691160 H\n0.452488 0.664882 0.808840 H\n0.664882 0.452488 0.308840 H\n0.547512 0.335118 0.191160 H\n0.970705 0.014226 0.327299 H\n0.985774 0.029295 0.172701 H\n0.029295 0.985774 0.672701 H\n0.014226 0.970705 0.827299 H\n0.010804 0.090527 0.389626 H\n0.909473 0.989196 0.110374 H\n0.989196 0.909473 0.610374 H\n0.090527 0.010804 0.889626 H\n0.170452 0.241167 0.305952 H\n0.758833 0.829548 0.194048 H\n0.829548 0.758833 0.694048 H\n0.241167 0.170452 0.805952 H\n0.250146 0.296103 0.172644 H\n0.703897 0.749854 0.327356 H\n0.749854 0.703897 0.827356 H\n0.296103 0.250146 0.672644 H\n0.280929 0.975400 0.042724 H\n0.024600 0.719071 0.457276 H\n0.719071 0.024600 0.957276 H\n0.975400 0.280929 0.542724 H\n0.503684 0.305353 0.985534 H\n0.694647 0.496316 0.514466 H\n0.496316 0.694647 0.014466 H\n0.305353 0.503684 0.485534 H\n0.419144 0.954279 0.601730 H\n0.045721 0.580856 0.898270 H\n0.580856 0.045721 0.398270 H\n0.954279 0.419144 0.101730 H\n0.297590 0.834603 0.666017 H\n0.165397 0.702410 0.833983 H\n0.702410 0.165397 0.333983 H\n0.834603 0.297590 0.166017 H\n0.504419 0.013393 0.686123 H\n0.986607 0.495581 0.813877 H\n0.495581 0.986607 0.313877 H\n0.013393 0.504419 0.186123 H\n0.443669 0.948054 0.821106 H\n0.051946 0.556331 0.678894 H\n0.556331 0.051946 0.178894 H\n0.948054 0.443669 0.321106 H\n0.062068 0.552545 0.391533 H\n0.447455 0.937932 0.108467 H\n0.937932 0.447455 0.608467 H\n0.552545 0.062068 0.891533 H\n0.193558 0.503251 0.329600 H\n0.496749 0.806442 0.170400 H\n0.806442 0.496749 0.670400 H\n0.503251 0.193558 0.829601 H\n0.064808 0.786404 0.171542 H\n0.213596 0.935192 0.328458 H\n0.935192 0.213596 0.828458 H\n0.786404 0.064808 0.671542 H\n0.992175 0.708530 0.306222 H\n0.291470 0.007825 0.193778 H\n0.007825 0.291470 0.693778 H\n0.708530 0.992175 0.806222 H\n0.996436 0.193341 0.002560 H\n0.806659 0.003564 0.497440 H\n0.003564 0.806659 0.997440 H\n0.193341 0.996436 0.502560 H\n0.176392 0.483047 0.034193 H\n0.516953 0.823608 0.465807 H\n0.823608 0.516953 0.965807 H\n0.483047 0.176392 0.534193 H\n0.353443 0.885282 0.758004 C\n0.114718 0.646557 0.741996 C\n0.646557 0.114718 0.241996 C\n0.885282 0.353443 0.258004 C\n0.144168 0.647718 0.235653 C\n0.352282 0.855832 0.264347 C\n0.855832 0.352282 0.764347 C\n0.647718 0.144168 0.735653 C\n0.013510 0.292538 0.973466 C\n0.707462 0.986490 0.526534 C\n0.986490 0.707462 0.026534 C\n0.292538 0.013510 0.473466 C\n0.275847 0.492541 0.003398 C\n0.507459 0.724153 0.496602 C\n0.724153 0.507459 0.996602 C\n0.492541 0.275847 0.503398 C\n0.390599 0.390868 0.760574 C\n0.609132 0.609401 0.739426 C\n0.609401 0.609132 0.239426 C\n0.390868 0.390599 0.260574 C\n0.114001 0.154769 0.234971 C\n0.845231 0.885999 0.265029 C\n0.885999 0.845231 0.765029 C\n0.154769 0.114001 0.734971 C\n0.215384 0.989224 0.007389 C\n0.010776 0.784616 0.492611 C\n0.784616 0.010776 0.992611 C\n0.989224 0.215384 0.507389 C\n0.490002 0.206043 0.022382 C\n0.793957 0.509998 0.477618 C\n0.509998 0.793957 0.977618 C\n0.206043 0.490002 0.522382 C\n0.481646 0.406396 0.671103 N\n0.593604 0.518354 0.828897 N\n0.518354 0.593604 0.328897 N\n0.406396 0.481646 0.171103 N\n0.317825 0.475565 0.758360 N\n0.524435 0.682175 0.741640 N\n0.682175 0.524435 0.241640 N\n0.475565 