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=87",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=85",
"results": [
{
"id": "mp-849800",
"created_at": "2022-09-04T14:42:54.107551Z",
"structure_string": "H56 S8 I8 O80\n1.0\n-9.392435 9.392435 4.608295\n9.392435 -9.392435 4.608295\n9.392435 9.392435 -4.608295\nH S I O\n56 8 8 80\ndirect\n0.585557 0.734562 0.261743 H\n0.045324 0.170101 0.273568 H\n0.046251 0.170972 0.441647 H\n0.565496 0.697673 0.449682 H\n0.420101 0.646533 0.624778 H\n0.365814 0.315496 0.367824 H\n0.984562 0.222820 0.649005 H\n0.854604 0.796251 0.375280 H\n0.420972 0.479325 0.624720 H\n0.573815 0.335557 0.350995 H\n0.947673 0.997991 0.632176 H\n0.021756 0.795324 0.375222 H\n0.247991 0.115814 0.550318 H\n0.729325 0.604604 0.558353 H\n0.231218 0.855278 0.302921 H\n0.697643 0.821703 0.802921 H\n0.632668 0.168805 0.316080 H\n0.397275 0.433413 0.816080 H\n0.125510 0.199823 0.875702 H\n0.925879 0.500192 0.375702 H\n0.896533 0.771756 0.726432 H\n0.683413 0.367332 0.536137 H\n0.418805 0.602725 0.036137 H\n0.472820 0.323815 0.738257 H\n0.071703 0.768782 0.624060 H\n0.105278 0.302357 0.124060 H\n0.750192 0.874490 0.074313 H\n0.449823 0.074121 0.574313 H\n0.800177 0.675879 0.925687 H\n0.499808 0.875510 0.425687 H\n0.178297 0.981218 0.875940 H\n0.144722 0.447643 0.375940 H\n0.777180 0.426185 0.761743 H\n0.831195 0.147275 0.463863 H\n0.566587 0.382668 0.963863 H\n0.353467 0.978244 0.773568 H\n0.124490 0.550177 0.624298 H\n0.324121 0.249808 0.124298 H\n0.617332 0.581195 0.183920 H\n0.852725 0.316587 0.683920 H\n0.018782 0.894722 0.197079 H\n0.552357 0.928297 0.697079 H\n0.520675 0.145396 0.941647 H\n0.002009 0.634186 0.949682 H\n0.228244 0.954676 0.124778 H\n0.302327 0.752009 0.867824 H\n0.676185 0.414443 0.149005 H\n0.829028 0.270675 0.875280 H\n0.395396 0.953749 0.124720 H\n0.265438 0.527180 0.850995 H\n0.884186 0.434504 0.132176 H\n0.829899 0.103467 0.875222 H\n0.684504 0.052327 0.050318 H\n0.203749 0.579028 0.058353 H\n0.204676 0.579899 0.226432 H\n0.664443 0.015438 0.238257 H\n0.361907 0.431596 0.280450 S\n0.681596 0.901146 0.569688 S\n0.331457 0.111907 0.430312 S\n0.151146 0.081457 0.719550 S\n0.098854 0.668543 0.780450 S\n0.918543 0.638093 0.069688 S\n0.568404 0.848854 0.930312 S\n0.888093 0.318404 0.219550 S\n0.123915 0.358922 0.962221 I\n0.853299 0.588306 0.462221 I\n0.411694 0.873915 0.264992 I\n0.641078 0.603299 0.764992 I\n0.608922 0.146701 0.735008 I\n0.838306 0.876085 0.235008 I\n0.126085 0.391078 0.537779 I\n0.396701 0.161694 0.037779 I\n0.457040 0.596637 0.321959 O\n0.967482 0.088912 0.309083 O\n0.823906 0.839785 0.363367 O\n0.364530 0.386339 0.377408 O\n0.089785 0.226418 0.515879 O\n0.636339 0.758931 0.521809 O\n0.338912 0.529829 0.621431 O\n0.846637 0.024679 0.639598 O\n0.385081 0.207040 0.360402 O\n0.908398 0.717482 0.378569 O\n0.237122 0.114530 0.478191 O\n0.710539 0.573906 0.484121 O\n0.203205 0.417740 0.850324 O\n0.682584 0.397119 0.350324 O\n0.008931 0.987122 0.622592 O\n0.476418 0.460539 0.636633 O\n0.686242 0.912925 0.877424 O\n0.214499 0.941182 0.377424 O\n0.217378 0.787535 0.250022 O\n0.712487 0.782644 0.750022 O\n0.204851 0.216318 0.780812 O\n0.814494 0.325961 0.280812 O\n0.499271 0.553200 0.831885 O\n0.528685 0.082614 0.331885 O\n0.466318 0.185506 0.511467 O\n0.575961 0.795149 0.011467 O\n0.779829 0.658398 0.690917 O\n0.274679 0.135081 0.678041 O\n0.990674 0.602597 0.428081 O\n0.075484 0.187408 0.928081 O\n0.037535 0.287513 0.070157 O\n0.032644 0.782622 0.570157 O\n0.332614 0.500729 0.053928 O\n0.803200 0.471315 0.553928 O\n0.087075 0.964499 0.773317 O\n0.058818 0.436242 0.273317 O\n0.582260 0.432584 0.785465 O\n0.602881 0.953205 0.285465 O\n0.397403 0.825484 0.388076 O\n0.812592 0.740674 0.888076 O\n0.437408 0.009326 0.611924 O\n0.852597 0.924516 0.111924 O\n0.667740 0.317416 0.714535 O\n0.647119 0.796795 0.214535 O\n0.162925 0.785501 0.726683 O\n0.191182 0.313758 0.226683 O\n0.917386 0.249271 0.446072 O\n0.446800 0.278685 0.946072 O\n0.212465 0.462487 0.429843 O\n0.217356 0.967378 0.929843 O\n0.174516 0.562592 0.571919 O\n0.259326 0.147403 0.071919 O\n0.975321 0.614919 0.821959 O\n0.470171 0.091602 0.809083 O\n0.674039 0.954851 0.488533 O\n0.783682 0.564494 0.988533 O\n0.750729 0.196800 0.668115 O\n0.721315 0.667386 0.168115 O\n0.045149 0.533682 0.719188 O\n0.435506 0.424039 0.219188 O\n0.032622 0.962465 0.249978 O\n0.537513 0.967356 0.749978 O\n0.563758 0.837075 0.622576 O\n0.035501 0.808818 0.122576 O\n0.773582 0.289461 0.863367 O\n0.241069 0.762878 0.877408 O\n0.046795 0.332260 0.649676 O\n0.567416 0.352881 0.149676 O\n0.539461 0.176094 0.015879 O\n0.012878 0.635470 0.021809 O\n0.341602 0.032518 0.121431 O\n0.864919 0.542960 0.139598 O\n0.403363 0.725321 0.860402 O\n0.911088 0.220171 0.878569 O\n0.613661 0.991069 0.978191 O\n0.160215 0.523582 0.984121 O\n0.885470 0.363661 0.122592 O\n0.426094 0.910215 0.136633 O\n0.282518 0.661088 0.190917 O\n0.792960 0.153363 0.178041 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"H",
"S",
"I",
"O"
],
"chemical_system": "H-I-O-S",
"density": 2.6633325789832782,
"density_atomic": 0.09347316055629357,
"volume": 1626.1352359906462,
"volume_molar": 6.442641635481244,
"formula_full": "H56 S8 I8 O80",
"formula_reduced": "H7SIO10",
"formula_anonymous": "ABC7D10",
"energy": -814.5640470700001,
"energy_per_atom": -5.3589739938815795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -759.60404707,
"band_gap": 2.5417,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.416000Z",
"spacegroup": 88
},
{
"id": "mp-697317",
