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=-nelements&page=10",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=8",
"results": [
{
"id": "mp-1197449",
"created_at": "2022-09-04T14:42:23.321896Z",
"structure_string": "H32 Os2 C8 S8 Br16 N16 O6\n1.0\n6.187998 -7.190590 0.000000\n6.187998 7.190590 0.000000\n0.000000 0.000000 17.368112\nH Os C S Br N O\n32 2 8 8 16 16 6\ndirect\n0.380796 0.107115 0.168017 H\n0.107115 0.380796 0.831983 H\n0.380796 0.107115 0.331983 H\n0.107115 0.380796 0.668017 H\n0.619204 0.892885 0.831983 H\n0.892885 0.619204 0.168017 H\n0.619204 0.892885 0.668017 H\n0.892885 0.619204 0.331983 H\n0.365978 0.934319 0.120652 H\n0.934319 0.365978 0.879348 H\n0.365978 0.934319 0.379348 H\n0.934319 0.365978 0.620652 H\n0.634022 0.065681 0.879348 H\n0.065681 0.634022 0.120652 H\n0.634022 0.065681 0.620652 H\n0.065681 0.634022 0.379348 H\n0.283152 0.066672 0.938524 H\n0.066672 0.283152 0.061476 H\n0.283152 0.066672 0.561476 H\n0.066672 0.283152 0.438524 H\n0.716848 0.933328 0.061476 H\n0.933328 0.716848 0.938524 H\n0.716848 0.933328 0.438524 H\n0.933328 0.716848 0.561476 H\n0.313046 0.914637 0.991069 H\n0.914637 0.313046 0.008931 H\n0.313046 0.914637 0.508931 H\n0.914637 0.313046 0.491069 H\n0.686954 0.085363 0.008931 H\n0.085363 0.686954 0.991069 H\n0.686954 0.085363 0.491069 H\n0.085363 0.686954 0.508931 H\n0.154089 0.845911 0.750000 Os\n0.845911 0.154089 0.250000 Os\n0.336138 0.098940 0.052128 C\n0.098940 0.336138 0.947872 C\n0.336138 0.098940 0.447872 C\n0.098940 0.336138 0.552128 C\n0.663862 0.901060 0.947872 C\n0.901060 0.663862 0.052128 C\n0.663862 0.901060 0.552128 C\n0.901060 0.663862 0.447872 C\n0.332466 0.286583 0.055393 S\n0.286583 0.332466 0.944607 S\n0.332466 0.286583 0.444607 S\n0.286583 0.332466 0.555393 S\n0.667534 0.713417 0.944607 S\n0.713417 0.667534 0.055393 S\n0.667534 0.713417 0.555393 S\n0.713417 0.667534 0.444607 S\n0.029416 0.970584 0.649289 Br\n0.970584 0.029416 0.350711 Br\n0.029416 0.970584 0.850711 Br\n0.970584 0.029416 0.149289 Br\n0.350525 0.049994 0.750000 Br\n0.049994 0.350525 0.250000 Br\n0.649475 0.950006 0.250000 Br\n0.950006 0.649475 0.750000 Br\n0.275689 0.724311 0.850742 Br\n0.724311 0.275689 0.149258 Br\n0.275689 0.724311 0.649258 Br\n0.724311 0.275689 0.350742 Br\n0.307284 0.692716 0.078456 Br\n0.692716 0.307284 0.921544 Br\n0.307284 0.692716 0.421544 Br\n0.692716 0.307284 0.578456 Br\n0.368115 0.043624 0.118172 N\n0.043624 0.368115 0.881828 N\n0.368115 0.043624 0.381828 N\n0.043624 0.368115 0.618172 N\n0.631885 0.956376 0.881828 N\n0.956376 0.631885 0.118172 N\n0.631885 0.956376 0.618172 N\n0.956376 0.631885 0.381828 N\n0.313110 0.022873 0.988424 N\n0.022873 0.313110 0.011576 N\n0.313110 0.022873 0.511576 N\n0.022873 0.313110 0.488424 N\n0.686890 0.977127 0.011576 N\n0.977127 0.686890 0.988424 N\n0.686890 0.977127 0.488424 N\n0.977127 0.686890 0.511576 N\n0.385239 0.213526 0.250000 O\n0.213526 0.385239 0.750000 O\n0.614761 0.786474 0.750000 O\n0.786474 0.614761 0.250000 O\n0.472402 0.527598 0.250000 O\n0.527598 0.472402 0.750000 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"H",