0.317825 0.258360 N\n0.028411 0.077474 0.324778 N\n0.922526 0.971589 0.175222 N\n0.971589 0.922526 0.675222 N\n0.077474 0.028411 0.824778 N\n0.187271 0.234176 0.238719 N\n0.765824 0.812729 0.261281 N\n0.812729 0.765824 0.761281 N\n0.234176 0.187271 0.738719 N\n0.354887 0.894015 0.668349 N\n0.105985 0.645113 0.831651 N\n0.645113 0.105985 0.331651 N\n0.894015 0.354887 0.168349 N\n0.435049 0.962771 0.754730 N\n0.037229 0.564951 0.745270 N\n0.564951 0.037229 0.245270 N\n0.962771 0.435049 0.254730 N\n0.134803 0.563887 0.326603 N\n0.436113 0.865197 0.173397 N\n0.865197 0.436113 0.673397 N\n0.563887 0.134803 0.826603 N\n0.059666 0.720227 0.237839 N\n0.279773 0.940334 0.262161 N\n0.940334 0.279773 0.762161 N\n0.720227 0.059666 0.737839 N\n0.374551 0.298120 0.841718 O\n0.701880 0.625449 0.658282 O\n0.625449 0.701880 0.158282 O\n0.298120 0.374551 0.341718 O\n0.126258 0.148226 0.151600 O\n0.851774 0.873742 0.348400 O\n0.873742 0.851774 0.848400 O\n0.148226 0.126258 0.651600 O\n0.189141 0.094150 0.973849 O\n0.905850 0.810859 0.526151 O\n0.810859 0.905850 0.026151 O\n0.094150 0.189141 0.473849 O\n0.389626 0.148504 0.043007 O\n0.851496 0.610374 0.456993 O\n0.610374 0.851496 0.956993 O\n0.148504 0.389626 0.543007 O\n0.115192 0.342595 0.957532 O\n0.657405 0.884808 0.542468 O\n0.884808 0.657405 0.042468 O\n0.342595 0.115192 0.457532 O\n0.324775 0.400550 0.999447 O\n0.599450 0.675225 0.500553 O\n0.675225 0.599450 0.000553 O\n0.400550 0.324775 0.499447 O\n0.229665 0.655864 0.152754 O\n0.344136 0.770335 0.347246 O\n0.770335 0.344136 0.847246 O\n0.655864 0.229665 0.652754 O\n0.275555 0.805817 0.841915 O\n0.194183 0.724445 0.658085 O\n0.724445 0.194183 0.158085 O\n0.805817 0.275555 0.341915 O\n0.930035 0.349930 0.957465 O\n0.650070 0.069965 0.542535 O\n0.069965 0.650070 0.042535 O\n0.349930 0.930035 0.457465 O\n0.335403 0.595532 0.973145 O\n0.404468 0.664597 0.526855 O\n0.664597 0.404468 0.026855 O\n0.595532 0.335403 0.473145 O\n0.170274 0.899065 0.002075 O\n0.100935 0.829726 0.497925 O\n0.829726 0.100935 0.997925 O\n0.899065 0.170274 0.502075 O\n0.575030 0.156186 0.042342 O\n0.843814 0.424970 0.457658 O\n0.424970 0.843814 0.957658 O\n0.156186 0.575030 0.542342 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 1.8983798688896678,
"density_atomic": 0.10372099656505836,
"volume": 1928.249887905302,
"volume_molar": 5.806096122709976,
"formula_full": "Zn8 H80 C32 N32 O48",
"formula_reduced": "ZnH10C4(N2O3)2",
"formula_anonymous": "AB4C4D6E10",
"energy": -1266.06799532,
"energy_per_atom": -6.3303399765999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1221.53999532,
"band_gap": 4.5822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0134954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.610000Z",
"spacegroup": 15
},
{
"id": "mp-1195544",
"created_at": "2022-09-04T14:42:51.313464Z",