"created_at": "2022-09-04T14:42:16.287754Z",
"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.13858536,
"band_gap": 2.3093000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
"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-1203956",
"created_at": "2022-09-04T14:42:17.974894Z",
"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Mn",
"Sn",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-Mn-O-S-Sn",
"density": 2.0239885040995644,
"density_atomic": 0.08673188161692781,
"volume": 1752.5274116771097,
"volume_molar": 6.943399183472383,
"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
"formula_reduced": "MnSnH16C6S3O11",
"formula_anonymous": "ABC3D6E11F16",
"energy": -917.25923379,
"energy_per_atom": -6.034600222302632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -874.32323379,
"band_gap": 2.7708000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.3612534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
},
{
"id": "mp-24640",
"created_at": "2022-09-04T14:43:10.878201Z",
"structure_string": "Er8 H24 S24 O96\n1.0\n9.562877 0.000000 0.000000\n0.000000 12.102251 0.000000\n0.000000 0.000000 16.878494\nEr H S O\n8 24 24 96\ndirect\n0.835134 0.606912 0.268309 Er\n0.335134 0.393088 0.231691 Er\n0.664866 0.106912 0.731691 Er\n0.164866 0.893088 0.768309 Er\n0.164866 0.393088 0.731691 Er\n0.664866 0.606912 0.768309 Er\n0.335134 0.893088 0.268309 Er\n0.835134 0.106912 0.231691 Er\n0.103986 0.759136 0.068298 H\n0.603986 0.240864 0.431702 H\n0.396014 0.259136 0.931702 H\n0.896014 0.740864 0.568298 H\n0.896014 0.240864 0.931702 H\n0.396014 0.759136 0.568298 H\n0.603986 0.740864 0.068298 H\n0.103986 0.259136 0.431702 H\n0.884092 0.421258 0.054239 H\n0.384092 0.578742 0.445761 H\n0.615908 0.921258 0.945761 H\n0.115908 0.078742 0.554239 H\n0.115908 0.578742 0.945761 H\n0.615908 0.421258 0.554239 H\n0.384092 0.078742 0.054239 H\n0.884092 0.921258 0.445761 H\n0.619345 0.418880 0.997428 H\n0.119345 0.581120 0.502572 H\n0.880655 0.918880 0.002572 H\n0.380655 0.081120 0.497428 H\n0.380655 0.581120 0.002572 H\n0.880655 0.418880 0.497428 H\n0.119345 0.081120 0.997428 H\n0.619345 0.918880 0.502572 H\n0.171097 0.657849 0.165244 S\n0.671097 0.342151 0.334756 S\n0.328903 0.157849 0.834756 S\n0.828903 0.842151 0.665244 S\n0.828903 0.342151 0.834756 S\n0.328903 0.657849 0.665244 S\n0.671097 0.842151 0.165244 S\n0.171097 0.157849 0.334756 S\n0.094338 0.484094 0.396997 S\n0.594338 0.515906 0.103003 S\n0.405662 0.984094 0.603003 S\n0.905662 0.015906 0.896997 S\n0.905662 0.515906 0.603003 S\n0.405662 0.484094 0.896997 S\n0.594338 0.015906 0.396997 S\n0.094338 0.984094 0.103003 S\n0.986256 0.363353 0.159713 S\n0.486256 0.636647 0.340287 S\n0.513744 0.863353 0.840287 S\n0.013744 0.136647 0.659713 S\n0.013744 0.636647 0.840287 S\n0.513744 0.363353 0.659713 S\n0.486256 0.136647 0.159713 S\n0.986256 0.863353 0.340287 S\n0.134035 0.334650 0.169184 O\n0.634035 0.665350 0.330816 O\n0.365965 0.834650 0.830816 O\n0.865965 0.165350 0.669184 O\n0.865965 0.665350 0.830816 O\n0.365965 0.334650 0.669184 O\n0.634035 0.165350 0.169184 O\n0.134035 0.834650 0.330816 O\n0.035402 0.666092 0.205478 O\n0.535402 0.333908 0.294522 O\n0.464598 0.166092 0.794522 O\n0.964598 0.833908 0.705478 O\n0.964598 0.333908 0.794522 O\n0.464598 0.666092 0.705478 O\n0.535402 0.833908 0.205478 O\n0.035402 0.166092 0.294522 O\n0.941105 0.446449 0.217352 O\n0.441105 0.553551 0.282648 O\n0.558895 0.946449 0.782648 O\n0.058895 0.053551 0.717352 O\n0.058895 0.553551 0.782648 O\n0.558895 0.446449 0.717352 O\n0.441105 0.053551 0.217352 O\n0.941105 0.946449 0.282648 O\n0.769914 0.758930 0.193280 O\n0.269914 0.241070 0.306720 O\n0.730086 0.258930 0.806720 O\n0.230086 0.741070 0.693280 O\n0.230086 0.241070 0.806720 O\n0.730086 0.758930 0.693280 O\n0.269914 0.741070 0.193280 O\n0.769914 0.258930 0.306720 O\n0.698924 0.545646 0.161611 O\n0.198924 0.454354 0.338389 O\n0.801076 0.045646 0.838389 O\n0.301076 0.954354 0.661611 O\n0.301076 0.454354 0.838389 O\n0.801076 0.545646 0.661611 O\n0.198924 0.954354 0.161611 O\n0.698924 0.045646 0.338389 O\n0.144256 0.682686 0.074623 O\n0.644256 0.317314 0.425377 O\n0.355744 0.182686 0.925377 O\n0.855744 0.817314 0.574623 O\n0.855744 0.317314 0.925377 O\n0.355744 0.682686 0.574623 O\n0.644256 0.817314 0.074623 O\n0.144256 0.182686 0.425377 O\n0.987293 0.559930 0.368136 O\n0.487293 0.440070 0.131864 O\n0.512707 0.059930 0.631864 O\n0.012707 0.940070 0.868136 O\n0.012707 0.440070 0.631864 O\n0.512707 0.559930 0.868136 O\n0.487293 0.940070 0.368136 O\n0.987293 0.059930 0.131864 O\n0.981463 0.416658 0.074120 O\n0.481463 0.583342 0.425880 O\n0.518537 0.916658 0.925880 O\n0.018537 0.083342 0.574120 O\n0.018537 0.583342 0.925880 O\n0.518537 0.416658 0.574120 O\n0.481463 0.083342 0.074120 O\n0.981463 0.916658 0.425880 O\n0.229133 0.546650 0.164582 O\n0.729133 0.453350 0.335418 O\n0.270867 0.046650 0.835418 O\n0.770867 0.953350 0.664582 O\n0.770867 0.453350 0.835418 O\n0.270867 0.546650 0.664582 O\n0.729133 0.953350 0.164582 O\n0.229133 0.046650 0.335418 O\n0.894284 0.266961 0.157310 O\n0.394284 0.733039 0.342690 O\n0.605716 0.766961 0.842690 O\n0.105716 0.233039 0.657310 O\n0.105716 0.733039 0.842690 O\n0.605716 0.266961 0.657310 O\n0.394284 0.233039 0.157310 O\n0.894284 0.766961 0.342690 O\n0.032215 0.388449 0.438202 O\n0.532215 0.611551 0.061798 O\n0.467785 0.888449 0.561798 O\n0.967785 0.111551 0.938202 O\n0.967785 0.611551 0.561798 O\n0.467785 0.388449 0.938202 O\n0.532215 0.111551 0.438202 O\n0.032215 0.888449 0.061798 O\n0.683330 0.448689 0.039530 O\n0.183330 0.551311 0.460470 O\n0.816670 0.948689 0.960470 O\n0.316670 0.051311 0.539530 O\n0.316670 0.551311 0.960470 O\n0.816670 0.448689 0.539530 O\n0.183330 0.051311 0.039530 O\n0.683330 0.948689 0.460470 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Er",
