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=86",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=84",
"results": [
{
"id": "mp-604459",
"created_at": "2022-09-04T14:46:14.097668Z",
"structure_string": "Li16 B32 H32 O72\n1.0\n8.565324 0.000000 0.000000\n0.970465 12.189544 0.000000\n0.682648 3.918069 13.223065\nLi B H O\n16 32 32 72\ndirect\n0.249533 0.974235 0.008766 Li\n0.726727 0.247724 0.574892 Li\n0.714309 0.230916 0.274756 Li\n0.750467 0.025765 0.991234 Li\n0.273273 0.752276 0.425108 Li\n0.803659 0.631117 0.276818 Li\n0.255271 0.518152 0.491918 Li\n0.775038 0.252978 0.923475 Li\n0.682370 0.880756 0.231639 Li\n0.962819 0.474040 0.842682 Li\n0.317630 0.119244 0.768361 Li\n0.037181 0.525960 0.157318 Li\n0.196341 0.368883 0.723182 Li\n0.285691 0.769084 0.725244 Li\n0.744729 0.481848 0.508082 Li\n0.224962 0.747022 0.076525 Li\n0.098414 0.958495 0.830566 B\n0.451278 0.318671 0.094733 B\n0.636429 0.145691 0.135110 B\n0.970492 0.859623 0.123571 B\n0.140309 0.640789 0.638207 B\n0.034761 0.327305 0.500779 B\n0.519160 0.640553 0.375188 B\n0.595172 0.972155 0.840519 B\n0.500844 0.262896 0.810216 B\n0.658949 0.423862 0.723072 B\n0.846103 0.076594 0.780255 B\n0.459677 0.176000 0.997469 B\n0.901586 0.041505 0.169434 B\n0.859691 0.359211 0.361793 B\n0.153897 0.923406 0.219745 B\n0.548722 0.681329 0.905267 B\n0.363571 0.854309 0.864890 B\n0.001348 0.237502 0.690363 B\n0.341051 0.576138 0.276928 B\n0.045406 0.186116 0.400378 B\n0.540323 0.824000 0.002531 B\n0.910047 0.523967 0.659066 B\n0.404828 0.027845 0.159481 B\n0.409536 0.541220 0.669187 B\n0.480840 0.359447 0.624812 B\n0.954594 0.813884 0.599622 B\n0.499156 0.737104 0.189784 B\n0.590464 0.458780 0.330813 B\n0.089953 0.476033 0.340934 B\n0.965239 0.672695 0.499221 B\n0.029508 0.140377 0.876429 B\n0.998652 0.762498 0.309637 B\n0.259681 0.543740 0.045416 H\n0.392075 0.269273 0.540568 H\n0.203384 0.131643 0.579036 H\n0.728453 0.621122 0.082751 H\n0.125611 0.341528 0.099978 H\n0.243242 0.498405 0.834078 H\n0.751745 0.034401 0.565929 H\n0.563972 0.117576 0.441617 H\n0.740319 0.456260 0.954584 H\n0.070661 0.070084 0.321732 H\n0.121850 0.619583 0.975700 H\n0.874389 0.658472 0.900022 H\n0.003184 0.304984 0.189584 H\n0.271547 0.378878 0.917249 H\n0.607925 0.730727 0.459432 H\n0.138387 0.174802 0.992836 H\n0.929339 0.929916 0.678268 H\n0.634916 0.074391 0.638441 H\n0.489412 0.107837 0.339356 H\n0.685823 0.979628 0.370684 H\n0.420683 0.431530 0.176355 H\n0.248255 0.965599 0.434071 H\n0.878150 0.380417 0.024300 H\n0.579317 0.568470 0.823645 H\n0.436028 0.882424 0.558383 H\n0.510588 0.892163 0.660644 H\n0.314177 0.020372 0.629316 H\n0.796616 0.868357 0.420964 H\n0.756758 0.501595 0.165922 H\n0.365084 0.925609 0.361559 H\n0.861613 0.825198 0.007164 H\n0.996816 0.695016 0.810416 H\n0.455282 0.952270 0.804964 O\n0.869228 0.577777 0.561354 O\n0.558549 0.818058 0.107966 O\n0.931218 0.253468 0.336903 O\n0.796341 0.131948 0.172904 O\n0.947950 0.459765 0.304144 O\n0.130772 0.422223 0.438646 O\n0.584325 0.119768 0.370194 O\n0.076461 0.229329 0.779364 O\n0.453755 0.473854 0.279698 O\n0.882829 0.170356 0.686360 O\n0.868391 0.348304 0.470057 O\n0.374854 0.845336 0.972918 O\n0.432055 0.745627 0.845014 O\n0.380012 0.670544 0.184195 O\n0.607442 0.713416 0.983618 O\n0.890066 0.913104 0.617166 O\n0.383855 0.417706 0.113314 O\n0.567945 0.254373 0.154986 O\n0.175850 0.605856 0.040050 O\n0.201753 0.422893 0.862000 O\n0.640651 0.387433 0.632533 O\n0.272887 0.095452 0.636569 O\n0.141600 0.037316 0.879054 O\n0.858400 0.962684 0.120946 O\n0.523940 0.680353 0.463409 O\n0.314799 0.951522 0.227209 O\n0.944396 0.679890 0.393241 O\n0.361052 0.082439 0.060780 O\n0.727113 0.904548 0.363431 O\n0.042307 0.026521 0.216800 O\n0.441451 0.181942 0.892034 O\n0.818788 0.453467 0.731221 O\n0.426913 0.273550 0.720313 O\n0.625146 0.154664 0.027082 O\n0.573087 0.726450 0.279687 O\n0.700536 0.372618 0.322516 O\n0.619988 0.329456 0.815805 O\n0.055604 0.320110 0.606759 O\n0.392558 0.286584 0.016382 O\n0.098305 0.218570 0.479787 O\n0.867340 0.114496 0.870021 O\n0.685201 0.048478 0.772791 O\n0.203659 0.868052 0.827096 O\n0.901695 0.781430 0.520213 O\n0.476060 0.319647 0.536591 O\n0.068782 0.746532 0.663097 O\n0.662992 0.091812 0.565234 O\n0.824150 0.394144 0.959950 O\n0.798247 0.577107 0.138000 O\n0.109934 0.086896 0.382834 O\n0.024766 0.365108 0.126560 O\n0.415675 0.880232 0.629806 O\n0.117171 0.829644 0.313640 O\n0.299464 0.627382 0.677484 O\n0.337008 0.908188 0.434766 O\n0.368037 0.463910 0.619580 O\n0.631963 0.536090 0.380420 O\n0.957693 0.973479 0.783200 O\n0.544718 0.047730 0.195036 O\n0.359349 0.612567 0.367467 O\n0.616145 0.582294 0.886686 O\n0.034885 0.179127 0.965447 O\n0.132660 0.885504 0.129979 O\n0.131609 0.651696 0.529943 O\n0.181212 0.546533 0.268779 O\n0.638948 0.917561 0.939220 O\n0.546245 0.526146 0.720302 O\n0.965115 0.820873 0.034553 O\n0.923539 0.770671 0.220636 O\n0.975234 0.634892 0.873440 O\n0.052050 0.540235 0.695856 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 1.9740230250324793,
"density_atomic": 0.11009819529366409,
"volume": 1380.5857543311363,
"volume_molar": 5.469790620942685,
"formula_full": "Li16 B32 H32 O72",
"formula_reduced": "Li2B4H4O9",
"formula_anonymous": "A2B4C4D9",
"energy": -1061.99922743,
"energy_per_atom": -6.98683702256579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1012.53522743,
"band_gap": 5.004300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.165000Z",
"spacegroup": 2
},
{
"id": "mp-667288",
"created_at": "2022-09-04T14:46:10.253012Z",
"structure_string": "K16 P32 Pb8 O96\n1.0\n9.334539 0.000000 0.000000\n0.000000 15.655957 0.000000\n0.000000 0.000000 15.683224\nK P Pb O\n16 32 8 96\ndirect\n0.806297 0.694791 0.260547 K\n0.693703 0.694791 0.760547 K\n0.693703 0.194791 0.739453 K\n0.134260 0.100144 0.394391 K\n0.865740 0.899856 0.605609 K\n0.365740 0.600144 0.605609 K\n0.634260 0.399856 0.394391 K\n0.134260 0.600144 0.105609 K\n0.306297 0.305209 0.239453 K\n0.193703 0.805209 0.760547 K\n0.865740 0.399856 0.894391 K\n0.634260 0.899856 0.105609 K\n0.365740 0.100144 0.894391 K\n0.306297 0.805209 0.260547 K\n0.193703 0.305209 0.739453 K\n0.806297 0.194791 0.239453 K\n0.971003 0.162243 0.887249 P\n0.750390 0.099132 0.003921 P\n0.028997 0.337757 0.387249 P\n0.944553 0.947573 0.258650 P\n0.749610 0.099132 0.503921 P\n0.249610 0.900868 0.996079 P\n0.998514 0.670017 0.902043 P\n0.444553 0.552427 0.258650 P\n0.471003 0.337757 0.887249 P\n0.001486 0.829983 0.402043 P\n0.498514 0.329983 0.597957 P\n0.528997 0.662243 0.112751 P\n0.749610 0.599132 0.996079 P\n0.444553 0.052427 0.241350 P\n0.028997 0.837757 0.112751 P\n0.498514 0.829983 0.902043 P\n0.971003 0.662243 0.612751 P\n0.501486 0.670017 0.402043 P\n0.944553 0.447573 0.241350 P\n0.055447 0.052427 0.741350 P\n0.250390 0.400868 0.003921 P\n0.750390 0.599132 0.496079 P\n0.998514 0.170017 0.597957 P\n0.249610 0.400868 0.503921 P\n0.250390 0.900868 0.496079 P\n0.528997 0.162243 0.387249 P\n0.001486 0.329983 0.097957 P\n0.501486 0.170017 0.097957 P\n0.555447 0.947573 0.758650 P\n0.055447 0.552427 0.758650 P\n0.471003 0.837757 0.612751 P\n0.555447 0.447573 0.741350 P\n0.621295 0.898895 0.393909 Pb\n0.378705 0.601105 0.893909 Pb\n0.121295 0.601105 0.393909 Pb\n0.878705 0.398895 0.606091 Pb\n0.121295 0.101105 0.106091 Pb\n0.621295 0.398895 0.106091 Pb\n0.378705 0.101105 0.606091 Pb\n0.878705 0.898895 0.893909 Pb\n0.304048 0.099497 0.247783 O\n0.695952 0.900503 0.752217 O\n0.804048 0.400503 0.247783 O\n0.485955 0.253768 0.843285 O\n0.030224 0.414513 0.156148 O\n0.188779 0.339255 0.428447 O\n0.804048 0.900503 0.252217 O\n0.095243 0.354231 0.014877 O\n0.348692 0.174487 0.068201 O\n0.279376 0.988227 0.032087 O\n0.188779 0.839255 0.071553 O\n0.053299 0.414120 0.316246 O\n0.919142 0.368499 0.450876 O\n0.946701 0.085880 0.816246 O\n0.848692 0.325513 0.068201 O\n0.064697 0.254009 0.143489 O\n0.595243 0.145769 0.014877 O\n0.811221 0.660745 0.571553 O\n0.095243 0.854231 0.485123 O\n0.553299 0.085880 0.316246 O\n0.688779 0.660745 0.071553 O\n0.220624 0.988227 0.532087 O\n0.151308 0.174487 0.568201 O\n0.162216 0.392876 0.584034 O\n0.014045 0.253768 0.343285 O\n0.311221 0.839255 0.571553 