"structure_string": "Yb8 H96 C24 N72\n1.0\n14.047671 0.000000 0.000000\n-0.000000 14.047671 0.000000\n0.000000 -0.000000 14.047671\nYb H C N\n8 96 24 72\ndirect\n-0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 -0.000000 Yb\n0.500000 -0.000000 0.500000 Yb\n-0.000000 0.000000 -0.000000 Yb\n0.500000 0.000000 -0.000000 Yb\n-0.000000 -0.000000 0.500000 Yb\n-0.000000 0.500000 -0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.825342 0.045840 0.880730 H\n0.674658 0.045840 0.619270 H\n0.674658 0.454160 0.880730 H\n0.825342 0.454160 0.619270 H\n0.880730 0.825342 0.045840 H\n0.619270 0.674658 0.045840 H\n0.880730 0.674658 0.454160 H\n0.619270 0.825342 0.454160 H\n0.045840 0.880730 0.825342 H\n0.045840 0.619270 0.674658 H\n0.454160 0.880730 0.674658 H\n0.454160 0.619270 0.825342 H\n0.174658 0.954160 0.119270 H\n0.325342 0.954160 0.380730 H\n0.325342 0.545840 0.119270 H\n0.174658 0.545840 0.380730 H\n0.119270 0.174658 0.954160 H\n0.380730 0.325342 0.954160 H\n0.119270 0.325342 0.545840 H\n0.380730 0.174658 0.545840 H\n0.954160 0.119270 0.174658 H\n0.954160 0.380730 0.325342 H\n0.545840 0.119270 0.325342 H\n0.545840 0.380730 0.174658 H\n0.674881 0.029326 0.879400 H\n0.825119 0.029326 0.620600 H\n0.825119 0.470674 0.879400 H\n0.674881 0.470674 0.620600 H\n0.879400 0.674881 0.029326 H\n0.620600 0.825119 0.029326 H\n0.879400 0.825119 0.470674 H\n0.620600 0.674881 0.470674 H\n0.029326 0.879400 0.674881 H\n0.029326 0.620600 0.825119 H\n0.470674 0.879400 0.825119 H\n0.470674 0.620600 0.674881 H\n0.325119 0.970674 0.120600 H\n0.174881 0.970674 0.379400 H\n0.174881 0.529326 0.120600 H\n0.325119 0.529326 0.379400 H\n0.120600 0.325119 0.970674 H\n0.379400 0.174881 0.970674 H\n0.120600 0.174881 0.529326 H\n0.379400 0.325119 0.529326 H\n0.970674 0.120600 0.325119 H\n0.970674 0.379400 0.174881 H\n0.529326 0.120600 0.174881 H\n0.529326 0.379400 0.325119 H\n0.811135 0.028003 0.128074 H\n0.688865 0.028003 0.371926 H\n0.688865 0.471997 0.128074 H\n0.811135 0.471997 0.371926 H\n0.128074 0.811135 0.028003 H\n0.371926 0.688865 0.028003 H\n0.128074 0.688865 0.471997 H\n0.371926 0.811135 0.471997 H\n0.028003 0.128074 0.811135 H\n0.028003 0.371926 0.688865 H\n0.471997 0.128074 0.688865 H\n0.471997 0.371926 0.811135 H\n0.188865 0.971997 0.871926 H\n0.311135 0.971997 0.628074 H\n0.311135 0.528003 0.871926 H\n0.188865 0.528003 0.628074 H\n0.871926 0.188865 0.971997 H\n0.628074 0.311135 0.971997 H\n0.871926 0.311135 0.528003 H\n0.628074 0.188865 0.528003 H\n0.971997 0.871926 0.188865 H\n0.971997 0.628074 0.311135 H\n0.528003 0.871926 0.311135 H\n0.528003 0.628074 0.188865 H\n0.685989 0.013409 0.124147 H\n0.814011 0.013409 0.375853 H\n0.814011 0.486591 0.124147 H\n0.685989 0.486591 0.375853 H\n0.124147 0.685989 0.013409 H\n0.375853 0.814011 0.013409 H\n0.124147 0.814011 0.486591 H\n0.375853 0.685989 0.486591 H\n0.013409 0.124147 0.685989 H\n0.013409 0.375853 0.814011 H\n0.486591 0.124147 0.814011 H\n0.486591 0.375853 0.685989 H\n0.314011 0.986591 0.875853 H\n0.185989 0.986591 0.624147 H\n0.185989 0.513409 0.875853 H\n0.314011 0.513409 0.624147 H\n0.875853 0.314011 0.986591 H\n0.624147 0.185989 0.986591 H\n0.875853 0.185989 0.513409 H\n0.624147 0.314011 0.513409 H\n0.986591 0.875853 0.314011 H\n0.986591 0.624147 0.185989 H\n0.513409 0.875853 0.185989 H\n0.513409 0.624147 0.314011 H\n0.750549 0.027884 0.994988 C\n0.749451 0.027884 0.505012 C\n0.749451 0.472116 0.994988 C\n0.750549 0.472116 0.505012 C\n0.994988 0.750549 0.027884 C\n0.505012 0.749451 0.027884 C\n0.994988 0.749451 0.472116 C\n0.505012 0.750549 0.472116 C\n0.027884 0.994988 0.750549 