"H",
"S",
"O"
],
"chemical_system": "Er-H-O-S",
"density": 3.117899951189287,
"density_atomic": 0.07781353914778821,
"volume": 1953.3875680851934,
"volume_molar": 7.739194009107314,
"formula_full": "Er8 H24 S24 O96",
"formula_reduced": "ErH3(SO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -1002.17226443,
"energy_per_atom": -6.593238581776316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -936.22026443,
"band_gap": 5.494300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.786000Z",
"spacegroup": 61
},
{
"id": "mp-1204288",
"created_at": "2022-09-04T14:39:11.273620Z",
"structure_string": "Al8 H96 C24 N24\n1.0\n6.357532 7.251089 0.000000\n-6.357532 7.251089 0.000000\n0.000000 2.393247 17.085458\nAl H C N\n8 96 24 24\ndirect\n0.695878 0.304122 0.750000 Al\n0.304122 0.695878 0.250000 Al\n0.463722 0.536278 0.750000 Al\n0.536278 0.463722 0.250000 Al\n0.778391 0.110695 0.627046 Al\n0.889305 0.221609 0.872954 Al\n0.221609 0.889305 0.372954 Al\n0.110695 0.778391 0.127045 Al\n0.319486 0.462418 0.645156 H\n0.537582 0.680514 0.854844 H\n0.680514 0.537582 0.354844 H\n0.462418 0.319486 0.145156 H\n0.253561 0.633208 0.670799 H\n0.366792 0.746439 0.829201 H\n0.746439 0.366792 0.329201 H\n0.633208 0.253561 0.170799 H\n0.208837 0.485750 0.732675 H\n0.514250 0.791163 0.767325 H\n0.791163 0.514250 0.267325 H\n0.485750 0.208837 0.232675 H\n0.936490 0.898337 0.694383 H\n0.101663 0.063510 0.805617 H\n0.063510 0.101663 0.305617 H\n0.898337 0.936490 0.194383 H\n0.841236 0.844750 0.623487 H\n0.155250 0.158764 0.876513 H\n0.158764 0.155250 0.376513 H\n0.844750 0.841236 0.123487 H\n0.756126 0.875059 0.717400 H\n0.124941 0.243874 0.782600 H\n0.243874 0.124941 0.282600 H\n0.875059 0.756126 0.217400 H\n0.779343 0.247495 0.486397 H\n0.752505 0.220657 0.013603 H\n0.220657 0.752505 0.513603 H\n0.247495 0.779343 0.986397 H\n0.701277 0.090563 0.490531 H\n0.909437 0.298723 0.009469 H\n0.298723 0.909437 0.509469 H\n0.090563 0.701277 0.990531 H\n0.885573 0.083186 0.485089 H\n0.916814 0.114427 0.014911 H\n0.114427 0.916814 0.514911 H\n0.083186 0.885573 0.985089 H\n0.436327 0.292796 0.811685 H\n0.707204 0.563673 0.688315 H\n0.563673 0.707204 0.188315 H\n0.292796 0.436327 0.311685 H\n0.557153 0.274507 0.920659 H\n0.725493 0.442847 0.579341 H\n0.442847 0.725493 0.079341 H\n0.274507 0.557153 0.420659 H\n0.558385 0.269663 0.636900 H\n0.730337 0.441615 0.863100 H\n0.441615 0.730337 0.363100 H\n0.269663 0.558385 0.136900 H\n0.413075 0.158918 0.735601 H\n0.841082 0.586925 0.764399 H\n0.586925 0.841082 0.264399 H\n0.158918 0.413075 0.235601 H\n0.807794 0.048767 0.792769 H\n0.951233 0.192206 0.707231 H\n0.192206 0.951233 0.207231 H\n0.048767 0.807794 0.292769 H\n0.573279 0.048567 0.838588 H\n0.951433 0.426721 0.661412 H\n0.426721 0.951433 0.161412 H\n0.048567 0.573279 0.338588 H\n0.338146 0.519806 0.916853 H\n0.480194 0.661854 0.583147 H\n0.661854 0.480194 0.083147 H\n0.519806 0.338146 0.416853 H\n0.391208 0.413167 0.001284 H\n0.586833 0.608792 0.498716 H\n0.608792 0.586833 0.998716 H\n0.413167 0.391208 0.501284 H\n0.302908 0.340664 0.930872 H\n0.659336 0.697092 0.569128 H\n0.697092 0.659336 0.069128 H\n0.340664 0.302908 0.430872 H\n0.415230 0.104965 0.598581 H\n0.895035 0.584770 0.901419 H\n0.584770 0.895035 0.401419 H\n0.104965 0.415230 0.098581 H\n0.360920 0.974534 0.673350 H\n0.025466 0.639080 0.826650 H\n0.639080 0.025466 0.326650 H\n0.974534 0.360920 0.173350 H\n0.533861 0.952600 0.625938 H\n0.047400 0.466139 0.874062 H\n0.466139 0.047400 0.374062 H\n0.952600 0.533861 0.125938 H\n0.751549 0.862568 0.885544 H\n0.137432 0.248451 0.614456 H\n0.248451 0.137432 0.114456 H\n0.862568 0.751549 0.385544 H\n0.600319 0.898682 0.953315 H\n0.101318 0.399681 0.546685 H\n0.399681 0.101318 0.046685 H\n0.898682 0.600319 0.453315 H\n0.759302 0.966236 0.965204 H\n0.033764 0.240698 0.534796 H\n0.240698 0.033764 0.034796 H\n0.966236 0.759302 0.465204 H\n0.380076 0.412931 0.938474 C\n0.587069 0.619924 0.561526 C\n0.619924 0.587069 0.061526 C\n0.412931 0.380076 0.438474 C\n0.449506 0.030668 0.648375 C\n0.969332 0.550494 0.851625 C\n0.550494 0.969332 0.351625 C\n0.030668 0.449506 0.148375 C\n0.691944 0.942724 0.921830 C\n0.057276 0.308056 0.578170 C\n0.308056 0.057276 0.078170 C\n0.942724 0.691944 0.421830 C\n0.295857 0.527487 0.694757 C\n0.472513 0.704143 0.805243 C\n0.704143 0.472513 0.305243 C\n0.527487 0.295857 0.194757 C\n0.832830 0.914167 0.671117 C\n0.085833 0.167170 0.828883 C\n0.167170 0.085833 0.328883 C\n0.914167 0.832830 0.171117 C\n0.787072 0.137481 0.511574 C\n0.862519 0.212928 0.988426 C\n0.212928 0.862519 0.488426 C\n0.137481 0.787072 0.011574 C\n0.509149 0.360694 0.815638 N\n0.639306 0.490851 0.684362 N\n0.490851 0.639306 0.184362 N\n0.360694 0.509149 0.315638 N\n0.518403 0.373161 0.898113 N\n0.626839 0.481597 0.601887 N\n0.481597 0.626839 0.101887 N\n0.373161 0.518403 0.398113 N\n0.600902 0.194653 0.678329 N\n0.805347 0.399098 0.821671 N\n0.399098 0.805347 0.321671 N\n0.194653 0.600902 0.178329 N\n0.498892 0.100559 0.709965 N\n0.899441 0.501108 0.790035 N\n0.501108 0.899441 0.290035 N\n0.100559 0.498892 0.209965 N\n0.756304 0.128112 0.824604 N\n0.871888 0.243696 0.675396 N\n0.243696 0.871888 0.175396 N\n0.128112 0.756304 0.324604 N\n0.642399 0.071945 0.875272 N\n0.928055 0.357601 0.624728 N\n0.357601 0.928055 0.124728 N\n0.071945 0.642399 0.375272 N\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"N"