O\n0.404757 0.854231 0.985123 O\n0.043995 0.957134 0.740267 O\n0.946701 0.585880 0.683754 O\n0.304048 0.599497 0.252217 O\n0.337784 0.392876 0.084034 O\n0.530224 0.085487 0.156148 O\n0.469776 0.414513 0.656148 O\n0.811221 0.160745 0.928447 O\n0.919142 0.868499 0.049124 O\n0.514045 0.746232 0.156715 O\n0.404757 0.354231 0.514877 O\n0.837784 0.607124 0.415966 O\n0.419142 0.131501 0.450876 O\n0.514045 0.246232 0.343285 O\n0.848692 0.825513 0.431799 O\n0.337784 0.892876 0.415966 O\n0.956005 0.542866 0.240267 O\n0.456005 0.957134 0.240267 O\n0.564697 0.745991 0.356511 O\n0.435303 0.254009 0.643489 O\n0.348692 0.674487 0.431799 O\n0.956005 0.042866 0.259733 O\n0.651308 0.325513 0.568201 O\n0.720624 0.511773 0.532087 O\n0.279376 0.488227 0.467913 O\n0.220624 0.488227 0.967913 O\n0.969776 0.585487 0.843852 O\n0.662216 0.607124 0.915966 O\n0.985955 0.746232 0.656715 O\n0.030224 0.914513 0.343852 O\n0.162216 0.892876 0.915966 O\n0.935303 0.245991 0.643489 O\n0.969776 0.085487 0.656148 O\n0.080858 0.631501 0.549124 O\n0.904757 0.645769 0.985123 O\n0.053299 0.914120 0.183754 O\n0.662216 0.107124 0.584034 O\n0.485955 0.753768 0.656715 O\n0.311221 0.339255 0.928447 O\n0.543995 0.542866 0.740267 O\n0.446701 0.914120 0.683754 O\n0.595243 0.645769 0.485123 O\n0.935303 0.745991 0.856511 O\n0.837784 0.107124 0.084034 O\n0.564697 0.245991 0.143489 O\n0.446701 0.414120 0.816246 O\n0.904757 0.145769 0.514877 O\n0.469776 0.914513 0.843852 O\n0.543995 0.042866 0.759733 O\n0.080858 0.131501 0.950876 O\n0.651308 0.825513 0.931799 O\n0.014045 0.753768 0.156715 O\n0.419142 0.631501 0.049124 O\n0.151308 0.674487 0.931799 O\n0.695952 0.400503 0.747783 O\n0.435303 0.754009 0.856511 O\n0.985955 0.246232 0.843285 O\n0.043995 0.457134 0.759733 O\n0.553299 0.585880 0.183754 O\n0.779376 0.011773 0.467913 O\n0.580858 0.368499 0.950876 O\n0.064697 0.754009 0.356511 O\n0.195952 0.099497 0.747783 O\n0.580858 0.868499 0.549124 O\n0.456005 0.457134 0.259733 O\n0.779376 0.511773 0.032087 O\n0.688779 0.160745 0.428447 O\n0.195952 0.599497 0.752217 O\n0.530224 0.585487 0.343852 O\n0.720624 0.011773 0.967913 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"P",
"Pb",
"O"
],
"chemical_system": "K-O-P-Pb",
"density": 3.4850676740532847,
"density_atomic": 0.06631866085983039,
"volume": 2291.9642530367696,
"volume_molar": 9.080612729391898,
"formula_full": "K16 P32 Pb8 O96",
"formula_reduced": "K2P4PbO12",
"formula_anonymous": "AB2C4D12",
"energy": -1090.1138403,
"energy_per_atom": -7.171801580921053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.1618403,
"band_gap": 5.0568,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.539194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.934000Z",
"spacegroup": 61
},
{
"id": "mp-758925",
"created_at": "2022-09-04T14:46:12.500254Z",
"structure_string": "Na24 Zn12 As16 H24 O76\n1.0\n12.373284 0.000000 0.000000\n0.000000 12.373284 0.000000\n0.000000 0.000000 12.373284\nNa Zn As H O\n24 12 16 24 76\ndirect\n0.002645 0.252865 0.578776 Na\n0.004507 0.742375 0.326142 Na\n0.078776 0.497355 0.747135 Na\n0.173858 0.995493 0.242375 Na\n0.242375 0.173858 0.995493 Na\n0.247135 0.421224 0.502645 Na\n0.252865 0.578776 0.002645 Na\n0.257625 0.826142 0.495493 Na\n0.326142 0.004507 0.742375 Na\n0.421224 0.502645 0.247135 Na\n0.495493 0.257625 0.826142 Na\n0.497355 0.747135 0.078776 Na\n0.502645 0.247135 0.421224 Na\n0.504507 0.757625 0.673858 Na\n0.578776 0.002645 0.252865 Na\n0.673858 0.504507 0.757625 Na\n0.742375 0.326142 0.004507 Na\n0.747135 0.078776 0.497355 Na\n0.752865 0.921224 0.997355 Na\n0.757625 0.673858 0.504507 Na\n0.826142 0.495493 0.257625 Na\n0.921224 0.997355 0.752865 Na\n0.995493 0.242375 0.173858 Na\n0.997355 0.752865 0.921224 Na\n0.010234 0.752246 0.625017 Zn\n0.125017 0.489766 0.247754 Zn\n0.247754 0.125017 0.489766 Zn\n0.252246 0.874983 0.989766 Zn\n0.374983 0.510234 0.747754 Zn\n0.489766 0.247754 0.125017 Zn\n0.510234 0.747754 0.374983 Zn\n0.625017 0.010234 0.752246 Zn\n0.747754 0.374983 0.510234 Zn\n0.752246 0.625017 0.010234 Zn\n0.874983 0.989766 0.252246 Zn\n0.989766 0.252246 0.874983 Zn\n0.017245 0.982755 0.482755 As\n0.031738 0.031738 0.031738 As\n0.220993 0.279007 0.720993 As\n0.230942 0.730942 0.769058 As\n0.269058 0.269058 0.269058 As\n0.279007 0.720993 0.220993 As\n0.468262 0.968262 0.531738 As\n0.482755 0.017245 0.982755 As\n0.517245 0.517245 0.517245 As\n0.531738 0.468262 0.968262 As\n0.720993 0.220993 0.279007 As\n0.730942 0.769058 0.230942 As\n0.769058 0.230942 0.730942 As\n0.779007 0.779007 0.779007 As\n0.968262 0.531738 0.468262 As\n0.982755 0.482755 0.017245 As\n0.040289 0.178745 0.380287 H\n0.067840 0.301329 0.375974 H\n0.124026 0.932160 0.801329 H\n0.119713 0.959711 0.678745 H\n0.178745 0.380287 0.040289 H\n0.198671 0.624026 0.567840 H\n0.301329 0.375974 0.067840 H\n0.321255 0.619713 0.540289 H\n0.380287 0.040289 0.178745 H\n0.375974 0.067840 0.301329 H\n0.432160 0.698671 0.875974 H\n0.459711 0.821255 0.880287 H\n0.540289 0.321255 0.619713 H\n0.567840 0.198671 0.624026 H\n0.624026 0.567840 0.198671 H\n0.619713 0.540289 0.321255 H\n0.678745 0.119713 0.959711 H\n0.698671 0.875974 0.432160 H\n0.801329 0.124026 0.932160 H\n0.821255 0.880287 0.459711 H\n0.880287 0.459711 0.821255 H\n0.875974 0.432160 0.698671 H\n0.932160 0.801329 0.124026 H\n0.959711 0.678745 0.119713 H\n0.005255 0.251064 0.379159 O\n0.008528 0.546305 0.334431 O\n0.046305 0.165569 0.991472 O\n0.047310 0.452690 0.547310 O\n0.057349 0.416193 0.116828 O\n0.061832 0.561832 0.938168 O\n0.083807 0.883172 0.557349 O\n0.092490 0.308693 0.770555 O\n0.116828 0.057349 0.416193 O\n0.120841 0.994745 0.751064 O\n0.128242 0.668768 0.695662 O\n0.165569 0.991472 0.046305 O\n0.168768 0.804338 0.871758 O\n0.190461 0.190461 0.190461 O\n0.191307 0.229445 0.592490 O\n0.195662 0.371758 0.331232 O\n0.199816 0.800184 0.300184 O\n0.229445 0.592490 0.191307 O\n0.248936 0.620841 0.505255 O\n0.251064 0.379159 0.005255 O\n0.270555 0.407510 0.691307 O\n0.300184 0.199816 0.800184 O\n0.304338 0.628242 0.831232 O\n0.308693 0.770555 0.092490 O\n0.309539 0.809539 0.690461 O\n0.331232 0.195662 0.371758 O\n0.334431 0.008528 0.546305 O\n0.371758 0.331232 0.195662 O\n0.379159 0.005255 0.251064 O\n0.383172 0.942651 0.916193 O\n0.407510 0.691307 0.270555 O\n0.416193 0.116828 0.057349 O\n0.438168 0.438168 0.438168 O\n0.442651 0.583807 0.616828 O\n0.452690 0.547310 0.047310 O\n0.453695 0.834431 0.491472 O\n0.491472 0.453695 0.834431 O\n0.494745 0.748936 0.879159 O\n0.505255 0.248936 0.620841 O\n0.508528 0.953695 0.665569 O\n0.546305 0.334431 0.008528 O\n0.547310 0.047310 0.452690 O\n0.557349 0.083807 0.883172 O\n0.561832 0.938168 0.061832 O\n0.583807 0.616828 0.442651 O\n0.592490 0.191307 0.229445 O\n0.616828 0.442651 0.583807 O\n0.620841 0.505255 0.248936 O\n0.628242 0.831232 0.304338 O\n0.665569 0.508528 0.953695 O\n0.668768 0.695662 0.128242 O\n0.690461 0.309539 0.809539 O\n0.691307 0.270555 0.407510 O\n0.695662 0.128242 0.668768 O\n0.699816 0.699816 0.699816 O\n0.729445 0.907510 0.808693 O\n0.748936 0.879159 0.494745 O\n0.751064 0.120841 0.994745 O\n0.770555 0.092490 0.308693 O\n0.800184 0.300184 0.199816 O\n0.804338 0.871758 0.168768 O\n0.808693 0.729445 0.907510 O\n0.809539 0.690461 0.309539 O\n0.831232 0.304338 0.628242 O\n0.834431 0.491472 0.453695 O\n0.871758 0.168768 0.804338 O\n0.879159 0.494745 0.748936 O\n0.883172 0.557349 0.083807 O\n0.907510 0.808693 0.729445 O\n0.916193 0.383172 0.942651 O\n0.938168 0.061832 0.561832 O\n0.942651 0.916193 0.383172 O\n0.952690 0.952690 0.952690 O\n0.953695 0.665569 0.508528 O\n0.991472 0.046305 0.165569 O\n0.994745 0.751064 0.120841 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Na",
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Na-O-Zn",
"density": 3.309594052396794,
"density_atomic": 0.0802395795158835,
"volume": 1894.3269757528012,
"volume_molar": 7.5051997983213665,
"formula_full": "Na24 Zn12 As16 H24 O76",
"formula_reduced": "Na6Zn3As4H6O19",
"formula_anonymous": "A3B4C6D6E19",
"energy": -852.84690199,
"energy_per_atom": -5.610834881513158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -800.6349019899999,
"band_gap": 2.9933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.607000Z",