C\n0.027884 0.505012 0.749451 C\n0.472116 0.994988 0.749451 C\n0.472116 0.505012 0.750549 C\n0.249451 0.972116 0.005012 C\n0.250549 0.972116 0.494988 C\n0.250549 0.527884 0.005012 C\n0.249451 0.527884 0.494988 C\n0.005012 0.249451 0.972116 C\n0.494988 0.250549 0.972116 C\n0.005012 0.250549 0.527884 C\n0.494988 0.249451 0.527884 C\n0.972116 0.005012 0.249451 C\n0.972116 0.494988 0.250549 C\n0.527884 0.005012 0.250549 C\n0.527884 0.494988 0.249451 C\n0.835671 0.042765 0.952799 N\n0.664329 0.042765 0.547201 N\n0.664329 0.457235 0.952799 N\n0.835671 0.457235 0.547201 N\n0.952799 0.835671 0.042765 N\n0.547201 0.664329 0.042765 N\n0.952799 0.664329 0.457235 N\n0.547201 0.835671 0.457235 N\n0.042765 0.952799 0.835671 N\n0.042765 0.547201 0.664329 N\n0.457235 0.952799 0.664329 N\n0.457235 0.547201 0.835671 N\n0.164329 0.957235 0.047201 N\n0.335671 0.957235 0.452799 N\n0.335671 0.542765 0.047201 N\n0.164329 0.542765 0.452799 N\n0.047201 0.164329 0.957235 N\n0.452799 0.335671 0.957235 N\n0.047201 0.335671 0.542765 N\n0.452799 0.164329 0.542765 N\n0.957235 0.047201 0.164329 N\n0.957235 0.452799 0.335671 N\n0.542765 0.047201 0.335671 N\n0.542765 0.452799 0.164329 N\n0.664947 0.028539 0.951765 N\n0.835053 0.028539 0.548235 N\n0.835053 0.471461 0.951765 N\n0.664947 0.471461 0.548235 N\n0.951765 0.664947 0.028539 N\n0.548235 0.835053 0.028539 N\n0.951765 0.835053 0.471461 N\n0.548235 0.664947 0.471461 N\n0.028539 0.951765 0.664947 N\n0.028539 0.548235 0.835053 N\n0.471461 0.951765 0.835053 N\n0.471461 0.548235 0.664947 N\n0.335053 0.971461 0.048235 N\n0.164947 0.971461 0.451765 N\n0.164947 0.528539 0.048235 N\n0.335053 0.528539 0.451765 N\n0.048235 0.335053 0.971461 N\n0.451765 0.164947 0.971461 N\n0.048235 0.164947 0.528539 N\n0.451765 0.335053 0.528539 N\n0.971461 0.048235 0.335053 N\n0.971461 0.451765 0.164947 N\n0.528539 0.048235 0.164947 N\n0.528539 0.451765 0.335053 N\n0.750341 0.012093 0.090998 N\n0.749659 0.012093 0.409002 N\n0.749659 0.487907 0.090998 N\n0.750341 0.487907 0.409002 N\n0.090998 0.750341 0.012093 N\n0.409002 0.749659 0.012093 N\n0.090998 0.749659 0.487907 N\n0.409002 0.750341 0.487907 N\n0.012093 0.090998 0.750341 N\n0.012093 0.409002 0.749659 N\n0.487907 0.090998 0.749659 N\n0.487907 0.409002 0.750341 N\n0.249659 0.987907 0.909002 N\n0.250341 0.987907 0.590998 N\n0.250341 0.512093 0.909002 N\n0.249659 0.512093 0.590998 N\n0.909002 0.249659 0.987907 N\n0.590998 0.250341 0.987907 N\n0.909002 0.250341 0.512093 N\n0.590998 0.249659 0.512093 N\n0.987907 0.909002 0.249659 N\n0.987907 0.590998 0.250341 N\n0.512093 0.909002 0.250341 N\n0.512093 0.590998 0.249659 N\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Yb",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Yb",
"density": 1.6639506468504732,
"density_atomic": 0.07214679008661902,
"volume": 2772.1261023516245,
"volume_molar": 8.347066796415824,
"formula_full": "Yb8 H96 C24 N72",
"formula_reduced": "YbH12(CN3)3",
"formula_anonymous": "AB3C9D12",
"energy": -1240.74173593,
"energy_per_atom": -6.20370867965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1214.74973593,
"band_gap": 0.0060999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.688000Z",
"spacegroup": 201
}
]
}