],
"chemical_system": "Al-C-H-N",
"density": 0.9877685117365504,
"density_atomic": 0.09649285949242031,
"volume": 1575.246093851534,
"volume_molar": 6.241022176851387,
"formula_full": "Al8 H96 C24 N24",
"formula_reduced": "AlH12(CN)3",
"formula_anonymous": "AB3C3D12",
"energy": -810.48687678,
"energy_per_atom": -5.332150505131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.82287678,
"band_gap": 3.7497,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.813000Z",
"spacegroup": 15
},
{
"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-14216",
"created_at": "2022-09-04T14:46:15.980652Z",
"structure_string": "Ga32 Pb36 O84\n1.0\n13.676945 0.000000 0.000000\n0.000000 13.676945 0.000000\n0.000000 0.000000 13.676945\nGa Pb O\n32 36 84\ndirect\n0.218632 0.452912 0.106135 Ga\n0.106135 0.218632 0.452912 Ga\n0.452912 0.106135 0.218632 Ga\n0.047088 0.893865 0.718632 Ga\n0.606135 0.281368 0.547088 Ga\n0.547088 0.606135 0.281368 Ga\n0.393865 0.781368 0.952912 Ga\n0.893865 0.718632 0.047088 Ga\n0.952912 0.393865 0.781368 Ga\n0.718632 0.047088 0.893865 Ga\n0.781368 0.952912 0.393865 Ga\n0.281368 0.547088 0.606135 Ga\n0.781368 0.547088 0.893865 Ga\n0.893865 0.781368 0.547088 Ga\n0.547088 0.893865 0.781368 Ga\n0.952912 0.106135 0.281368 Ga\n0.393865 0.718632 0.452912 Ga\n0.452912 0.393865 0.718632 Ga\n0.606135 0.218632 0.047088 Ga\n0.106135 0.281368 0.952912 Ga\n0.047088 0.606135 0.218632 Ga\n0.281368 0.952912 0.106135 Ga\n0.218632 0.047088 0.606135 Ga\n0.718632 0.452912 0.393865 Ga\n0.076815 0.076815 0.076815 Ga\n0.423185 0.923185 0.576815 Ga\n0.576815 0.423185 0.923185 Ga\n0.923185 0.576815 0.423185 Ga\n0.923185 0.923185 0.923185 Ga\n0.576815 0.076815 0.423185 Ga\n0.423185 0.576815 0.076815 Ga\n0.076815 0.423185 0.576815 Ga\n0.261304 0.959240 0.377384 Pb\n0.377384 0.261304 0.959240 Pb\n0.959240 0.377384 0.261304 Pb\n0.540760 0.622616 0.761304 Pb\n0.877384 0.238696 0.040760 Pb\n0.040760 0.877384 0.238696 Pb\n0.122616 0.738696 0.459240 Pb\n0.622616 0.761304 0.540760 Pb\n0.459240 0.122616 0.738696 Pb\n0.761304 0.540760 0.622616 Pb\n0.738696 0.459240 0.122616 Pb\n0.238696 0.040760 0.877384 Pb\n0.738696 0.040760 0.622616 Pb\n0.622616 0.738696 0.040760 Pb\n0.040760 0.622616 0.738696 Pb\n0.459240 0.377384 0.238696 Pb\n0.122616 0.761304 0.959240 Pb\n0.959240 0.122616 0.761304 Pb\n0.877384 0.261304 0.540760 Pb\n0.377384 0.238696 0.459240 Pb\n0.540760 0.877384 0.261304 Pb\n0.238696 0.459240 0.377384 Pb\n0.261304 0.540760 0.877384 Pb\n0.761304 0.959240 0.122616 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.000000 0.000000 Pb\n0.225720 0.225720 0.225720 Pb\n0.274280 0.774280 0.725720 Pb\n0.725720 0.274280 0.774280 Pb\n0.774280 0.725720 0.274280 Pb\n0.774280 0.774280 0.774280 Pb\n0.725720 0.225720 0.274280 Pb\n0.274280 0.725720 0.225720 Pb\n0.225720 0.274280 0.725720 Pb\n0.056959 0.050889 0.210430 O\n0.210430 0.056959 0.050889 O\n0.050889 0.210430 0.056959 O\n0.449111 0.789570 0.556959 O\n0.710430 0.443041 0.949111 O\n0.949111 0.710430 0.443041 O\n0.289570 0.943041 0.550889 O\n0.789570 0.556959 0.449111 O\n0.550889 0.289570 0.943041 O\n0.556959 0.449111 0.789570 O\n0.943041 0.550889 0.289570 O\n0.443041 0.949111 0.710430 O\n0.943041 0.949111 0.789570 O\n0.789570 0.943041 0.949111 O\n0.949111 0.789570 0.943041 O\n0.550889 0.210430 0.443041 O\n0.289570 0.556959 0.050889 O\n0.050889 0.289570 0.556959 O\n0.710430 0.056959 0.449111 O\n0.210430 0.443041 0.550889 O\n0.449111 0.710430 0.056959 O\n0.443041 0.550889 0.210430 O\n0.056959 0.449111 0.710430 O\n0.556959 0.050889 0.289570 O\n0.707383 0.625821 0.812293 O\n0.812293 0.707383 0.625821 O\n0.625821 0.812293 0.707383 O\n0.874179 0.187707 0.207383 O\n0.312293 0.792617 0.374179 O\n0.374179 0.312293 0.792617 O\n0.687707 0.292617 0.125821 O\n0.187707 0.207383 0.874179 O\n0.125821 0.687707 0.292617 O\n0.207383 0.874179 0.187707 O\n0.292617 0.125821 0.687707 O\n0.792617 0.374179 0.312293 O\n0.292617 0.374179 0.187707 O\n0.187707 0.292617 0.374179 O\n0.374179 0.187707 0.292617 O\n0.125821 0.812293 0.792617 O\n0.687707 0.207383 0.625821 O\n0.625821 0.687707 0.207383 O\n0.312293 0.707383 0.874179 O\n0.812293 0.792617 0.125821 O\n0.874179 0.312293 0.707383 O\n0.792617 0.125821 0.812293 O\n0.707383 0.874179 0.312293 O\n0.207383 0.625821 0.687707 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.394608 0.508657 0.671794 O\n0.671794 0.394608 0.508657 O\n0.508657 0.671794 0.394608 O\n0.991343 0.328206 0.894608 O\n0.171794 0.105392 0.491343 O\n0.491343 0.171794 0.105392 O\n0.828206 0.605392 0.008657 O\n0.328206 0.894608 0.991343 O\n0.008657 0.828206 0.605392 O\n0.894608 0.991343 0.328206 O\n0.605392 0.008657 0.828206 O\n0.105392 0.491343 0.171794 O\n0.605392 0.491343 0.328206 O\n0.328206 0.605392 0.491343 O\n0.491343 0.328206 0.605392 O\n0.008657 0.671794 0.105392 O\n0.828206 0.894608 0.508657 O\n0.508657 0.828206 0.894608 O\n0.171794 0.394608 0.991343 O\n0.671794 0.105392 0.008657 O\n0.991343 0.171794 0.394608 O\n0.105392 0.008657 0.671794 O\n0.394608 0.991343 0.171794 O\n0.894608 0.508657 0.828206 O\n0.391689 0.391689 0.391689 O\n0.108311 0.608311 0.891689 O\n0.891689 0.108311 0.608311 O\n0.608311 0.891689 0.108311 O\n0.608311 0.608311 0.608311 O\n0.891689 0.391689 0.108311 O\n0.108311 0.891689 0.391689 O\n0.391689 0.108311 0.891689 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ga",
"Pb",
"O"
],
"chemical_system": "Ga-O-Pb",
"density": 7.161863124720328,