"spacegroup": 198
},
{
"id": "mp-699557",
"created_at": "2022-09-04T14:45:43.385942Z",
"structure_string": "Cs4 K4 Mo16 P24 O104\n1.0\n19.190607 0.000000 0.000000\n0.000000 6.492972 0.000000\n0.000000 0.664622 19.124680\nCs K Mo P O\n4 4 16 24 104\ndirect\n0.155779 0.612536 0.425835 Cs\n0.344221 0.612536 0.925835 Cs\n0.655779 0.387464 0.074165 Cs\n0.844221 0.387464 0.574165 Cs\n0.500641 0.801334 0.721314 K\n0.999359 0.801334 0.221314 K\n0.499359 0.198666 0.278686 K\n0.000641 0.198666 0.778686 K\n0.833643 0.895390 0.721616 Mo\n0.842236 0.396017 0.218009 Mo\n0.376962 0.127731 0.062180 Mo\n0.342236 0.603983 0.281991 Mo\n0.333643 0.104610 0.778384 Mo\n0.871086 0.371816 0.945225 Mo\n0.666357 0.895390 0.221616 Mo\n0.623038 0.872269 0.937820 Mo\n0.876962 0.872269 0.437820 Mo\n0.371086 0.628184 0.554775 Mo\n0.657764 0.396017 0.718009 Mo\n0.166357 0.104610 0.278384 Mo\n0.157764 0.603983 0.781991 Mo\n0.628914 0.371816 0.445225 Mo\n0.128914 0.628184 0.054775 Mo\n0.123038 0.127731 0.562180 Mo\n0.415280 0.628347 0.105225 P\n0.460798 0.104376 0.902396 P\n0.960798 0.895624 0.597604 P\n0.531949 0.392368 0.596941 P\n0.093822 0.130332 0.099689 P\n0.320706 0.609684 0.728480 P\n0.584720 0.371653 0.894775 P\n0.084720 0.628347 0.605225 P\n0.830769 0.890654 0.266398 P\n0.406178 0.130332 0.599689 P\n0.906178 0.869668 0.900311 P\n0.468051 0.607632 0.403059 P\n0.669231 0.890654 0.766398 P\n0.679294 0.390316 0.271520 P\n0.039202 0.104376 0.402396 P\n0.539202 0.895624 0.097604 P\n0.179294 0.609684 0.228480 P\n0.031949 0.607632 0.903059 P\n0.915280 0.371653 0.394775 P\n0.169231 0.109346 0.733602 P\n0.820706 0.390316 0.771520 P\n0.968051 0.392368 0.096941 P\n0.330769 0.109346 0.233602 P\n0.593822 0.869668 0.400311 P\n0.989926 0.928533 0.421590 O\n0.285452 0.653999 0.531668 O\n0.843970 0.209408 0.725676 O\n0.982294 0.429784 0.919110 O\n0.287285 0.096578 0.854706 O\n0.598942 0.870421 0.045452 O\n0.368708 0.308317 0.561240 O\n0.898491 0.066492 0.941248 O\n0.900609 0.400035 0.317510 O\n0.646150 0.084644 0.723633 O\n0.594393 0.564532 0.938357 O\n0.059733 0.592972 0.827460 O\n0.510266 0.823890 0.404851 O\n0.258098 0.610872 0.213135 O\n0.787285 0.903422 0.645294 O\n0.482294 0.570216 0.580890 O\n0.989734 0.823890 0.904851 O\n0.853850 0.084644 0.223633 O\n0.567725 0.914633 0.172483 O\n0.352255 0.290194 0.279406 O\n0.631292 0.691683 0.438760 O\n0.344384 0.417065 0.772588 O\n0.131292 0.308317 0.061240 O\n0.290131 0.155988 0.046196 O\n0.709869 0.844012 0.953804 O\n0.010266 0.176110 0.095149 O\n0.559733 0.407028 0.672540 O\n0.123385 0.806777 0.566805 O\n0.440267 0.592972 0.327460 O\n0.098942 0.129579 0.454548 O\n0.405607 0.435468 0.061643 O\n0.155616 0.417065 0.272588 O\n0.623422 0.875561 0.832759 O\n0.353850 0.915356 0.276367 O\n0.940267 0.407028 0.172540 O\n0.785452 0.346001 0.968332 O\n0.489734 0.176110 0.595149 O\n0.136651 0.624984 0.160876 O\n0.156030 0.790592 0.274324 O\n0.123422 0.124439 0.667241 O\n0.741902 0.389128 0.786865 O\n0.214548 0.653999 0.031668 O\n0.932275 0.914633 0.672483 O\n0.212715 0.096578 0.354706 O\n0.208221 0.597502 0.855607 O\n0.876615 0.193223 0.433195 O\n0.398491 0.933508 0.558752 O\n0.791779 0.402498 0.144393 O\n0.636651 0.375016 0.339124 O\n0.852255 0.709806 0.220594 O\n0.844384 0.582935 0.727412 O\n0.901058 0.870421 0.545452 O\n0.655616 0.582935 0.227412 O\n0.101509 0.933508 0.058752 O\n0.001866 0.676736 0.596547 O\n0.752821 0.889638 0.286130 O\n0.747179 0.889638 0.786130 O\n0.407505 0.628081 0.453504 O\n0.363349 0.624984 0.660876 O\n0.247179 0.110362 0.713870 O\n0.017706 0.570216 0.080890 O\n0.609716 0.897175 0.322127 O\n0.656030 0.209408 0.225676 O\n0.241902 0.610872 0.713135 O\n0.109716 0.102825 0.177873 O\n0.146150 0.915356 0.776367 O\n0.432275 0.085367 0.827517 O\n0.489926 0.071467 0.078410 O\n0.401058 0.129579 0.954548 O\n0.517706 0.429784 0.419110 O\n0.390284 0.102825 0.677873 O\n0.400609 0.599965 0.182490 O\n0.863349 0.375016 0.839124 O\n0.099391 0.599965 0.682490 O\n0.905607 0.564532 0.438357 O\n0.907505 0.371919 0.046496 O\n0.623385 0.193223 0.933195 O\n0.790131 0.844012 0.453804 O\n0.712715 0.903422 0.145294 O\n0.092495 0.628081 0.953504 O\n0.998134 0.323264 0.403453 O\n0.291779 0.597502 0.355607 O\n0.498134 0.676736 0.096547 O\n0.252821 0.110362 0.213870 O\n0.758098 0.389128 0.286865 O\n0.599391 0.400035 0.817510 O\n0.094393 0.435468 0.561643 O\n0.647745 0.709806 0.720594 O\n0.147745 0.290194 0.779406 O\n0.714548 0.346001 0.468332 O\n0.376615 0.806777 0.066805 O\n0.501866 0.323264 0.903453 O\n0.343970 0.790592 0.774324 O\n0.890284 0.897175 0.822127 O\n0.209869 0.155988 0.546196 O\n0.708221 0.402498 0.644393 O\n0.601509 0.066492 0.441248 O\n0.510074 0.928533 0.921590 O\n0.010074 0.071467 0.578410 O\n0.067725 0.085367 0.327517 O\n0.592495 0.371919 0.546496 O\n0.868708 0.691683 0.938760 O\n0.376578 0.124439 0.167241 O\n0.876578 0.875561 0.332759 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Cs",
"K",
"Mo",
"P",
"O"
],
"chemical_system": "Cs-K-Mo-O-P",
"density": 3.226544861754316,
"density_atomic": 0.06378479573102033,
"volume": 2383.013040301674,
"volume_molar": 9.44134208000805,
"formula_full": "Cs4 K4 Mo16 P24 O104",
"formula_reduced": "CsKMo4(P3O13)2",
"formula_anonymous": "ABC4D6E26",
"energy": -1200.84750415,
"energy_per_atom": -7.900312527302632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1078.16750415,
"band_gap": 2.337,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3068241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.296000Z",
"spacegroup": 14
},
{
"id": "mp-680712",
"created_at": "2022-09-04T14:45:34.425850Z",
"structure_string": "Np24 Se24 O104\n1.0\n10.785587 0.000000 0.000000\n0.000000 12.142749 0.000000\n0.000000 0.000000 18.028094\nNp Se O\n24 24 104\ndirect\n0.750898 0.587372 0.577704 Np\n0.989871 0.428946 0.261185 Np\n0.010129 0.571054 0.738815 Np\n0.993867 0.163899 0.401368 Np\n0.749102 0.412628 0.077704 Np\n0.249102 0.412628 0.422296 Np\n0.489871 0.428946 0.238815 Np\n0.510129 0.571054 0.761185 Np\n0.493867 0.163899 0.098632 Np\n0.006133 0.836101 0.598632 Np\n0.250898 0.587372 0.922296 Np\n0.250898 0.912628 0.422296 Np\n0.989871 0.071054 0.761185 Np\n0.010129 0.928946 0.238815 Np\n0.993867 0.336101 0.901368 Np\n0.489871 0.071054 0.738815 Np\n0.506133 0.836101 0.901368 Np\n0.493867 0.336101 0.598632 Np\n0.750898 0.912628 0.077704 Np\n0.510129 0.928946 0.261185 Np\n0.249102 0.087372 0.922296 Np\n0.749102 0.087372 0.577704 Np\n0.506133 0.663899 0.401368 Np\n0.006133 0.663899 0.098632 Np\n0.526758 0.660227 0.053444 Se\n0.275447 0.962392 0.106891 Se\n0.973242 0.160227 0.053444 Se\n0.775447 0.537608 0.893109 Se\n0.775447 0.962392 0.393109 Se\n0.204306 0.303006 0.767497 Se\n0.704306 0.196994 0.232503 Se\n0.473242 0.339773 0.946556 Se\n0.224553 0.462392 0.106891 Se\n0.295694 0.696994 0.267497 Se\n0.026758 0.839773 0.946556 Se\n0.526758 0.839773 0.553444 Se\n0.473242 0.160227 0.446556 Se\n0.795694 0.803006 0.732503 Se\n0.295694 0.803006 0.767497 Se\n0.704306 0.303006 0.732503 Se\n0.973242 0.339773 0.553444 Se\n0.224553 0.037608 0.606891 Se\n0.275447 0.537608 0.606891 Se\n0.026758 0.660227 0.446556 Se\n0.724553 0.462392 0.393109 Se\n0.795694 0.696994 0.232503 Se\n0.204306 0.196994 0.267497 Se\n0.724553 0.037608 0.893109 Se\n0.293732 0.078983 0.050687 O\n0.189050 0.253256 0.859970 O\n0.634531 0.203222 0.783850 O\n0.134531 0.296778 0.216150 O\n0.893813 0.488434 0.834585 O\n0.914355 0.224359 0.845074 O\n0.904956 0.550697 0.058110 O\n0.585645 0.724359 0.845074 O\n0.106187 0.511566 0.165415 O\n0.365567 0.433789 0.975527 O\n0.585645 0.775641 0.345074 O\n0.147565 0.003713 0.154367 O\n0.373116 0.117779 0.811650 O\n0.401527 0.285659 0.468068 O\n0.074695 0.173299 0.976721 O\n0.921412 0.891246 0.718130 O\n0.852435 0.503713 0.345633 O\n0.793732 0.421017 0.949313 O\n0.365567 0.066211 0.475527 O\n0.598473 0.714341 0.531932 O\n0.884247 0.977092 0.170213 O\n0.365469 0.796778 0.216150 O\n0.404956 0.949303 0.941890 O\n0.647565 0.003713 0.345633 O\n0.574695 0.326701 0.023279 O\n0.147565 0.496287 0.654367 O\n0.095044 0.449303 0.941890 O\n0.904956 0.949303 0.558110 O\n0.106187 0.988434 0.665415 O\n0.293732 0.421017 0.550687 O\n0.206268 