"Os",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.5396774531553965,
"density_atomic": 0.056935793062024634,
"volume": 1545.6006716923164,
"volume_molar": 10.577073640547361,
"formula_full": "H32 Os2 C8 S8 Br16 N16 O6",
"formula_reduced": "H16OsC4S4Br8N8O3",
"formula_anonymous": "AB3C4D4E8F8G16",
"energy": -452.06614723,
"energy_per_atom": -5.1371153094318185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.60014723,
"band_gap": 0.1156,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2715534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.476000Z",
"spacegroup": 63
},
{
"id": "mp-1202559",
"created_at": "2022-09-04T14:39:11.243340Z",
"structure_string": "Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 O\n0.293745 0.075200 0.431641 O\n0.706255 0.924800 0.568359 O\n0.487703 0.919256 0.422306 O\n0.512297 0.080744 0.577694 O\n0.688220 0.102185 0.493903 O\n0.311780 0.897815 0.506097 O\n0.140047 0.746781 0.254702 O\n0.859953 0.253219 0.745298 O\n0.138863 0.035460 0.321156 O\n0.861137 0.964540 0.678844 O\n0.243281 0.956365 0.190073 O\n0.756719 0.043635 0.809927 O\n0.996254 0.875594 0.201545 O\n0.003746 0.124406 0.798455 O\n0.364300 0.210462 0.352836 O\n0.635700 0.789538 0.647164 O\n0.485130 0.091525 0.240639 O\n0.514870 0.908474 0.759361 O\n0.388396 0.677627 0.662682 O\n0.611604 0.322373 0.337318 O\n0.604298 0.113799 0.382958 O\n0.395702 0.886201 0.617042 O\n0.344196 0.155407 0.159811 O\n0.655804 0.844593 0.840189 O\n0.500612 0.590100 0.746072 O\n0.499388 0.409900 0.253928 O\n0.631977 0.620864 0.878171 O\n0.368023 0.379136 0.121829 O\n0.611646 0.298418 0.149730 O\n0.388354 0.701582 0.850270 O\n0.829518 0.720054 0.243995 O\n0.170482 0.279946 0.756005 O\n0.839520 0.462352 0.179824 O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 O\n0.257974 0.488743 0.694331 O\n0.742026 0.511257 0.305669 O\n0.194901 0.234208 0.410526 O\n0.805099 0.765792 0.589474 O\n0.778300 0.262403 0.091481 O\n0.221700 0.737597 0.908519 O\n0.778361 0.893485 0.203082 O\n0.221639 0.106515 0.796918 O\n0.727577 0.469670 0.912839 O\n0.272423 0.530330 0.087161 O\n0.231756 0.602378 0.304934 O\n0.768244 0.397622 0.695066 O\n0.407970 0.965531 0.123461 O\n0.592030 0.034469 0.876539 O\n0.419928 0.465721 0.630576 O\n0.580072 0.534279 0.369424 O\n0.701619 0.947214 0.396840 O\n0.298381 0.052786 0.603160 O\n0.343553 0.966223 0.317670 F\n0.656447 0.033777 0.682330 F\n",
"nsites": 248,
"nelements": 7,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Ga-H-N-O-P",
"density": 1.9866506545356952,
"density_atomic": 0.09761629704311203,
"volume": 2540.559389283854,
"volume_molar": 6.169196069115728,
"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
"formula_reduced": "Ga6P8H56C14N7O32F",
"formula_anonymous": "AB6C7D8E14F32G56",
"energy": -1490.44740552,
"energy_per_atom": -6.009868570645161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1445.55540552,
"band_gap": 4.2694,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
"id": "mp-1195311",
"created_at": "2022-09-04T14:40:05.667285Z",