"density_atomic": 0.059412289220475166,
"volume": 2558.3932549028336,
"volume_molar": 10.136187039775937,
"formula_full": "Ga32 Pb36 O84",
"formula_reduced": "Ga8(Pb3O7)3",
"formula_anonymous": "A8B9C21",
"energy": -936.5148255,
"energy_per_atom": -6.161281746710526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -878.8068255000001,
"band_gap": 2.6293,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.854000Z",
"spacegroup": 205
},
{
"id": "mp-28709",
"created_at": "2022-09-04T14:42:20.081831Z",
"structure_string": "C120 S32\n1.0\n11.197050 11.096179 0.000000\n-11.197050 11.096179 0.000000\n0.000000 4.009899 10.445441\nC S\n120 32\ndirect\n0.747133 0.425144 0.645848 C\n0.574856 0.252867 0.854152 C\n0.252867 0.574856 0.354152 C\n0.425144 0.747133 0.145848 C\n0.822226 0.435323 0.695593 C\n0.564677 0.177774 0.804407 C\n0.177774 0.564677 0.304407 C\n0.435323 0.822226 0.195593 C\n0.793184 0.406256 0.834396 C\n0.593744 0.206816 0.665604 C\n0.206816 0.593744 0.165604 C\n0.406256 0.793184 0.334396 C\n0.700139 0.378195 0.870596 C\n0.621805 0.299861 0.629404 C\n0.299861 0.621805 0.129404 C\n0.378195 0.700139 0.370596 C\n0.671621 0.389843 0.754028 C\n0.610157 0.328379 0.745972 C\n0.328379 0.610157 0.245972 C\n0.389843 0.671621 0.254028 C\n0.963450 0.370534 0.703204 C\n0.629466 0.036550 0.796796 C\n0.036550 0.629466 0.296796 C\n0.370534 0.963450 0.203204 C\n0.905765 0.417798 0.631177 C\n0.582202 0.094235 0.868823 C\n0.094235 0.582202 0.368823 C\n0.417798 0.905765 0.131177 C\n0.917374 0.389376 0.514608 C\n0.610624 0.082626 0.985392 C\n0.082626 0.610624 0.485392 C\n0.389376 0.917374 0.014608 C\n0.982267 0.324477 0.514635 C\n0.675523 0.017733 0.985365 C\n0.017733 0.675523 0.485365 C\n0.324477 0.982267 0.014635 C\n0.010746 0.312837 0.631168 C\n0.687163 0.989254 0.868832 C\n0.989254 0.687163 0.368832 C\n0.312837 0.010746 0.131168 C\n0.935470 0.342543 0.836909 C\n0.657457 0.064530 0.663091 C\n0.064530 0.657457 0.163091 C\n0.342543 0.935470 0.336909 C\n0.953758 0.255827 0.903827 C\n0.744173 0.046242 0.596173 C\n0.046242 0.744173 0.096173 C\n0.255827 0.953758 0.403827 C\n0.878332 0.220501 0.012093 C\n0.779499 0.121668 0.487907 C\n0.121668 0.779499 0.987907 C\n0.220501 0.878332 0.512093 C\n0.813432 0.285374 0.012024 C\n0.714626 0.186568 0.487976 C\n0.186568 0.714626 0.987976 C\n0.285374 0.813432 0.512024 C\n0.848759 0.360754 0.903749 C\n0.639246 0.151241 0.596251 C\n0.151241 0.639246 0.096251 C\n0.360754 0.848759 0.403749 C\n0.999252 0.200282 0.834412 C\n0.799718 0.000748 0.665588 C\n0.000748 0.799718 0.165588 C\n0.200282 0.999252 0.334412 C\n0.028304 0.229301 0.695557 C\n0.770699 0.971696 0.804443 C\n0.971696 0.770699 0.304443 C\n0.229301 0.028304 0.195557 C\n0.018127 0.154183 0.645830 C\n0.845817 0.981873 0.854170 C\n0.981873 0.845817 0.354170 C\n0.154183 0.018127 0.145830 C\n0.982777 0.078707 0.754031 C\n0.921293 0.017223 0.745969 C\n0.017223 0.921293 0.245969 C\n0.078707 0.982777 0.254031 C\n0.971099 0.107255 0.870543 C\n0.892745 0.028901 0.629457 C\n0.028901 0.892745 0.129457 C\n0.107255 0.971099 0.370543 C\n0.898431 0.073214 0.974760 C\n0.926786 0.101569 0.525240 C\n0.101569 0.926786 0.025240 C\n0.073214 0.898431 0.474760 C\n0.990627 0.165405 0.533636 C\n0.834595 0.009373 0.966364 C\n0.009373 0.834595 0.466364 C\n0.165405 0.990627 0.033636 C\n0.972365 0.252130 0.466843 C\n0.747870 0.027635 0.033157 C\n0.027635 0.747870 0.533157 C\n0.252130 0.972365 0.966843 C\n0.897268 0.241908 0.417038 C\n0.758092 0.102732 0.082962 C\n0.102732 0.758092 0.582962 C\n0.241908 0.897268 0.917038 C\n0.869138 0.148848 0.453098 C\n0.851152 0.130862 0.046902 C\n0.130862 0.851152 0.546902 C\n0.148848 0.869138 0.953098 C\n0.741722 0.276209 0.453141 C\n0.723791 0.258278 0.046859 C\n0.258278 0.723791 0.546859 C\n0.276209 0.741722 0.953141 C\n0.834783 0.304385 0.417002 C\n0.695615 0.165217 0.082998 C\n0.165217 0.695615 0.582998 C\n0.304385 0.834783 0.917002 C\n0.845036 0.379523 0.466731 C\n0.620477 0.154964 0.033269 C\n0.154964 0.620477 0.533269 C\n0.379523 0.845036 0.966731 C\n0.758306 0.397721 0.533629 C\n0.602279 0.241694 0.966371 C\n0.241694 0.602279 0.466371 C\n0.397721 0.758306 0.033629 C\n0.666084 0.305570 0.974808 C\n0.694430 0.333916 0.525192 C\n0.333916 0.694430 0.025192 C\n0.305570 0.666084 0.474808 C\n0.730822 0.878736 0.370140 S\n0.121264 0.269178 0.129860 S\n0.269178 0.121264 0.629860 S\n0.878736 0.730822 0.870140 S\n0.724537 0.778630 0.283647 S\n0.221370 0.275463 0.216353 S\n0.275463 0.221370 0.716353 S\n0.778630 0.724537 0.783647 S\n0.726344 0.659978 0.413002 S\n0.340022 0.273656 0.086998 S\n0.273656 0.340022 0.586998 S\n0.659978 0.726344 0.913002 S\n0.599059 0.606401 0.499123 S\n0.393599 0.400941 0.000877 S\n0.400941 0.393599 0.500877 S\n0.606401 0.599059 0.999123 S\n0.557668 0.635696 0.673042 S\n0.364304 0.442332 0.826958 S\n0.442332 0.364304 0.326958 S\n0.635696 0.557668 0.173042 S\n0.482385 0.742004 0.653713 S\n0.257996 0.517615 0.846287 S\n0.517615 0.257996 0.346287 S\n0.742004 0.482385 0.153713 S\n0.558659 0.855881 0.626417 S\n0.144119 0.441341 0.873583 S\n0.441341 0.144119 0.373583 S\n0.855881 0.558659 0.126417 S\n0.605497 0.915256 0.433296 S\n0.084744 0.394503 0.066704 S\n0.394503 0.084744 0.566704 S\n0.915256 0.605497 0.933296 S\n",
"nsites": 152,
"nelements": 2,
"elements": [
"C",
"S"
],
"chemical_system": "C-S",
"density": 1.5785141298773595,
"density_atomic": 0.058561169382727075,
"volume": 2595.5765843165213,
"volume_molar": 10.28350496323296,
"formula_full": "C120 S32",
"formula_reduced": "C15S4",
"formula_anonymous": "A4B15",
"energy": -1210.36561314,