0.578983 0.050687 O\n0.626884 0.617779 0.688350 O\n0.206268 0.921017 0.550687 O\n0.393813 0.011566 0.165415 O\n0.578588 0.391246 0.718130 O\n0.598473 0.785659 0.031932 O\n0.098473 0.714341 0.968068 O\n0.384247 0.977092 0.329787 O\n0.706268 0.921017 0.949313 O\n0.634433 0.566211 0.024473 O\n0.810950 0.746744 0.140030 O\n0.352435 0.996287 0.654367 O\n0.873116 0.382221 0.188350 O\n0.578588 0.108754 0.218130 O\n0.404956 0.550697 0.441890 O\n0.921412 0.608754 0.218130 O\n0.134433 0.933789 0.975527 O\n0.134433 0.566211 0.475527 O\n0.810950 0.753256 0.640030 O\n0.574695 0.173299 0.523279 O\n0.310950 0.746744 0.359970 O\n0.384247 0.522908 0.829787 O\n0.606187 0.988434 0.834585 O\n0.189050 0.246744 0.359970 O\n0.425305 0.673299 0.976721 O\n0.901527 0.214341 0.531932 O\n0.865567 0.433789 0.524473 O\n0.365469 0.703222 0.716150 O\n0.095044 0.050697 0.441890 O\n0.873116 0.117779 0.688350 O\n0.925305 0.826701 0.023279 O\n0.647565 0.496287 0.845633 O\n0.115753 0.477092 0.329787 O\n0.595044 0.449303 0.558110 O\n0.634433 0.933789 0.524473 O\n0.414355 0.275641 0.154926 O\n0.893813 0.011566 0.334585 O\n0.134531 0.203222 0.716150 O\n0.126884 0.882221 0.311650 O\n0.425305 0.826701 0.476721 O\n0.925305 0.673299 0.523279 O\n0.595044 0.050697 0.058110 O\n0.634531 0.296778 0.283850 O\n0.352435 0.503713 0.154367 O\n0.310950 0.753256 0.859970 O\n0.126884 0.617779 0.811650 O\n0.421412 0.891246 0.781870 O\n0.401527 0.214341 0.968068 O\n0.626884 0.882221 0.188350 O\n0.901527 0.285659 0.031932 O\n0.078588 0.108754 0.281870 O\n0.085645 0.775641 0.154926 O\n0.606187 0.511566 0.334585 O\n0.689050 0.253256 0.640030 O\n0.373116 0.382221 0.311650 O\n0.793732 0.078983 0.449313 O\n0.421412 0.608754 0.281870 O\n0.706268 0.578983 0.449313 O\n0.615753 0.477092 0.170213 O\n0.085645 0.724359 0.654926 O\n0.074695 0.326701 0.476721 O\n0.393813 0.488434 0.665415 O\n0.078588 0.391246 0.781870 O\n0.884247 0.522908 0.670213 O\n0.865567 0.066211 0.024473 O\n0.852435 0.996287 0.845633 O\n0.098473 0.785659 0.468068 O\n0.115753 0.022908 0.829787 O\n0.689050 0.246744 0.140030 O\n0.914355 0.275641 0.345074 O\n0.865469 0.796778 0.283850 O\n0.615753 0.022908 0.670213 O\n0.865469 0.703222 0.783850 O\n0.414355 0.224359 0.654926 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Np",
"Se",
"O"
],
"chemical_system": "Np-O-Se",
"density": 6.503367329751079,
"density_atomic": 0.06437733135707668,
"volume": 2361.079541444698,
"volume_molar": 9.354442989563305,
"formula_full": "Np24 Se24 O104",
"formula_reduced": "Np3Se3O13",
"formula_anonymous": "A3B3C13",
"energy": -1270.3335180800002,
"energy_per_atom": -8.357457355789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1198.88551808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.1373207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.162000Z",
"spacegroup": 61
},
{
"id": "mp-683990",
"created_at": "2022-09-04T14:42:42.622302Z",
"structure_string": "Na24 Mg8 B40 O80\n1.0\n7.904727 0.000000 0.000000\n0.000000 12.387769 0.000000\n0.000000 0.000000 18.325738\nNa Mg B O\n24 8 40 80\ndirect\n0.169808 0.915370 0.420115 Na\n0.690499 0.647771 0.253250 Na\n0.169808 0.584630 0.920115 Na\n0.830192 0.415370 0.079885 Na\n0.330192 0.415370 0.420115 Na\n0.830192 0.084630 0.579885 Na\n0.708608 0.572515 0.932211 Na\n0.791392 0.072515 0.932211 Na\n0.791392 0.427485 0.432211 Na\n0.809501 0.352229 0.753250 Na\n0.309501 0.147771 0.246750 Na\n0.190499 0.852229 0.746750 Na\n0.291392 0.427485 0.067789 Na\n0.809501 0.147771 0.253250 Na\n0.208608 0.927485 0.067789 Na\n0.669808 0.584630 0.579885 Na\n0.690499 0.852229 0.753250 Na\n0.291392 0.072515 0.567789 Na\n0.669808 0.915370 0.079885 Na\n0.330192 0.084630 0.920115 Na\n0.309501 0.352229 0.746750 Na\n0.190499 0.647771 0.246750 Na\n0.708608 0.927485 0.432211 Na\n0.208608 0.572515 0.567789 Na\n0.915942 0.821798 0.902222 Mg\n0.415942 0.821798 0.597778 Mg\n0.084058 0.178202 0.097778 Mg\n0.415942 0.678202 0.097778 Mg\n0.915942 0.678202 0.402222 Mg\n0.584058 0.321798 0.902222 Mg\n0.584058 0.178202 0.402222 Mg\n0.084058 0.321798 0.597778 Mg\n0.231763 0.172988 0.427498 B\n0.078526 0.653429 0.073410 B\n0.488278 0.475616 0.195969 B\n0.554417 0.349694 0.296029 B\n0.554417 0.150306 0.796029 B\n0.054417 0.150306 0.703971 B\n0.011722 0.975616 0.195969 B\n0.945583 0.849694 0.296029 B\n0.559407 0.282526 0.163931 B\n0.731763 0.327012 0.572502 B\n0.559407 0.217474 0.663931 B\n0.421474 0.346571 0.573410 B\n0.988278 0.024384 0.804031 B\n0.268237 0.672988 0.427498 B\n0.445583 0.650306 0.703971 B\n0.078526 0.846571 0.573410 B\n0.731763 0.172988 0.072502 B\n0.511722 0.975616 0.304031 B\n0.921474 0.346571 0.926590 B\n0.511722 0.524384 0.804031 B\n0.578526 0.846571 0.926590 B\n0.440593 0.717474 0.836069 B\n0.054417 0.349694 0.203971 B\n0.231763 0.327012 0.927498 B\n0.940593 0.717474 0.663931 B\n0.988278 0.475616 0.304031 B\n0.768237 0.672988 0.072502 B\n0.421474 0.153429 0.073410 B\n0.945583 0.650306 0.796029 B\n0.921474 0.153429 0.426590 B\n0.578526 0.653429 0.426590 B\n0.940593 0.782526 0.163931 B\n0.268237 0.827012 0.927498 B\n0.440593 0.782526 0.336069 B\n0.488278 0.024384 0.695969 B\n0.445583 0.849694 0.203971 B\n0.011722 0.524384 0.695969 B\n0.768237 0.827012 0.572502 B\n0.059407 0.282526 0.336069 B\n0.059407 0.217474 0.836069 B\n0.537444 0.398216 0.144684 O\n0.719921 0.257312 0.631934 O\n0.620827 0.851502 0.540795 O\n0.379173 0.351502 0.959205 O\n0.068283 0.231456 0.756176 O\n0.585900 0.719307 0.365129 O\n0.721640 0.616342 0.457842 O\n0.081619 0.376435 0.954391 O\n0.081619 0.123565 0.454391 O\n0.914100 0.219307 0.365129 O\n0.120827 0.648498 0.459205 O\n0.278360 0.383658 0.542158 O\n0.918381 0.623565 0.045609 O\n0.280079 0.742688 0.368066 O\n0.431717 0.731456 0.756176 O\n0.576566 0.331564 0.367878 O\n0.510136 0.454037 0.271377 O\n0.219921 0.242688 0.368066 O\n0.574466 0.428636 0.823557 O\n0.568283 0.231456 0.743824 O\n0.778360 0.116342 0.457842 O\n0.489864 0.954037 0.228623 O\n0.414100 0.219307 0.134871 O\n0.425534 0.928636 0.676443 O\n0.620827 0.648498 0.040795 O\n0.221640 0.616342 0.042158 O\n0.931717 0.731456 0.743824 O\n0.879173 0.351502 0.540795 O\n0.925534 0.928636 0.823557 O\n0.431717 0.768544 0.256176 O\n0.120827 0.851502 0.959205 O\n0.576566 0.168436 0.867878 O\n0.037444 0.101784 0.855316 O\n0.989864 0.545963 0.771377 O\n0.010136 0.045963 0.728623 O\n0.278360 0.116342 0.042158 O\n0.221640 0.883658 0.542158 O\n0.931717 0.768544 0.243824 O\n0.085900 0.780693 0.634871 O\n0.962556 0.898216 0.144684 O\n0.085900 0.719307 0.134871 O\n0.010136 0.454037 0.228623 O\n0.510136 0.045963 0.771377 O\n0.074466 0.071364 0.176443 O\n0.068283 0.268544 0.256176 O\n0.462556 0.601784 0.855316 O\n0.923434 0.668436 0.867878 O\n0.585900 0.780693 0.865129 O\n0.074466 0.428636 0.676443 O\n0.423434 0.831564 0.132122 O\n0.537444 0.101784 0.644684 O\n0.076566 0.168436 0.632122 O\n0.425534 0.571364 0.176443 O\n0.923434 0.831564 0.367878 O\n0.721640 0.883658 0.957842 O\n0.219921 0.257312 0.868066 O\n0.568283 0.268544 0.243824 O\n0.581619 0.123565 0.045609 O\n0.379173 0.148498 0.459205 O\n0.037444 0.398216 0.355316 O\n0.780079 0.742688 0.131934 O\n0.574466 0.071364 0.323557 O\n0.780079 0.757312 0.631934 O\n0.076566 0.331564 0.132122 O\n0.581619 0.376435 0.545609 O\n0.879173 0.148498 0.040795 O\n0.418381 0.876435 0.954391 O\n0.423434 0.668436 0.632122 O\n0.778360 0.383658 0.957842 O\n0.462556 0.898216 0.355316 O\n0.719921 0.242688 0.131934 O\n0.414100 0.280693 0.634871 O\n0.489864 0.545963 0.728623 O\n0.925534 0.571364 0.323557 O\n0.918381 0.876435 0.545609 O\n0.914100 0.280693 0.865129 O\n0.962556 0.601784 0.644684 O\n0.989864 0.954037 0.271377 O\n0.418381 0.623565 0.454391 O\n0.280079 0.757312 0.868066 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 2.2750614751003244,
"density_atomic": 0.08470365306588631,
"volume": 1794.4916718263328,
"volume_molar": 7.109658842359147,
"formula_full": "Na24 Mg8 B40 O80",
"formula_reduced": "Na3Mg(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -1126.42291014,
"energy_per_atom": -7.410677040394738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1071.46291014,
"band_gap": 4.4625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.104000Z",