"structure_string": "Ca2 La2 Mg2 Al4 Si6 H2 O26\n1.0\n5.743275 0.000000 0.000000\n0.000000 8.992159 0.000000\n0.000000 4.202626 9.261953\nCa La Mg Al Si H O\n2 2 2 4 6 2 26\ndirect\n0.750000 0.238188 0.152212 Ca\n0.250000 0.761812 0.847788 Ca\n0.750000 0.406370 0.427962 La\n0.250000 0.593630 0.572038 La\n0.250000 0.703975 0.209183 Mg\n0.750000 0.296025 0.790817 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.750000 0.663485 0.038847 Si\n0.250000 0.336515 0.961153 Si\n0.250000 0.313655 0.282367 Si\n0.750000 0.686345 0.717633 Si\n0.750000 0.814705 0.319725 Si\n0.250000 0.185295 0.680275 Si\n0.250000 0.940836 0.317888 H\n0.750000 0.059164 0.682112 H\n0.992379 0.765255 0.032727 O\n0.492379 0.234745 0.967273 O\n0.007621 0.234745 0.967273 O\n0.507621 0.765255 0.032727 O\n0.974587 0.690836 0.359348 O\n0.474587 0.309164 0.640652 O\n0.025413 0.309164 0.640652 O\n0.525413 0.690836 0.359348 O\n0.011434 0.203882 0.341300 O\n0.511434 0.796118 0.658700 O\n0.988566 0.796118 0.658700 O\n0.488566 0.203882 0.341300 O\n0.250000 0.950041 0.125286 O\n0.750000 0.049959 0.874714 O\n0.750000 0.954917 0.149055 O\n0.250000 0.045083 0.850945 O\n0.750000 0.933315 0.409768 O\n0.250000 0.066685 0.590232 O\n0.750000 0.489837 0.177564 O\n0.250000 0.510163 0.822436 O\n0.250000 0.461784 0.331800 O\n0.750000 0.538216 0.668200 O\n0.250000 0.381258 0.104323 O\n0.750000 0.618742 0.895677 O\n0.250000 0.919053 0.422713 O\n0.750000 0.080947 0.577287 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"Ca",
"La",
"Mg",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-La-Mg-O-Si",
"density": 3.822229088433628,
"density_atomic": 0.09198701252309059,
"volume": 478.32839433670176,
"volume_molar": 6.546729364091829,
"formula_full": "Ca2 La2 Mg2 Al4 Si6 H2 O26",
"formula_reduced": "CaLaMgAl2Si3HO13",
"formula_anonymous": "ABCDE2F3G13",
"energy": -346.15706613000003,
"energy_per_atom": -7.867206048409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.29506613,
"band_gap": 4.446700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.911000Z",
"spacegroup": 11
},
{
"id": "mp-1200911",
"created_at": "2022-09-04T14:40:41.669862Z",
"structure_string": "Mn2 P2 H30 C6 N2 Cl6 O6\n1.0\n-6.452063 0.000000 1.087508\n0.014649 0.000000 -8.745529\n0.000000 -11.090606 0.000000\nMn P H C N Cl O\n2 2 30 6 2 6 6\ndirect\n0.006832 0.866439 0.998582 Mn\n0.993168 0.133561 0.498582 Mn\n0.269614 0.246482 0.000728 P\n0.730386 0.753518 0.500728 P\n0.023103 0.471254 0.124322 H\n0.976897 0.528746 0.624322 H\n0.120503 0.457636 0.265285 H\n0.879497 0.542364 0.765285 H\n0.998199 0.299147 0.199972 H\n0.001801 0.700853 0.699972 H\n0.635911 0.880499 0.861741 H\n0.364089 0.119501 0.361741 H\n0.803551 0.001888 0.798569 H\n0.196449 0.998112 0.298569 H\n0.609423 0.855678 0.125419 H\n0.390577 0.144322 0.625419 H\n0.770328 0.987223 0.185014 H\n0.229673 0.012777 0.685014 H\n0.218959 0.298008 0.791745 H\n0.781041 0.701992 0.291745 H\n0.376278 0.458451 0.868585 H\n0.623722 0.541549 0.368585 H\n0.101139 0.422964 0.888658 H\n0.898861 0.577036 0.388658 H\n0.545735 0.117226 0.063739 H\n0.454265 0.882774 0.563739 H\n0.636151 0.296759 0.985198 H\n0.363849 0.703241 0.485198 