"energy_per_atom": -7.962931665394737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1194.26961314,
"band_gap": 1.5195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0263183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.941000Z",
"spacegroup": 15
},
{
"id": "mp-24656",
"created_at": "2022-09-04T14:39:28.012565Z",
"structure_string": "Y8 H24 S24 O96\n1.0\n9.622959 0.000000 0.000000\n0.000000 12.176672 0.000000\n0.000000 0.000000 17.016445\nY H S O\n8 24 24 96\ndirect\n0.832877 0.606489 0.269030 Y\n0.332877 0.393511 0.230970 Y\n0.667123 0.106489 0.730970 Y\n0.167123 0.893511 0.769030 Y\n0.167123 0.393511 0.730970 Y\n0.667123 0.606489 0.769030 Y\n0.332877 0.893511 0.269030 Y\n0.832877 0.106489 0.230970 Y\n0.100819 0.759987 0.070495 H\n0.600819 0.240013 0.429505 H\n0.399181 0.259987 0.929505 H\n0.899181 0.740013 0.570495 H\n0.899181 0.240013 0.929505 H\n0.399181 0.759987 0.570495 H\n0.600819 0.740013 0.070495 H\n0.100819 0.259987 0.429505 H\n0.618041 0.420283 0.997293 H\n0.118041 0.579717 0.502707 H\n0.881959 0.920283 0.002707 H\n0.381959 0.079717 0.497293 H\n0.381959 0.579717 0.002707 H\n0.881959 0.420283 0.497293 H\n0.118041 0.079717 0.997293 H\n0.618041 0.920283 0.502707 H\n0.878478 0.421596 0.055799 H\n0.378478 0.578404 0.444201 H\n0.621522 0.921596 0.944201 H\n0.121522 0.078404 0.555799 H\n0.121522 0.578404 0.944201 H\n0.621522 0.421596 0.555799 H\n0.378478 0.078404 0.055799 H\n0.878478 0.921596 0.444201 H\n0.169560 0.658387 0.165858 S\n0.669560 0.341613 0.334142 S\n0.330440 0.158387 0.834142 S\n0.830440 0.841613 0.665858 S\n0.830440 0.341613 0.834142 S\n0.330440 0.658387 0.665858 S\n0.669560 0.841613 0.165858 S\n0.169560 0.158387 0.334142 S\n0.092775 0.483788 0.397636 S\n0.592775 0.516212 0.102364 S\n0.407225 0.983788 0.602364 S\n0.907225 0.016212 0.897636 S\n0.907225 0.516212 0.602364 S\n0.407225 0.483788 0.897636 S\n0.592775 0.016212 0.397636 S\n0.092775 0.983788 0.102364 S\n0.982948 0.363615 0.159266 S\n0.482948 0.636385 0.340734 S\n0.517052 0.863615 0.840734 S\n0.017052 0.136385 0.659266 S\n0.017052 0.636385 0.840734 S\n0.517052 0.363615 0.659266 S\n0.482948 0.136385 0.159266 S\n0.982948 0.863615 0.340734 S\n0.035661 0.666323 0.206731 O\n0.535661 0.333677 0.293269 O\n0.464339 0.166323 0.793269 O\n0.964339 0.833677 0.706731 O\n0.964339 0.333677 0.793269 O\n0.464339 0.666323 0.706731 O\n0.535661 0.833677 0.206731 O\n0.035661 0.166323 0.293269 O\n0.768739 0.759668 0.193825 O\n0.268739 0.240332 0.306175 O\n0.731261 0.259668 0.806175 O\n0.231261 0.740332 0.693825 O\n0.231261 0.240332 0.806175 O\n0.731261 0.759668 0.693825 O\n0.268739 0.740332 0.193825 O\n0.768739 0.259668 0.306175 O\n0.141543 0.684174 0.076333 O\n0.641543 0.315826 0.423667 O\n0.358457 0.184174 0.923667 O\n0.858457 0.815826 0.576333 O\n0.858457 0.315826 0.923667 O\n0.358457 0.684174 0.576333 O\n0.641543 0.815826 0.076333 O\n0.141543 0.184174 0.423667 O\n0.226872 0.547697 0.164077 O\n0.726872 0.452303 0.335923 O\n0.273128 0.047697 0.835923 O\n0.773128 0.952303 0.664077 O\n0.773128 0.452303 0.835923 O\n0.273128 0.547697 0.664077 O\n0.726872 0.952303 0.164077 O\n0.226872 0.047697 0.335923 O\n0.696520 0.545953 0.160534 O\n0.196520 0.454047 0.339466 O\n0.803480 0.045953 0.839466 O\n0.303480 0.954047 0.660534 O\n0.303480 0.454047 0.839466 O\n0.803480 0.545953 0.660534 O\n0.196520 0.954047 0.160534 O\n0.696520 0.045953 0.339466 O\n0.986988 0.559994 0.369395 O\n0.486988 0.440006 0.130605 O\n0.513012 0.059994 0.630605 O\n0.013012 0.940006 0.869395 O\n0.013012 0.440006 0.630605 O\n0.513012 0.559994 0.869395 O\n0.486988 0.940006 0.369395 O\n0.986988 0.059994 0.130605 O\n0.030170 0.388604 0.438033 O\n0.530170 0.611396 0.061967 O\n0.469830 0.888604 0.561967 O\n0.969830 0.111396 0.938033 O\n0.969830 0.611396 0.561967 O\n0.469830 0.388604 0.938033 O\n0.530170 0.111396 0.438033 O\n0.030170 0.888604 0.061967 O\n0.681613 0.450411 0.038951 O\n0.181613 0.549589 0.461049 O\n0.818387 0.950411 0.961049 O\n0.318387 0.049589 0.538951 O\n0.318387 0.549589 0.961049 O\n0.818387 0.450411 0.538951 O\n0.181613 0.049589 0.038951 O\n0.681613 0.950411 0.461049 O\n0.130099 0.335319 0.167542 O\n0.630099 0.664681 0.332458 O\n0.369901 0.835319 0.832458 O\n0.869901 0.164681 0.667542 O\n0.869901 0.664681 0.832458 O\n0.369901 0.335319 0.667542 O\n0.630099 0.164681 0.167542 O\n0.130099 0.835319 0.332458 O\n0.939109 0.445342 0.217379 O\n0.439109 0.554658 0.282621 O\n0.560891 0.945342 0.782621 O\n0.060891 0.054658 0.717379 O\n0.060891 0.554658 0.782621 O\n0.560891 0.445342 0.717379 O\n0.439109 0.054658 0.217379 O\n0.939109 0.945342 0.282621 O\n0.975751 0.417703 0.074839 O\n0.475751 0.582297 0.425161 O\n0.524249 0.917703 0.925161 O\n0.024249 0.082297 0.574839 O\n0.024249 0.582297 0.925161 O\n0.524249 0.417703 0.574839 O\n0.475751 0.082297 0.074839 O\n0.975751 0.917703 0.425161 O\n0.891787 0.267620 0.156778 O\n0.391787 0.732380 0.343222 O\n0.608213 0.767620 0.843222 O\n0.108213 0.232380 0.656778 O\n0.108213 0.732380 0.843222 O\n0.608213 0.267620 0.656778 O\n0.391787 0.232380 0.156778 O\n0.891787 0.767620 0.343222 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Y",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Y",
"density": 2.532508064372182,
"density_atomic": 0.07623203449458474,
"volume": 1993.9124150070738,
"volume_molar": 7.899750806765878,
"formula_full": "Y8 H24 S24 O96",
"formula_reduced": "YH3(SO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -1016.73250407,
"energy_per_atom": -6.689029632039474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -950.78050407,