"spacegroup": 61
},
{
"id": "mp-699937",
"created_at": "2022-09-04T14:40:58.732312Z",
"structure_string": "K16 Mn16 Be24 F96\n1.0\n10.265938 0.000000 0.000000\n0.000000 10.234967 0.000000\n0.000000 0.017264 20.427818\nK Mn Be F\n16 16 24 96\ndirect\n0.563880 0.197978 0.969112 K\n0.302593 0.039515 0.656375 K\n0.785276 0.934954 0.851377 K\n0.935210 0.314758 0.716971 K\n0.285276 0.065046 0.148623 K\n0.699897 0.539830 0.099443 K\n0.687131 0.545327 0.603725 K\n0.063880 0.802022 0.030888 K\n0.553851 0.171405 0.476712 K\n0.435210 0.685242 0.283029 K\n0.927767 0.322544 0.220588 K\n0.427767 0.677456 0.779412 K\n0.199897 0.460170 0.900557 K\n0.053851 0.828595 0.523288 K\n0.802593 0.960485 0.343625 K\n0.187131 0.454673 0.396275 K\n0.156019 0.099506 0.333266 Mn\n0.848961 0.585990 0.923766 Mn\n0.083942 0.683932 0.700675 Mn\n0.425464 0.844817 0.950168 Mn\n0.896220 0.191656 0.540963 Mn\n0.575514 0.325468 0.788813 Mn\n0.633181 0.899886 0.168029 Mn\n0.583942 0.316068 0.299325 Mn\n0.925464 0.155183 0.049832 Mn\n0.348961 0.414010 0.076234 Mn\n0.338294 0.388576 0.584726 Mn\n0.656019 0.900494 0.666734 Mn\n0.838294 0.611424 0.415274 Mn\n0.396220 0.808344 0.459037 Mn\n0.075514 0.674532 0.211187 Mn\n0.133181 0.100114 0.831971 Mn\n0.247091 0.381039 0.739035 Be\n0.622681 0.215847 0.133397 Be\n0.455307 0.012423 0.805865 Be\n0.731909 0.869743 0.014717 Be\n0.955307 0.987577 0.194135 Be\n0.959062 0.992825 0.686433 Be\n0.862645 0.270120 0.888682 Be\n0.122092 0.785864 0.361494 Be\n0.034409 0.481998 0.065459 Be\n0.534409 0.518002 0.934541 Be\n0.622092 0.214136 0.638506 Be\n0.872589 0.289244 0.383033 Be\n0.541666 0.503564 0.447724 Be\n0.231909 0.130257 0.985283 Be\n0.041666 0.496436 0.552276 Be\n0.362645 0.729880 0.111318 Be\n0.763461 0.616307 0.757944 Be\n0.122681 0.784153 0.866603 Be\n0.728177 0.883148 0.509594 Be\n0.263461 0.383693 0.242056 Be\n0.228177 0.116852 0.490406 Be\n0.372589 0.710756 0.616967 Be\n0.747091 0.618961 0.260965 Be\n0.459062 0.007175 0.313567 Be\n0.305108 0.015864 0.794057 F\n0.181169 0.518697 0.747065 F\n0.501303 0.147990 0.831808 F\n0.675989 0.491589 0.960814 F\n0.723015 0.272488 0.589236 F\n0.591226 0.070649 0.617408 F\n0.560673 0.401543 0.392047 F\n0.687538 0.800054 0.078712 F\n0.933184 0.406189 0.889907 F\n0.581497 0.887599 0.488397 F\n0.800014 0.773068 0.965628 F\n0.897401 0.597037 0.722594 F\n0.462258 0.622468 0.421686 F\n0.119995 0.768223 0.791692 F\n0.495942 0.902347 0.854944 F\n0.619995 0.231777 0.208308 F\n0.673270 0.224106 0.710540 F\n0.285214 0.974182 0.494143 F\n0.432427 0.448840 0.980566 F\n0.805108 0.984136 0.205943 F\n0.513751 0.666813 0.930849 F\n0.785214 0.025818 0.505857 F\n0.495189 0.796848 0.626809 F\n0.317723 0.729050 0.546786 F\n0.495082 0.295039 0.633154 F\n0.113604 0.064898 0.020945 F\n0.893814 0.604944 0.245034 F\n0.393814 0.395056 0.754966 F\n0.072019 0.924880 0.883428 F\n0.091226 0.929351 0.382592 F\n0.678909 0.722346 0.722223 F\n0.681169 0.481303 0.252935 F\n0.687019 0.485081 0.748090 F\n0.510828 0.459424 0.865296 F\n0.060673 0.598457 0.607953 F\n0.826120 0.958602 0.720646 F\n0.724158 0.674236 0.331393 F\n0.520279 0.133137 0.343837 F\n0.177413 0.289942 0.790138 F\n0.763632 0.241444 0.106037 F\n0.187019 0.514919 0.251910 F\n0.272692 0.757112 0.670522 F\n0.010828 0.540576 0.134704 F\n0.279269 0.343655 0.168728 F\n0.326120 0.041398 0.279354 F\n0.250665 0.175536 0.420336 F\n0.933650 0.098158 0.632239 F\n0.178909 0.277654 0.277777 F\n0.311125 0.196506 0.541543 F\n0.056887 0.056166 0.735581 F\n0.962258 0.377532 0.578314 F\n0.397401 0.402963 0.277406 F\n0.001303 0.852010 0.168192 F\n0.177583 0.448350 0.526800 F\n0.339124 0.028176 0.966207 F\n0.779269 0.656345 0.831272 F\n0.034415 0.678911 0.901868 F\n0.750665 0.824464 0.579664 F\n0.223015 0.727512 0.410764 F\n0.020279 0.866863 0.656163 F\n0.938806 0.169598 0.845408 F\n0.613604 0.935102 0.979055 F\n0.811125 0.803494 0.458457 F\n0.932427 0.551160 0.019434 F\n0.839124 0.971824 0.033793 F\n0.013751 0.333187 0.069151 F\n0.175989 0.508411 0.039186 F\n0.226585 0.717111 0.143842 F\n0.019934 0.026622 0.260624 F\n0.263632 0.758556 0.893963 F\n0.995942 0.097653 0.145056 F\n0.677583 0.551650 0.473200 F\n0.433184 0.593811 0.110093 F\n0.995082 0.704961 0.366846 F\n0.995189 0.203152 0.373191 F\n0.534415 0.321089 0.098132 F\n0.224158 0.325764 0.668607 F\n0.556887 0.943834 0.264419 F\n0.572019 0.075120 0.116572 F\n0.841195 0.212020 0.958914 F\n0.438806 0.830402 0.154592 F\n0.519934 0.973378 0.739376 F\n0.726585 0.282889 0.856158 F\n0.772692 0.242888 0.329478 F\n0.470308 0.431367 0.505160 F\n0.173270 0.775894 0.289460 F\n0.677413 0.710058 0.209862 F\n0.909612 0.435463 0.370858 F\n0.300014 0.226932 0.034372 F\n0.970308 0.568633 0.494840 F\n0.081497 0.112401 0.511603 F\n0.187538 0.199946 0.921288 F\n0.433650 0.901842 0.367761 F\n0.409612 0.564537 0.629142 F\n0.341195 0.787980 0.041086 F\n0.817723 0.270950 0.453214 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Be",
"F"
],
"chemical_system": "Be-F-K-Mn",
"density": 2.7423573268605357,
"density_atomic": 0.070816836831246,
"volume": 2146.3822277491804,
"volume_molar": 8.503826250176278,
"formula_full": "K16 Mn16 Be24 F96",
"formula_reduced": "K2Mn2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -939.08087855,
"energy_per_atom": -6.178163674671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.0408785500001,
"band_gap": 4.7164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0033448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.784000Z",
"spacegroup": 4
},
{
"id": "mp-667400",
"created_at": "2022-09-04T14:40:52.795158Z",
"structure_string": "Ir24 C64 O64\n1.0\n13.038483 0.000000 0.000000\n0.000000 13.788063 0.000000\n0.000000 12.773469 13.894125\nIr C O\n24 64 64\ndirect\n0.464026 0.833391 0.886948 Ir\n0.043077 0.691833 0.175642 Ir\n0.692090 0.000000 0.250000 Ir\n0.380364 0.000000 0.250000 Ir\n0.956923 0.691833 0.675642 Ir\n0.619636 0.000000 0.750000 Ir\n0.040405 0.535823 0.128407 Ir\n0.535974 0.166609 0.113052 Ir\n0.535974 0.833391 0.386948 Ir\n0.043077 0.308167 0.324358 Ir\n0.800933 0.500000 0.750000 Ir\n0.115407 0.500000 0.750000 Ir\n0.040405 0.464177 0.371593 Ir\n0.535647 0.104711 0.286167 Ir\n0.464353 0.104711 0.786167 Ir\n0.884593 0.500000 0.250000 Ir\n0.307910 0.000000 0.750000 Ir\n0.535647 0.895289 0.213833 Ir\n0.956923 0.308167 0.824358 Ir\n0.464026 0.166609 0.613052 Ir\n0.959595 0.535823 0.628407 Ir\n0.199067 0.500000 0.250000 Ir\n0.464353 0.895289 0.713833 Ir\n0.959595 0.464177 0.871593 Ir\n0.423689 0.281732 0.720487 C\n0.423689 0.718268 0.779513 C\n0.789000 0.958200 0.198631 C\n0.882622 0.458375 0.592242 C\n0.616089 0.117768 0.793894 C\n0.586231 0.033378 0.407644 C\n0.316793 0.789422 0.890829 C\n0.782823 0.628798 0.165121 C\n0.094489 0.437264 0.671157 C\n0.965312 0.830659 0.066862 C\n0.965312 0.169341 0.433138 C\n0.576311 0.281732 0.220487 C\n0.537788 0.679983 0.937987 C\n0.034688 0.169341 0.933138 C\n0.301690 0.526088 0.307306 C\n0.981985 0.310339 0.002722 C\n0.716465 0.111392 0.649541 C\n0.383911 0.882232 0.206106 C\n0.034688 0.830659 0.566862 C\n0.179926 0.705255 0.119338 C\n0.316793 0.210578 0.609171 C\n0.217177 0.628798 0.665121 C\n0.211000 0.041800 0.801369 C\n0.905511 0.437264 0.171157 C\n0.527733 0.219576 0.990067 C\n0.462212 0.320017 0.062013 C\n0.820074 0.705255 0.619338 C\n0.905511 0.562736 0.328843 C\n0.926448 0.793920 0.707112 C\n0.301690 0.473912 0.192694 C\n0.616089 0.882232 0.706106 C\n0.413769 0.033378 0.907644 C\n0.683207 0.210578 0.109171 C\n0.283535 0.111392 0.149541 C\n0.698310 0.473912 0.692694 C\n0.217177 0.371202 0.834879 C\n0.383911 0.117768 0.293894 C\n0.018015 0.689661 0.997278 C\n0.981985 0.689661 0.497278 C\n0.462212 0.679983 0.437987 C\n0.820074 0.294745 0.880662 C\n0.716465 0.888608 0.850459 C\n0.472267 0.780424 0.009933 C\n0.472267 0.219576 0.490067 C\n0.576311 0.718268 0.279513 C\n0.537788 0.320017 0.562013 C\n0.527733 0.780424 0.509933 C\n0.073552 0.206080 0.292888 C\n0.789000 0.041800 0.301369 C\n0.073552 0.793920 0.207112 C\n0.413769 0.966622 0.592356 C\n0.211000 0.958200 0.698631 C\n0.926448 0.206080 0.792888 C\n0.283535 0.888608 0.350459 C\n0.179926 0.294745 0.380662 C\n0.094489 0.562736 0.828843 C\n0.882622 0.541625 