H\n0.524594 0.126114 0.903581 H\n0.475406 0.873886 0.403581 H\n0.381868 0.323507 0.202700 H\n0.618132 0.676493 0.702700 H\n0.392596 0.489142 0.106346 H\n0.607404 0.510858 0.606346 H\n0.300212 0.377160 0.132057 C\n0.699788 0.622840 0.632057 C\n0.238190 0.368002 0.874337 C\n0.761810 0.631998 0.374337 C\n0.518841 0.190922 0.987609 C\n0.481159 0.809078 0.487609 C\n0.097782 0.403260 0.182217 N\n0.902218 0.596740 0.682217 N\n0.252009 0.811843 0.165457 Cl\n0.747991 0.188157 0.665457 Cl\n0.834467 0.577277 0.982706 Cl\n0.165533 0.422723 0.482706 Cl\n0.258823 0.838976 0.819650 Cl\n0.741177 0.161024 0.319650 Cl\n0.089529 0.116007 0.020718 O\n0.910471 0.883993 0.520718 O\n0.785714 0.905667 0.847170 O\n0.214286 0.094333 0.347170 O\n0.758750 0.896523 0.130407 O\n0.241250 0.103477 0.630407 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Mn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-P",
"density": 1.6213211871991524,
"density_atomic": 0.0863130434890466,
"volume": 625.6296594019741,
"volume_molar": 6.977092356573233,
"formula_full": "Mn2 P2 H30 C6 N2 Cl6 O6",
"formula_reduced": "MnPH15C3N(ClO)3",
"formula_anonymous": "ABCD3E3F3G15",
"energy": -288.6246912,
"energy_per_atom": -5.344901688888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.7606912,
"band_gap": 4.114,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9943694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.940000Z",
"spacegroup": 4
},
{
"id": "mp-24392",
"created_at": "2022-09-04T14:40:54.731450Z",
"structure_string": "Ca4 Al4 Fe2 Si8 B2 H2 O32\n1.0\n7.199548 0.000000 0.000000\n-1.303364 -8.988544 0.000000\n-2.041511 0.045588 -9.101845\nCa Al Fe Si B H O\n4 4 2 8 2 2 32\ndirect\n0.814065 0.919083 0.099569 Ca\n0.185935 0.080917 0.900431 Ca\n0.251711 0.607124 0.347113 Ca\n0.748289 0.392876 0.652887 Ca\n0.351497 0.420913 0.064177 Al\n0.052570 0.254222 0.199882 Al\n0.947430 0.745778 0.800118 Al\n0.648503 0.579087 0.935823 Al\n0.232526 0.890861 0.586895 Fe\n0.767474 0.109139 0.413105 Fe\n0.358204 0.768651 0.020861 Si\n0.219847 0.523508 0.724766 Si\n0.791953 0.765621 0.450687 Si\n0.208047 0.234379 0.549313 Si\n0.696028 0.010277 0.744292 Si\n0.780153 0.476492 0.275234 Si\n0.303972 0.989723 0.255708 Si\n0.641796 0.231349 0.979139 Si\n0.537951 0.711878 0.634753 B\n0.462049 0.288122 0.365247 B\n0.989601 0.374926 0.958466 H\n0.010399 0.625074 0.041534 H\n0.875189 0.933709 0.843274 O\n0.324752 0.353333 0.253845 O\n0.204319 0.821961 0.878225 O\n0.795681 0.178039 0.121775 O\n0.277835 0.615516 0.101505 O\n0.722165 0.384484 0.898495 O\n0.564446 0.754661 0.983696 O\n0.435554 0.245339 0.016304 O\n0.400149 0.913373 0.135253 O\n0.599851 0.086627 0.864747 O\n0.238089 0.861930 0.366294 O\n0.761911 0.138070 0.633706 O\n0.124811 0.066291 0.156726 O\n0.675248 0.646667 0.746155 O\n0.096775 0.321956 0.006902 O\n0.903225 0.678044 0.993098 O\n0.049480 0.189551 0.396520 O\n0.950520 0.810449 0.603480 O\n0.226133 0.097125 0.661264 O\n0.773867 0.902875 0.338736 O\n0.416810 0.309510 0.511372 O\n0.583190 0.690490 0.488628 O\n0.134077 0.369527 0.628266 O\n0.469238 0.125228 0.341277 O\n0.021185 0.565665 0.754837 O\n0.978815 0.434335 0.245163 O\n0.329664 0.640415 0.618158 O\n0.670336 0.359585 0.381842 O\n0.380168 0.496831 0.873158 O\n0.619832 0.503169 0.126842 O\n0.530762 0.874772 0.658723 O\n0.865923 0.630473 0.371734 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"B",