"band_gap": 5.288,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.25e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.036000Z",
"spacegroup": 61
},
{
"id": "mp-1200737",
"created_at": "2022-09-04T14:48:13.818108Z",
"structure_string": "Cr4 C128 O20\n1.0\n16.269150 0.000000 0.000000\n0.000000 9.246097 0.000000\n0.000000 8.538475 17.531859\nCr C O\n4 128 20\ndirect\n0.478855 0.850789 0.504804 Cr\n0.021145 0.850789 0.004804 Cr\n0.521145 0.149211 0.495196 Cr\n0.978855 0.149211 0.995196 Cr\n0.370318 0.902827 0.695427 C\n0.129682 0.902827 0.195427 C\n0.629682 0.097173 0.304573 C\n0.870318 0.097173 0.804573 C\n0.389102 0.774298 0.766125 C\n0.110898 0.774298 0.266125 C\n0.610898 0.225702 0.233875 C\n0.889102 0.225702 0.733875 C\n0.457820 0.672709 0.785622 C\n0.042180 0.672709 0.285622 C\n0.542180 0.327291 0.214378 C\n0.957820 0.327291 0.714378 C\n0.468067 0.556980 0.851267 C\n0.031933 0.556980 0.351267 C\n0.531933 0.443020 0.148733 C\n0.968067 0.443020 0.648733 C\n0.414827 0.528175 0.907533 C\n0.085173 0.528175 0.407533 C\n0.585173 0.471825 0.092467 C\n0.914827 0.471825 0.592467 C\n0.347943 0.602056 0.903624 C\n0.152057 0.602056 0.403624 C\n0.652057 0.397944 0.096376 C\n0.847943 0.397944 0.596376 C\n0.327842 0.733666 0.833436 C\n0.172158 0.733666 0.333436 C\n0.672158 0.266334 0.166564 C\n0.827842 0.266334 0.666564 C\n0.260875 0.832287 0.814052 C\n0.239125 0.832287 0.314052 C\n0.739125 0.167713 0.185948 C\n0.760875 0.167713 0.685948 C\n0.236785 0.958143 0.747774 C\n0.263215 0.958143 0.247774 C\n0.763215 0.041857 0.252226 C\n0.736785 0.041857 0.752226 C\n0.165232 0.054042 0.730995 C\n0.334768 0.054042 0.230995 C\n0.834768 0.945958 0.269005 C\n0.665232 0.945958 0.769005 C\n0.154401 0.162645 0.663561 C\n0.345599 0.162645 0.163561 C\n0.845599 0.837355 0.336439 C\n0.654401 0.837355 0.836439 C\n0.207687 0.200301 0.606624 C\n0.292313 0.200301 0.106624 C\n0.792313 0.799699 0.393376 C\n0.707687 0.799699 0.893376 C\n0.274443 0.124601 0.612427 C\n0.225557 0.124601 0.112427 C\n0.725557 0.875399 0.387573 C\n0.774443 0.875399 0.887573 C\n0.299130 0.997755 0.681634 C\n0.200870 0.997755 0.181634 C\n0.700870 0.002245 0.318366 C\n0.799130 0.002245 0.818366 C\n0.287419 0.189105 0.383628 C\n0.212581 0.189105 0.883628 C\n0.712581 0.810895 0.616372 C\n0.787419 0.810895 0.116372 C\n0.294204 0.340665 0.320482 C\n0.205796 0.340665 0.820482 C\n0.705796 0.659335 0.679518 C\n0.794204 0.659335 0.179518 C\n0.361960 0.443825 0.297777 C\n0.138040 0.443825 0.797777 C\n0.638040 0.556175 0.702223 C\n0.861960 0.556175 0.202223 C\n0.363849 0.577378 0.238368 C\n0.136151 0.577378 0.738368 C\n0.636151 0.422622 0.761632 C\n0.863849 0.422622 0.261632 C\n0.298690 0.622900 0.192532 C\n0.201310 0.622900 0.692532 C\n0.701310 0.377100 0.807468 C\n0.798690 0.377100 0.307468 C\n0.229743 0.553184 0.200215 C\n0.270257 0.553184 0.700215 C\n0.770257 0.446816 0.799785 C\n0.729743 0.446816 0.299785 C\n0.219871 0.404451 0.265402 C\n0.280129 0.404451 0.765402 C\n0.780129 0.595549 0.734598 C\n0.719871 0.595549 0.234598 C\n0.152653 0.305993 0.288881 C\n0.347347 0.305993 0.788881 C\n0.847347 0.694007 0.711119 C\n0.652653 0.694007 0.211119 C\n0.137621 0.163568 0.351271 C\n0.362379 0.163568 0.851271 C\n0.862379 0.836432 0.648729 C\n0.637621 0.836432 0.148729 C\n0.064280 0.071414 0.373928 C\n0.435720 0.071414 0.873928 C\n0.935720 0.928586 0.626072 C\n0.564280 0.928586 0.126072 C\n0.068243 0.944567 0.436390 C\n0.431757 0.944567 0.936390 C\n0.931757 0.055433 0.563610 C\n0.568243 0.055433 0.063610 C\n0.131375 0.878089 0.483247 C\n0.368625 0.878089 0.983247 C\n0.868625 0.121911 0.516753 C\n0.631375 0.121911 0.016753 C\n0.199214 0.953623 0.466873 C\n0.300786 0.953623 0.966873 C\n0.800786 0.046377 0.533127 C\n0.699214 0.046377 0.033127 C\n0.214367 0.098714 0.402960 C\n0.285633 0.098714 0.902960 C\n0.785633 0.901286 0.597040 C\n0.714367 0.901286 0.097040 C\n0.496474 0.459982 0.606425 C\n0.003526 0.459982 0.106425 C\n0.503526 0.540018 0.393575 C\n0.996474 0.540018 0.893575 C\n0.468154 0.600538 0.436133 C\n0.031846 0.600538 0.936133 C\n0.531846 0.399462 0.563867 C\n0.968154 0.399462 0.063867 C\n0.424696 0.935384 0.627690 C\n0.075304 0.935384 0.127690 C\n0.575304 0.064616 0.372310 C\n0.924696 0.064616 0.872310 C\n0.362770 0.118017 0.429851 C\n0.137230 0.118017 0.929851 C\n0.637230 0.881983 0.570149 C\n0.862770 0.881983 0.070149 C\n0.445301 0.630025 0.488620 O\n0.054699 0.630025 0.988620 O\n0.554699 0.369975 0.511380 O\n0.945301 0.369975 0.011380 O\n0.427476 0.826028 0.604780 O\n0.072524 0.826028 0.104780 O\n0.572524 0.173972 0.395220 O\n0.927476 0.173972 0.895220 O\n0.375145 0.967487 0.451531 O\n0.124855 0.967487 0.951531 O\n0.624855 0.032513 0.548469 O\n0.875145 0.032513 0.048469 O\n0.461730 0.070744 0.596843 O\n0.038270 0.070744 0.096843 O\n0.538270 0.929256 0.403157 O\n0.961730 0.929256 0.903157 O\n0.410784 0.212180 0.442944 O\n0.089216 0.212180 0.942944 O\n0.589216 0.787820 0.557056 O\n0.910784 0.787820 0.057056 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Cr",
"C",
"O"
],
"chemical_system": "C-Cr-O",
"density": 1.300438434072766,
"density_atomic": 0.05763579794367206,
"volume": 2637.249858994767,
"volume_molar": 10.448611756681998,
"formula_full": "Cr4 C128 O20",
"formula_reduced": "CrC32O5",
"formula_anonymous": "AB5C32",
"energy": -1192.0856276000002,
"energy_per_atom": -7.84266860263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1170.3496276,
"band_gap": 0.4590999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.4012586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:02.561000Z",