0.907758 C\n0.683207 0.789422 0.390829 C\n0.117378 0.541625 0.407758 C\n0.782823 0.371202 0.334879 C\n0.018015 0.310339 0.502722 C\n0.586231 0.966622 0.092356 C\n0.117378 0.458375 0.092242 C\n0.698310 0.526088 0.807306 C\n0.908999 0.142822 0.774472 O\n0.317129 0.841726 0.190175 O\n0.766974 0.786488 0.553200 O\n0.147797 0.614984 0.845315 O\n0.226313 0.819946 0.413273 O\n0.395110 0.386012 0.685048 O\n0.604890 0.386012 0.185048 O\n0.375083 0.007220 0.521507 O\n0.280060 0.293576 0.884524 O\n0.766974 0.213512 0.946800 O\n0.152958 0.933249 0.666463 O\n0.847042 0.933249 0.166463 O\n0.410307 0.590623 0.468539 O\n0.834692 0.591082 0.927805 O\n0.633182 0.465625 0.655340 O\n0.773687 0.819946 0.913273 O\n0.084766 0.085133 0.998155 O\n0.773687 0.180054 0.586727 O\n0.165308 0.408918 0.072195 O\n0.589693 0.409377 0.531461 O\n0.410307 0.409377 0.031461 O\n0.915234 0.085133 0.498155 O\n0.084766 0.914867 0.501845 O\n0.226313 0.180054 0.086727 O\n0.682871 0.158274 0.809825 O\n0.589693 0.590623 0.968539 O\n0.719940 0.293576 0.384524 O\n0.233026 0.786488 0.053200 O\n0.624917 0.992780 0.478493 O\n0.009386 0.216530 0.583667 O\n0.254822 0.294655 0.564490 O\n0.520344 0.736690 0.588313 O\n0.624917 0.007220 0.021507 O\n0.847042 0.066751 0.333537 O\n0.604890 0.613988 0.314952 O\n0.633182 0.534375 0.844660 O\n0.091001 0.857178 0.225528 O\n0.366818 0.534375 0.344660 O\n0.745178 0.294655 0.064490 O\n0.915234 0.914867 0.001845 O\n0.147797 0.385016 0.654685 O\n0.719940 0.706424 0.115476 O\n0.682871 0.841726 0.690175 O\n0.366818 0.465625 0.155340 O\n0.317129 0.158274 0.309825 O\n0.908999 0.857178 0.725528 O\n0.152958 0.066751 0.833537 O\n0.990614 0.216530 0.083667 O\n0.852203 0.385016 0.154685 O\n0.479656 0.736690 0.088313 O\n0.254822 0.705345 0.935510 O\n0.233026 0.213512 0.446800 O\n0.280060 0.706424 0.615476 O\n0.479656 0.263310 0.411687 O\n0.165308 0.591082 0.427805 O\n0.745178 0.705345 0.435510 O\n0.852203 0.614984 0.345315 O\n0.990614 0.783470 0.416333 O\n0.091001 0.142822 0.274472 O\n0.395110 0.613988 0.814952 O\n0.834692 0.408918 0.572195 O\n0.009386 0.783470 0.916333 O\n0.520344 0.263310 0.911687 O\n0.375083 0.992780 0.978493 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ir",
"C",
"O"
],
"chemical_system": "C-Ir-O",
"density": 4.258578280714609,
"density_atomic": 0.06085300960987076,
"volume": 2497.822227273121,
"volume_molar": 9.89620858295753,
"formula_full": "Ir24 C64 O64",
"formula_reduced": "Ir3(CO)8",
"formula_anonymous": "A3B8C8",
"energy": -1256.88000577,
"energy_per_atom": -8.26894740638158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1212.91200577,
"band_gap": 2.171,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.331000Z",
"spacegroup": 13
},
{
"id": "mp-1196853",
"created_at": "2022-09-04T14:40:08.484799Z",
"structure_string": "U8 H48 C16 S16 O64\n1.0\n10.341176 0.000000 0.000000\n0.000000 13.362406 0.000000\n0.000000 6.044252 14.669973\nU H C S O\n8 48 16 16 64\ndirect\n0.777744 0.924233 0.300082 U\n0.277744 0.075767 0.199918 U\n0.222256 0.075767 0.699918 U\n0.722256 0.924233 0.800082 U\n0.445003 0.567670 0.219933 U\n0.945003 0.432330 0.280067 U\n0.554997 0.432330 0.780067 U\n0.054997 0.567670 0.719933 U\n0.608507 0.322543 0.161972 H\n0.108507 0.677457 0.338028 H\n0.391493 0.677457 0.838028 H\n0.891493 0.322543 0.661972 H\n0.630671 0.345194 0.043280 H\n0.130671 0.654806 0.456720 H\n0.369329 0.654806 0.956720 H\n0.869329 0.345194 0.543280 H\n0.764200 0.299186 0.121275 H\n0.264200 0.700814 0.378725 H\n0.235800 0.700814 0.878725 H\n0.735800 0.299186 0.621275 H\n0.624854 0.175663 0.346691 H\n0.124854 0.824337 0.153309 H\n0.375146 0.824337 0.653309 H\n0.875146 0.175663 0.846691 H\n0.481161 0.186677 0.406986 H\n0.981161 0.813323 0.093014 H\n0.518839 0.813323 0.593014 H\n0.018839 0.186677 0.906986 H\n0.632737 0.148327 0.467028 H\n0.132737 0.851673 0.032972 H\n0.367263 0.851673 0.532972 H\n0.867263 0.148327 0.967028 H\n0.798557 0.612907 0.493966 H\n0.298557 0.387093 0.006034 H\n0.201443 0.387093 0.506034 H\n0.701443 0.612907 0.993966 H\n0.681018 0.512107 0.494720 H\n0.181018 0.487893 0.005280 H\n0.318982 0.487893 0.505280 H\n0.818982 0.512107 0.994720 H\n0.631495 0.649952 0.465268 H\n0.131495 0.350048 0.034732 H\n0.368505 0.350048 0.534732 H\n0.868505 0.649952 0.965268 H\n0.621610 0.958572 0.053573 H\n0.121610 0.041428 0.446427 H\n0.378390 0.041428 0.946427 H\n0.878390 0.958572 0.553573 H\n0.526705 0.853688 0.036308 H\n0.026705 0.146312 0.463692 H\n0.473295 0.146312 0.963692 H\n0.973295 0.853688 0.536308 H\n0.666561 0.818504 0.109556 H\n0.166561 0.181496 0.390444 H\n0.333439 0.181496 0.890444 H\n0.833439 0.818504 0.609556 H\n0.659215 0.296183 0.113472 C\n0.159215 0.703817 0.386528 C\n0.340785 0.703817 0.886528 C\n0.840785 0.296183 0.613472 C\n0.586404 0.196689 0.402066 C\n0.086404 0.803311 0.097934 C\n0.413596 0.803311 0.597934 C\n0.913596 0.196689 0.902066 C\n0.710809 0.596904 0.462336 C\n0.210809 0.403096 0.037664 C\n0.289191 0.403096 0.537664 C\n0.789191 0.596904 0.962336 C\n0.585885 0.875217 0.084107 C\n0.085885 0.124783 0.415893 C\n0.414115 0.124783 0.915893 C\n0.914115 0.875217 0.584107 C\n0.617298 0.160678 0.133821 S\n0.117298 0.839322 0.366179 S\n0.382702 0.839322 0.866179 S\n0.882702 0.160678 0.633821 S\n0.620502 0.333864 0.380625 S\n0.120502 0.666136 0.119375 S\n0.379498 0.666136 0.619375 S\n0.879498 0.333864 0.880625 S\n0.744520 0.624917 0.346821 S\n0.244520 0.375083 0.153179 S\n0.255480 0.375083 0.653179 S\n0.755480 0.624917 0.846821 S\n0.489912 0.862884 0.179234 S\n0.989912 0.137116 0.320766 S\n0.510088 0.137116 0.820766 S\n0.010088 0.862884 0.679234 S\n0.700824 0.881971 0.409615 O\n0.200824 0.118029 0.090385 O\n0.299176 0.118029 0.590385 O\n0.799176 0.881971 0.909615 O\n0.856779 0.961991 0.192064 O\n0.356779 0.038009 0.307936 O\n0.143221 0.038009 0.807936 O\n0.643221 0.961991 0.692064 O\n0.342493 0.525152 0.318217 O\n0.842493 0.474848 0.181783 O\n0.657507 0.474848 0.681783 O\n0.157507 0.525152 0.818217 O\n0.545172 0.614230 0.119545 O\n0.045172 0.385770 0.380455 O\n0.454828 0.385770 0.880455 O\n0.954828 0.614230 0.619545 O\n0.674283 0.130131 0.063764 O\n0.174283 0.869869 0.436236 O\n0.325717 0.869869 0.936236 O\n0.825717 0.130131 0.563764 O\n0.472534 0.159044 0.130481 O\n0.972534 0.840956 0.369519 O\n0.527466 0.840956 0.869519 O\n0.027466 0.159044 0.630481 O\n0.662886 0.094802 0.228415 O\n0.162886 0.905198 0.271585 O\n0.337114 0.905198 0.771585 O\n0.837114 0.094802 0.728415 O\n0.573937 0.358612 0.456532 O\n0.073937 0.641388 0.043468 O\n0.426063 0.641388 0.543468 O\n0.926063 0.358612 0.956532 O\n0.764296 0.345737 0.369503 O\n0.264296 0.654263 0.130497 O\n0.235704 0.654263 0.630497 O\n0.735704 0.345737 0.869503 O\n0.556866 0.398457 0.291317 O\n0.056866 0.601543 0.208683 O\n0.443134 0.601543 0.708683 O\n0.943134 0.398457 0.791317 O\n0.627789 0.599799 0.305532 O\n0.127789 0.400201 0.194468 O\n0.372211 0.400201 0.694468 O\n0.872211 0.599799 0.805532 O\n0.780052 0.740293 0.303317 O\n0.280052 0.259707 0.196683 O\n0.219948 0.259707 0.696683 O\n0.719948 0.740293 0.803317 O\n0.855797 0.556548 0.343922 O\n0.355797 0.443452 0.156078 O\n0.144203 0.443452 0.656078 O\n0.644203 0.556548 0.843922 O\n0.435866 0.752387 0.216238 O\n0.935866 0.247613 0.283762 O\n0.564134 0.247613 0.783762 O\n0.064134 0.752387 0.716238 O\n0.573771 0.883022 0.246399 O\n0.073771 0.116978 0.253601 O\n0.426229 0.116978 0.753601 O\n0.926229 0.883022 0.746399 O\n0.385165 0.944154 0.148432 O\n0.885165 0.055846 0.351568 O\n0.614835 0.055846 0.851568 O\n0.114835 0.944154 0.648432 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"U",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S-U",
"density": 3.0159465315831993,
"density_atomic": 0.07498245934346914,
"volume": 2027.1407650653296,
"volume_molar": 8.0313993602352,
"formula_full": "U8 H48 C16 S16 O64",
"formula_reduced": "UH6C2(SO4)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -1011.30409589,
"energy_per_atom": -6.653316420328947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -967.33609589,
"band_gap": 2.1304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.998000Z",
"spacegroup": 14
},
{
"id": "mp-705159",
"created_at": "2022-09-04T14:40:10.486919Z",