"H",
"O"
],
"chemical_system": "Al-B-Ca-Fe-H-O-Si",
"density": 3.214532810697874,
"density_atomic": 0.09167897396398869,
"volume": 589.0118275234089,
"volume_molar": 6.568726175279279,
"formula_full": "Ca4 Al4 Fe2 Si8 B2 H2 O32",
"formula_reduced": "Ca2Al2FeSi4BHO16",
"formula_anonymous": "ABCD2E2F4G16",
"energy": -429.50583111,
"energy_per_atom": -7.953811687222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.00983111,
"band_gap": 3.9301,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9997359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.220000Z",
"spacegroup": 2
},
{
"id": "mp-721059",
"created_at": "2022-09-04T14:42:03.280926Z",
"structure_string": "H32 Au4 C8 S8 N16 Cl4 O16\n1.0\n7.289496 0.000000 0.000000\n0.000000 8.457809 0.000000\n0.000000 0.000000 18.127932\nH Au C S N Cl O\n32 4 8 8 16 4 16\ndirect\n0.872582 0.519488 0.092509 H\n0.872582 0.480512 0.407491 H\n0.627418 0.480512 0.592509 H\n0.627418 0.519488 0.907491 H\n0.127418 0.480512 0.907491 H\n0.127418 0.519488 0.592509 H\n0.372582 0.519488 0.407491 H\n0.372582 0.480512 0.092509 H\n0.742399 0.457408 0.167928 H\n0.742399 0.542592 0.332072 H\n0.757601 0.542592 0.667928 H\n0.757601 0.457408 0.832072 H\n0.257601 0.542592 0.832072 H\n0.257601 0.457408 0.667928 H\n0.242399 0.457408 0.332072 H\n0.242399 0.542592 0.167928 H\n0.890765 0.789319 0.064455 H\n0.890765 0.210681 0.435545 H\n0.609235 0.210681 0.564455 H\n0.609235 0.789319 0.935545 H\n0.109235 0.210681 0.935545 H\n0.109235 0.789319 0.564455 H\n0.390765 0.789319 0.435545 H\n0.390765 0.210681 0.064455 H\n0.766513 0.927129 0.116152 H\n0.766513 0.072871 0.383848 H\n0.733487 0.072871 0.616152 H\n0.733487 0.927129 0.883848 H\n0.233487 0.072871 0.883848 H\n0.233487 0.927129 0.616152 H\n0.266513 0.927129 0.383848 H\n0.266513 0.072871 0.116152 H\n0.601706 0.000000 0.250000 Au\n0.898294 0.000000 0.750000 Au\n0.398294 0.000000 0.750000 Au\n0.101706 0.000000 0.250000 Au\n0.740211 0.697247 0.149877 C\n0.740211 0.302753 0.350123 C\n0.759789 0.302753 0.649877 C\n0.759789 0.697247 0.850123 C\n0.259789 0.302753 0.850123 C\n0.259789 0.697247 0.649877 C\n0.240211 0.697247 0.350123 C\n0.240211 0.302753 0.149877 C\n0.593618 0.731920 0.223424 S\n0.593618 0.268080 0.276576 S\n0.906382 0.268080 0.723424 S\n0.906382 0.731920 0.776576 S\n0.406382 0.268080 0.776576 S\n0.406382 0.731920 0.723424 S\n0.093618 0.731920 0.276576 S\n0.093618 0.268080 0.223424 S\n0.788177 0.547504 0.135523 N\n0.788177 0.452496 0.364477 N\n0.711823 0.452496 0.635523 N\n0.711823 0.547504 0.864477 N\n0.211823 0.452496 0.864477 N\n0.211823 0.547504 0.635523 N\n0.288177 0.547504 0.364477 N\n0.288177 0.452496 0.135523 N\n0.803338 0.812612 0.107094 N\n0.803338 0.187388 0.392906 N\n0.696662 0.187388 0.607094 N\n0.696662 0.812612 0.892906 N\n0.196662 0.187388 0.892906 N\n0.196662 0.812612 0.607094 