"spacegroup": 14
},
{
"id": "mp-1180754",
"created_at": "2022-09-04T14:42:19.690702Z",
"structure_string": "Na12 Sr16 Cr20 F104\n1.0\n7.518051 0.001429 1.027876\n3.729250 10.159763 0.746891\n0.007584 -0.002352 28.079017\nNa Sr Cr F\n12 16 20 104\ndirect\n0.889465 0.373718 0.373746 Na\n0.995848 0.752110 0.750779 Na\n0.248064 0.505239 0.501995 Na\n0.129609 0.127272 0.126651 Na\n0.121449 0.627157 0.626116 Na\n0.869165 0.871400 0.873584 Na\n0.499330 0.749893 0.749487 Na\n0.755825 0.993390 0.996752 Na\n0.496838 0.249451 0.250996 Na\n0.250884 0.002225 0.003231 Na\n0.755367 0.497428 0.498507 Na\n0.007006 0.249929 0.250009 Na\n0.983565 0.364614 0.746339 Sr\n0.014413 0.636035 0.253827 Sr\n0.401771 0.862116 0.245840 Sr\n0.578726 0.239543 0.593189 Sr\n0.597294 0.136645 0.752964 Sr\n0.294628 0.473184 0.849723 Sr\n0.683463 0.634193 0.993885 Sr\n0.121597 0.025270 0.650262 Sr\n0.186306 0.134993 0.493484 Sr\n0.813492 0.866717 0.506339 Sr\n0.703152 0.526276 0.150547 Sr\n0.090023 0.739004 0.093235 Sr\n0.914277 0.257366 0.906556 Sr\n0.880439 0.974345 0.349752 Sr\n0.313351 0.365314 0.006376 Sr\n0.419338 0.761653 0.406574 Sr\n0.401788 0.467477 0.720309 Cr\n0.636809 0.612497 0.612926 Cr\n0.597302 0.532186 0.279776 Cr\n0.070436 0.330583 0.600999 Cr\n0.129307 0.699379 0.965653 Cr\n0.710114 0.912946 0.656968 Cr\n0.706906 0.199534 0.465652 Cr\n0.638636 0.112311 0.112437 Cr\n0.504729 0.166587 0.898923 Cr\n0.497949 0.831897 0.100220 Cr\n0.868537 0.301837 0.034786 Cr\n0.219479 0.412701 0.156779 Cr\n0.360673 0.887298 0.887108 Cr\n0.365202 0.387633 0.386985 Cr\n0.905500 0.967414 0.220611 Cr\n0.777519 0.587087 0.843133 Cr\n0.929998 0.667882 0.399899 Cr\n0.290984 0.087718 0.342760 Cr\n0.092870 0.031980 0.779365 Cr\n0.296444 0.801935 0.534236 Cr\n0.674804 0.393704 0.232179 F\n0.396970 0.526970 0.417680 F\n0.939038 0.139800 0.731604 F\n0.758710 0.728622 0.107737 F\n0.984601 0.421651 0.834151 F\n0.972123 0.668981 0.840629 F\n0.236078 0.925538 0.090472 F\n0.855539 0.462228 0.297153 F\n0.308766 0.359344 0.768182 F\n0.530673 0.111121 0.487963 F\n0.393114 0.737752 0.597425 F\n0.220799 0.765454 0.902129 F\n0.771340 0.548013 0.910985 F\n0.766359 0.073109 0.908647 F\n0.267486 0.049625 0.410654 F\n0.022976 0.331782 0.160289 F\n0.721318 0.882558 0.242162 F\n0.419571 0.239346 0.151074 F\n0.122208 0.508767 0.368780 F\n0.094864 0.771541 0.392409 F\n0.722418 0.823776 0.422578 F\n0.249419 0.423276 0.591602 F\n0.024359 0.624126 0.021575 F\n0.324347 0.604889 0.768430 F\n0.562136 0.225898 0.833633 F\n0.348755 0.613821 0.258510 F\n0.242794 0.268365 0.891583 F\n0.024973 0.368424 0.534880 F\n0.841928 0.972824 0.082061 F\n0.395829 0.501601 0.158108 F\n0.520752 0.163149 0.055735 F\n0.227091 0.451905 0.088923 F\n0.168680 0.539248 0.932373 F\n0.317617 0.259724 0.347469 F\n0.155888 0.026501 0.916712 F\n0.125428 0.215579 0.050663 F\n0.474200 0.889191 0.513301 F\n0.144434 0.540977 0.702862 F\n0.760287 0.662143 0.555897 F\n0.751208 0.575232 0.409632 F\n0.017858 0.171422 0.338802 F\n0.609796 0.264143 0.402487 F\n0.795430 0.610110 0.772361 F\n0.203238 0.389825 0.227448 F\n0.681588 0.741443 0.652368 F\n0.896882 0.282103 0.448878 F\n0.732255 0.952530 0.589079 F\n0.827307 0.463535 0.067309 F\n0.498112 0.991824 0.130526 F\n0.744390 0.077733 0.666058 F\n0.878119 0.490699 0.631518 F\n0.979964 0.626776 0.465629 F\n0.106004 0.719173 0.550705 F\n0.170831 0.877823 0.478473 F\n0.978395 0.375991 0.979173 F\n0.504892 0.005695 0.868728 F\n0.601103 0.473970 0.582909 F\n0.251123 0.916608 0.825048 F\n0.522446 0.677701 0.322289 F\n0.144277 0.962775 0.567149 F\n0.890626 0.958891 0.796677 F\n0.574746 0.758636 0.848131 F\n0.554426 0.347905 0.504854 F\n0.557262 0.999752 0.342004 F\n0.372421 0.611070 0.987174 F\n0.749139 0.083751 0.174527 F\n0.058337 0.861388 0.268966 F\n0.098534 0.846960 0.004652 F\n0.446822 0.652934 0.495153 F\n0.904725 0.227773 0.608248 F\n0.279070 0.174444 0.579334 F\n0.871201 0.783818 0.950242 F\n0.013809 0.578640 0.165810 F\n0.833860 0.125355 0.521373 F\n0.473624 0.322106 0.677799 F\n0.983194 0.829099 0.660154 F\n0.325477 0.106227 0.271963 F\n0.256229 0.922900 0.334116 F\n0.900294 0.153963 0.995700 F\n0.437578 0.771315 0.165129 F\n0.026157 0.822431 0.178179 F\n0.120925 0.271006 0.666323 F\n0.776711 0.235497 0.097990 F\n0.877331 0.728136 0.334879 F\n0.649364 0.387446 0.741922 F\n0.572246 0.870624 0.034162 F\n0.533542 0.323692 0.920404 F\n0.510034 0.415369 0.325061 F\n0.109448 0.038973 0.203029 F\n0.624091 0.390476 0.013817 F\n0.280317 0.113123 0.757496 F\n0.242467 0.335258 0.443499 F\n0.474422 0.838480 0.944512 F\n0.430662 0.130113 0.965200 F\n0.443756 0.001952 0.658358 F\n0.974160 0.177534 0.821665 F\n0.795753 0.105426 0.268377 F\n0.597796 0.501709 0.841359 F\n0.678916 0.892029 0.727685 F\n0.467550 0.676358 0.077936 F\n0.488393 0.583481 0.674273 F\n0.691084 0.638293 0.231324 F\n0.202638 0.892940 0.731775 F\n0.860969 0.038959 0.432641 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Cr",
"F"
],
"chemical_system": "Cr-F-Na-Sr",
"density": 3.634340255403941,
"density_atomic": 0.07087912270590259,
"volume": 2144.496068760483,
"volume_molar": 8.496353411409386,
"formula_full": "Na12 Sr16 Cr20 F104",
"formula_reduced": "Na3Sr4Cr5F26",
"formula_anonymous": "A3B4C5D26",
"energy": -955.71041483,
"energy_per_atom": -6.287568518618421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.68241483,
"band_gap": 3.2848,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0053084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.017000Z",
"spacegroup": 1
}
]
}