"structure_string": "K16 Co16 Mo24 O96\n1.0\n8.387938 0.000000 0.000000\n0.000000 14.232453 0.000000\n0.000000 5.443970 19.361644\nK Co Mo O\n16 16 24 96\ndirect\n0.319827 0.987090 0.782517 K\n0.977200 0.289456 0.584438 K\n0.014224 0.898775 0.588155 K\n0.477200 0.710544 0.915562 K\n0.522800 0.289456 0.084438 K\n0.022800 0.710544 0.415562 K\n0.016977 0.498601 0.735553 K\n0.514224 0.101225 0.911845 K\n0.819827 0.012910 0.717483 K\n0.483023 0.498601 0.235553 K\n0.485776 0.898775 0.088155 K\n0.985776 0.101225 0.411845 K\n0.516977 0.501399 0.764447 K\n0.180173 0.987090 0.282517 K\n0.983023 0.501399 0.264447 K\n0.680173 0.012910 0.217483 K\n0.046230 0.710134 0.946721 Co\n0.375638 0.221377 0.429899 Co\n0.953770 0.289866 0.053279 Co\n0.546230 0.289866 0.553279 Co\n0.829024 0.585918 0.876028 Co\n0.067691 0.883184 0.158215 Co\n0.170976 0.414082 0.123972 Co\n0.124362 0.221377 0.929899 Co\n0.329024 0.414082 0.623972 Co\n0.567691 0.116816 0.341785 Co\n0.453770 0.710134 0.446721 Co\n0.875638 0.778623 0.070101 Co\n0.670976 0.585918 0.376028 Co\n0.624362 0.778623 0.570101 Co\n0.932309 0.116816 0.841785 Co\n0.432309 0.883184 0.658215 Co\n0.360518 0.960441 0.450137 Mo\n0.235828 0.257511 0.755885 Mo\n0.626435 0.251121 0.732173 Mo\n0.860518 0.039559 0.049863 Mo\n0.202432 0.120364 0.087662 Mo\n0.764279 0.326900 0.897493 Mo\n0.139482 0.960441 0.950137 Mo\n0.235721 0.673100 0.102507 Mo\n0.126435 0.748879 0.767827 Mo\n0.639482 0.039559 0.549863 Mo\n0.812403 0.534211 0.047060 Mo\n0.764172 0.742489 0.244115 Mo\n0.702432 0.879636 0.412338 Mo\n0.873565 0.251121 0.232173 Mo\n0.297568 0.120364 0.587662 Mo\n0.264279 0.673100 0.602507 Mo\n0.264172 0.257511 0.255885 Mo\n0.373565 0.748879 0.267827 Mo\n0.187597 0.465789 0.952940 Mo\n0.312403 0.465789 0.452940 Mo\n0.735721 0.326900 0.397493 Mo\n0.687597 0.534211 0.547060 Mo\n0.735828 0.742489 0.744115 Mo\n0.797568 0.879636 0.912338 Mo\n0.570631 0.299088 0.875690 O\n0.831660 0.766560 0.888466 O\n0.229711 0.856845 0.711937 O\n0.702550 0.833779 0.997150 O\n0.325644 0.488646 0.886491 O\n0.352962 0.091443 0.401562 O\n0.408318 0.347911 0.459469 O\n0.770289 0.143155 0.288063 O\n0.671610 0.080565 0.066018 O\n0.792496 0.704131 0.167701 O\n0.331660 0.233440 0.611534 O\n0.438242 0.342064 0.711643 O\n0.827388 0.242763 0.145995 O\n0.912522 0.836734 0.240827 O\n0.061758 0.342064 0.211643 O\n0.147038 0.091443 0.901562 O\n0.474623 0.033515 0.635444 O\n0.816597 0.451179 0.853598 O\n0.672612 0.242763 0.645995 O\n0.420251 0.172447 0.775136 O\n0.929369 0.299088 0.375690 O\n0.852962 0.908557 0.098438 O\n0.741837 0.314894 0.489679 O\n0.361071 0.063464 0.140776 O\n0.861071 0.936536 0.359224 O\n0.144968 0.354185 0.684686 O\n0.587478 0.836734 0.740827 O\n0.516422 0.160175 0.523451 O\n0.159570 0.978642 0.036735 O\n0.328390 0.919435 0.933982 O\n0.183403 0.548821 0.146402 O\n0.483578 0.839825 0.476549 O\n0.855032 0.645815 0.315314 O\n0.172612 0.757237 0.854005 O\n0.138929 0.063464 0.640776 O\n0.327388 0.757237 0.354005 O\n0.070631 0.700912 0.624310 O\n0.340430 0.978642 0.536735 O\n0.171610 0.919435 0.433982 O\n0.079749 0.172447 0.275136 O\n0.355032 0.354185 0.184686 O\n0.683403 0.451179 0.353598 O\n0.241837 0.685106 0.010321 O\n0.097153 0.766014 0.118283 O\n0.207504 0.295869 0.832299 O\n0.402847 0.766014 0.618283 O\n0.828390 0.080565 0.566018 O\n0.974623 0.966485 0.864556 O\n0.538668 0.432311 0.566016 O\n0.920251 0.827553 0.724864 O\n0.597153 0.233986 0.381717 O\n0.561758 0.657936 0.288357 O\n0.644968 0.645815 0.815314 O\n0.961332 0.432311 0.066016 O\n0.659570 0.021358 0.463265 O\n0.025377 0.033515 0.135444 O\n0.794746 0.545241 0.467859 O\n0.087478 0.163266 0.759173 O\n0.938242 0.657936 0.788357 O\n0.638929 0.936536 0.859224 O\n0.705254 0.545241 0.967859 O\n0.758163 0.314894 0.989679 O\n0.205254 0.454759 0.532141 O\n0.525377 0.966485 0.364556 O\n0.016422 0.839825 0.976549 O\n0.579749 0.827553 0.224864 O\n0.247827 0.656236 0.752193 O\n0.825644 0.511354 0.613509 O\n0.316597 0.548821 0.646402 O\n0.902847 0.233986 0.881717 O\n0.591682 0.652089 0.540531 O\n0.840430 0.021358 0.963265 O\n0.038668 0.567689 0.933984 O\n0.429369 0.700912 0.124310 O\n0.461332 0.567689 0.433984 O\n0.297450 0.166221 0.002850 O\n0.747827 0.343764 0.747807 O\n0.412522 0.163266 0.259173 O\n0.908318 0.652089 0.040531 O\n0.270289 0.856845 0.211937 O\n0.752173 0.343764 0.247807 O\n0.174356 0.488646 0.386491 O\n0.797450 0.833779 0.497150 O\n0.168340 0.233440 0.111534 O\n0.202550 0.166221 0.502850 O\n0.292496 0.295869 0.332299 O\n0.258163 0.685106 0.510321 O\n0.647038 0.908557 0.598438 O\n0.674356 0.511354 0.113509 O\n0.707504 0.704131 0.667701 O\n0.091682 0.347911 0.959469 O\n0.294746 0.454759 0.032141 O\n0.668340 0.766560 0.388466 O\n0.729711 0.143155 0.788063 O\n0.252173 0.656236 0.252193 O\n0.983578 0.160175 0.023451 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-K-Mo-O",
"density": 3.884443188671591,
"density_atomic": 0.0657606939324256,
"volume": 2311.4111319474855,
"volume_molar": 9.157659993959667,
"formula_full": "K16 Co16 Mo24 O96",
"formula_reduced": "K2Co2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1155.47781577,
"energy_per_atom": -7.601827735328947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -986.46981577,
"band_gap": 2.1587,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.999428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.649000Z",
"spacegroup": 14
},
{
"id": "mp-1204429",
"created_at": "2022-09-04T14:41:15.561516Z",
"structure_string": "K22 Np4 H18 S20 O88\n1.0\n14.302600 0.000000 0.000000\n0.000000 8.471606 0.000000\n-5.730098 0.000000 18.315738\nK Np H S O\n22 4 18 20 88\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.321938 0.870036 0.136544 K\n0.678062 0.370036 0.363456 K\n0.678062 0.129964 0.863456 K\n0.321938 0.629964 0.636544 K\n0.385132 0.386152 0.853983 K\n0.614868 0.886152 0.646017 K\n0.614868 0.613848 0.146017 K\n0.385132 0.113848 0.353983 K\n0.093945 0.641856 0.927797 K\n0.906055 0.141856 0.572203 K\n0.906055 0.358144 0.072203 K\n0.093945 0.858144 0.427797 K\n0.339245 0.913807 0.817745 K\n0.660755 0.413807 0.682255 K\n0.660755 0.086193 0.182255 K\n0.339245 0.586193 0.317745 K\n0.939748 0.894186 0.205681 K\n0.060252 0.394186 0.294319 K\n0.060252 0.105814 0.794319 K\n0.939748 0.605814 0.705681 K\n0.264184 0.363875 0.099613 Np\n0.735816 0.863875 0.400387 Np\n0.735816 0.636125 0.900387 Np\n0.264184 0.136125 0.599613 Np\n0.500000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.570629 0.873372 0.959232 H\n0.429371 0.373372 0.540768 H\n0.429371 0.126628 0.040768 H\n0.570629 0.626628 0.459232 H\n0.478196 0.799696 0.982712 H\n0.521804 0.299696 0.517288 H\n0.521804 0.200304 0.017288 H\n0.478196 0.700304 0.482712 H\n0.181880 0.639926 0.792780 H\n0.818120 0.139926 0.707220 H\n0.818120 0.360074 0.207220 H\n0.181880 0.860074 0.292780 H\n0.123319 0.786376 0.756044 H\n0.876681 0.286376 0.743956 H\n0.876681 0.213624 0.243956 H\n0.123319 0.713624 0.256044 H\n0.228996 0.140491 0.961774 S\n0.771004 0.640491 0.538226 S\n0.771004 0.859509 0.038226 S\n0.228996 0.359509 0.461774 S\n0.165440 0.145106 0.190073 S\n0.834560 0.645106 0.309927 S\n0.834560 0.854894 0.809927 S\n0.165440 0.354894 0.690073 S\n0.354150 0.586597 0.006431 S\n0.645850 0.086597 0.493569 S\n0.645850 0.413403 0.993569 S\n0.354150 0.913403 0.506431 S\n0.109855 0.609998 0.120549 S\n0.890145 0.109998 0.379451 S\n0.890145 0.390002 0.879451 S\n0.109855 0.890002 0.620549 S\n0.460302 0.347496 0.218952 S\n0.539698 0.847496 0.281048 S\n0.539698 0.652504 0.781048 S\n0.460302 0.152504 0.718952 S\n0.309772 0.116777 0.033505 O\n0.690228 0.616777 0.466495 O\n0.690228 0.883223 0.966495 O\n0.309772 0.383223 0.533505 O\n0.180175 0.292221 0.975595 O\n0.819825 0.792221 0.524405 O\n0.819825 0.707779 0.024405 O\n0.180175 0.207779 0.475595 O\n0.269455 0.159175 0.900041 O\n0.730545 0.659175 0.599959 O\n0.730545 0.840825 0.099959 O\n0.269455 0.340825 0.400041 O\n0.157571 0.010387 0.947837 O\n0.842429 0.510387 0.552163 O\n0.842429 0.989613 0.052163 O\n0.157571 0.489613 0.447837 O\n0.172791 0.129224 0.112760 O\n0.827209 0.629224 0.387240 O\n0.827209 0.870776 0.887240 O\n0.172791 0.370776 0.612760 O\n0.216016 0.300098 0.215325 O\n0.783984 0.800098 0.284675 O\n0.783984 0.699902 0.784675 O\n0.216016 0.199902 0.715325 O\n0.061643 0.150884 0.188552 O\n0.938357 0.650884 0.311448 O\n0.938357 0.849116 0.811448 O\n0.061643 0.349116 0.688552 O\n0.218617 0.013548 0.235482 O\n0.781383 0.513548 0.264518 O\n0.781383 0.986452 0.764518 O\n0.218617 0.486452 0.735482 O\n0.269073 0.613464 0.037747 O\n0.730927 0.113464 0.462253 O\n0.730927 0.386536 0.962253 O\n0.269073 0.886536 0.537747 O\n0.385108 0.420726 0.030376 O\n0.614892 0.920726 0.469624 O\n0.614892 0.579274 0.969624 O\n0.385108 0.079274 0.530376 O\n0.433684 0.700418 0.040397 O\n0.566316 0.200418 0.459603 O\n0.566316 0.299582 0.959603 O\n0.433684 0.799582 0.540397 O\n0.320420 0.604968 0.926933 O\n0.679580 0.104968 0.573067 O\n0.679580 0.395032 0.073067 O\n0.320420 0.895032 0.426933 O\n0.097443 0.466255 0.070931 O\n0.902557 0.966255 0.429069 O\n0.902557 0.533745 0.929069 O\n0.097443 0.033745 0.570931 O\n0.216511 0.604976 0.164543 O\n0.783489 0.104976 0.335457 O\n0.783489 0.395024 0.835457 O\n0.216511 0.895024 0.664543 O\n0.046872 0.594581 0.169442 O\n0.953128 0.094581 0.330558 O\n0.953128 0.405419 0.830558 O\n0.046872 0.905419 0.669442 O\n0.086749 0.753790 0.076107 O\n0.913251 0.253790 0.423893 O\n0.913251 0.246210 0.923893 O\n0.086749 0.746210 0.576107 O\n0.399815 0.491150 0.184730 O\n0.600185 0.991150 0.315270 O\n0.600185 0.508850 0.815270 O\n0.399815 0.008850 0.684730 O\n0.398805 0.212996 0.176321 O\n0.601195 0.712996 0.323679 O\n0.601195 0.787004 0.823679 O\n0.398805 0.287004 0.676321 O\n0.557640 0.349889 0.207995 O\n0.442360 0.849889 0.292005 O\n0.442360 0.650111 0.792005 O\n0.557640 0.150111 0.707995 O\n0.467068 0.341710 0.296814 O\n0.532932 0.841710 0.203186 O\n0.532932 0.658290 0.703186 O\n0.467068 0.158290 0.796814 O\n0.500394 0.891825 0.958114 O\n0.499606 0.391825 0.541886 O\n0.499606 0.108175 0.041886 O\n0.500394 0.608175 0.458114 O\n0.150754 0.736717 0.804049 O\n0.849246 0.236717 0.695951 O\n0.849246 0.263283 0.195951 O\n0.150754 0.763283 0.304049 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Np",
"H",
"S",
"O"
],
"chemical_system": "H-K-Np-O-S",
"density": 2.8998636752212277,
"density_atomic": 0.06849177530838171,
"volume": 2219.244563535192,
"volume_molar": 8.792502067416901,
"formula_full": "K22 Np4 H18 S20 O88",
"formula_reduced": "K11Np2H9(S5O22)2",
"formula_anonymous": "A2B9C10D11E44",
"energy": -978.0385049,
"energy_per_atom": -6.434463848026316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -917.5825049,
"band_gap": 0.5550999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.6894152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.565000Z",
"spacegroup": 14
},
{
"id": "mp-532545",
"created_at": "2022-09-04T14:43:41.897206Z",
"structure_string": "K16 Zr8 Fe8 P24 O96\n1.0\n10.224763 0.000000 0.000000\n0.000000 10.230615 0.000000\n0.000000 0.016659 20.432122\nK Zr Fe P O\n16 8 8 24 96\ndirect\n0.937017 0.307804 0.712709 K\n0.937388 0.311848 0.218935 K\n0.800590 0.960340 0.348816 K\n0.800094 0.949863 0.849005 K\n0.704436 0.557159 0.605797 K\n0.698828 0.551021 0.098652 K\n0.576480 0.167907 0.467445 K\n0.562786 0.186997 0.968512 K\n0.437017 0.692196 0.287291 K\n0.437388 0.688152 0.781065 K\n0.300590 0.039660 0.651184 K\n0.300094 0.050137 0.150995 K\n0.204436 0.442841 0.394203 K\n0.198828 0.448979 0.901348 K\n0.076480 0.832093 0.532555 K\n0.062786 0.813003 0.031488 K\n0.914339 0.164318 0.043114 Zr\n0.856278 0.609273 0.428658 Zr\n0.585116 0.332917 0.293653 Zr\n0.588213 0.335381 0.792769 Zr\n0.414339 0.835682 0.956886 Zr\n0.356278 0.390727 0.571342 Zr\n0.085116 0.667083 0.706347 Zr\n0.088213 0.664619 0.207231 Zr\n0.914723 0.159021 0.542488 Fe\n0.855320 0.605135 0.927689 Fe\n0.646181 0.896689 0.677385 Fe\n0.642720 0.895631 0.177625 Fe\n0.414723 0.840979 0.457512 Fe\n0.355320 0.394865 0.072311 Fe\n0.146181 0.103311 0.322615 Fe\n0.142720 0.104369 0.822375 Fe\n0.957116 0.985250 0.686662 P\n0.956015 0.981011 0.190096 P\n0.878753 0.285219 0.387842 P\n0.879915 0.293221 0.884148 P\n0.767735 0.626899 0.267899 P\n0.768096 0.630611 0.771755 P\n0.724965 0.880080 0.522359 P\n0.732063 0.871122 0.021495 P\n0.632032 0.204697 0.633380 P\n0.620194 0.206590 0.134713 P\n0.536447 0.528798 0.436256 P\n0.543580 0.518116 0.939428 P\n0.456015 0.018989 0.809904 P\n0.457116 0.014750 0.313338 P\n0.378753 0.714781 0.612158 P\n0.379915 0.706779 0.115852 P\n0.268096 0.369389 0.228245 P\n0.267735 0.373101 0.732101 P\n0.224965 0.119920 0.477641 P\n0.232063 0.128878 0.978505 P\n0.132032 0.795303 0.366620 P\n0.120194 0.793410 0.865287 P\n0.036447 0.471202 0.563744 P\n0.043580 0.481884 0.060572 P\n0.996197 0.329654 0.574939 O\n0.996414 0.340125 0.074326 O\n0.978578 0.201075 0.351086 O\n0.981266 0.205126 0.850651 O\n0.978247 0.059722 0.621587 O\n0.976652 0.057310 0.124865 O\n0.949233 0.543010 0.512973 O\n0.957038 0.548825 0.009080 O\n0.921382 0.432026 0.384844 O\n0.921876 0.437898 0.882815 O\n0.910713 0.606434 0.748673 O\n0.911632 0.601242 0.248089 O\n0.854061 0.243365 0.458931 O\n0.853117 0.247540 0.955415 O\n0.813017 0.985721 0.709775 O\n0.811081 0.982545 0.211168 O\n0.804182 0.006793 0.511164 O\n0.808489 0.001233 0.010647 O\n0.794079 0.773727 0.478934 O\n0.799417 0.767776 0.978693 O\n0.764903 0.671410 0.340734 O\n0.764774 0.671793 0.844244 O\n0.758114 0.228726 0.594737 O\n0.750262 0.226645 0.096295 O\n0.746131 0.270966 0.350098 O\n0.749219 0.271953 0.846266 O\n0.730847 0.830541 0.593894 O\n0.733467 0.830195 0.094125 O\n0.699982 0.732271 0.728007 O\n0.700682 0.727615 0.224373 O\n0.694106 0.495267 0.260243 O\n0.693193 0.499578 0.760593 O\n0.680418 0.518057 0.459887 O\n0.688403 0.516531 0.960649 O\n0.651903 0.253891 0.704632 O\n0.648025 0.251391 0.206099 O\n0.583928 0.902105 0.498311 O\n0.590071 0.897588 0.997819 O\n0.582440 0.062701 0.632527 O\n0.576910 0.062008 0.133750 O\n0.545404 0.948774 0.261620 O\n0.542718 0.951991 0.758610 O\n0.518131 0.450826 0.371663 O\n0.523680 0.441115 0.874371 O\n0.524125 0.292214 0.600763 O\n0.517862 0.293985 0.101558 O\n0.503222 0.158622 0.324983 O\n0.502990 0.161020 0.823062 O\n0.496197 0.670346 0.425061 O\n0.496414 0.659875 0.925674 O\n0.478578 0.798925 0.648914 O\n0.481266 0.794874 0.149349 O\n0.476652 0.942690 0.875135 O\n0.478247 0.940278 0.378413 O\n0.449233 0.456990 0.487027 O\n0.457038 0.451175 0.990920 O\n0.421382 0.567974 0.615156 O\n0.421876 0.562102 0.117185 O\n0.410713 0.393566 0.251327 O\n0.411632 0.398758 0.751911 O\n0.354061 0.756635 0.541069 O\n0.353117 0.752460 0.044585 O\n0.313017 0.014279 0.290225 O\n0.311081 0.017455 0.788832 O\n0.304182 0.993207 0.488836 O\n0.308489 0.998767 0.989353 O\n0.294079 0.226273 0.521066 O\n0.299417 0.232224 0.021307 O\n0.264903 0.328590 0.659266 O\n0.264774 0.328207 0.155756 O\n0.258114 0.771274 0.405263 O\n0.250262 0.773355 0.903705 O\n0.246131 0.729034 0.649902 O\n0.249219 0.728047 0.153734 O\n0.230847 0.169459 0.406106 O\n0.233467 0.169805 0.905875 O\n0.199982 0.267729 0.271993 O\n0.200682 0.272385 0.775627 O\n0.194106 0.504733 0.739757 O\n0.193193 0.500422 0.239407 O\n0.180418 0.481943 0.540113 O\n0.188403 0.483469 0.039351 O\n0.151903 0.746109 0.295368 O\n0.148025 0.748609 0.793901 O\n0.083928 0.097895 0.501689 O\n0.090071 0.102412 0.002181 O\n0.082440 0.937299 0.367473 O\n0.076910 0.937992 0.866250 O\n0.045404 0.051226 0.738380 O\n0.042718 0.048009 0.241390 O\n0.018131 0.549174 0.628337 O\n0.023680 0.558885 0.125629 O\n0.024125 0.707786 0.399237 O\n0.017862 0.706015 0.898442 O\n0.003222 0.841378 0.675017 O\n0.002990 0.838980 0.176938 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Zr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Zr",
"density": 3.170982036066477,
"density_atomic": 0.07111727755644814,
"volume": 2137.3146613964877,
"volume_molar": 8.467901144303545,
"formula_full": "K16 Zr8 Fe8 P24 O96",
"formula_reduced": "K2ZrFe(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1187.97255019,
"energy_per_atom": -7.815608882828947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1103.97255019,
"band_gap": 2.2784,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.995855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.424000Z",
"spacegroup": 4
}
]
}