N\n0.303338 0.812612 0.392906 N\n0.303338 0.187388 0.107094 N\n0.750000 0.762765 0.500000 Cl\n0.750000 0.237235 0.000000 Cl\n0.250000 0.237235 0.500000 Cl\n0.250000 0.762765 0.000000 Cl\n0.585800 0.662583 0.506745 O\n0.585800 0.337417 0.993255 O\n0.914200 0.337417 0.006745 O\n0.914200 0.662583 0.493255 O\n0.414200 0.337417 0.493255 O\n0.414200 0.662583 0.006745 O\n0.085800 0.662583 0.993255 O\n0.085800 0.337417 0.506745 O\n0.729282 0.860136 0.434403 O\n0.729282 0.139864 0.065597 O\n0.770718 0.139864 0.934403 O\n0.770718 0.860136 0.565597 O\n0.270718 0.139864 0.565597 O\n0.270718 0.860136 0.934403 O\n0.229282 0.860136 0.065597 O\n0.229282 0.139864 0.434403 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.666378056598836,
"density_atomic": 0.07873703079552158,
"volume": 1117.6443804254463,
"volume_molar": 7.6484224756193475,
"formula_full": "H32 Au4 C8 S8 N16 Cl4 O16",
"formula_reduced": "H8AuC2S2N4ClO4",
"formula_anonymous": "ABC2D2E4F4G8",
"energy": -490.90293331,
"energy_per_atom": -5.578442423977273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.65493331,
"band_gap": 3.3284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.510000Z",
"spacegroup": 54
},
{
"id": "mp-1218684",
"created_at": "2022-09-04T14:43:04.512518Z",
"structure_string": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14\n1.0\n-3.811718 3.811718 0.000000\n-3.811718 -3.811718 0.000000\n-3.811718 0.000000 12.073439\nSr Ca Y Fe Cu Pb O\n4 1 1 1 4 1 14\ndirect\n0.104705 0.604705 0.790590 Sr\n0.606004 0.106004 0.787992 Sr\n0.395296 0.895296 0.209410 Sr\n0.893997 0.393996 0.212008 Sr\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.181693 0.181694 0.636613 Cu\n0.678796 0.678796 0.642409 Cu\n0.321204 0.321205 0.357591 Cu\n0.818306 0.818306 0.363387 Cu\n0.500000 0.500000 0.000000 Pb\n0.431086 0.933416 0.626639 O\n0.942274 0.439945 0.626639 O\n0.942274 0.933416 0.626639 O\n0.431086 0.439945 0.626639 O\n0.560054 0.057726 0.373361 O\n0.066585 0.568914 0.373361 O\n0.066584 0.057726 0.373361 O\n0.560055 0.568913 0.373361 O\n0.076281 0.076281 0.847438 O\n0.589243 0.589243 0.821513 O\n0.410757 0.410757 0.178487 O\n0.923719 0.923719 0.152562 O\n0.500571 0.000571 0.998859 O\n0.999429 0.499429 0.001141 O\n",
"nsites": 26,
"nelements": 7,
"elements": [
"Sr",
"Ca",
"Y",
"Fe",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-Fe-O-Pb-Sr-Y",
"density": 5.777633587414118,
"density_atomic": 0.07410897968869222,
"volume": 350.83467764928844,
"volume_molar": 8.126060816512464,
"formula_full": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14",
"formula_reduced": "Sr4CaYFeCu4PbO14",
"formula_anonymous": "ABCDE4F4G14",
"energy": -169.65221476,
"energy_per_atom": -6.525085183076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.77821476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8857941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.268000Z",
"spacegroup": 119
},
{
"id": "mp-605196",
"created_at": "2022-09-04T14:43:33.461326Z",
"structure_string": "Cs2 Cu6 As16 H48 C16 I8 O16\n1.0\n8.388470 0.000000 0.000000\n-0.891865 8.535452 0.000000\n-1.080159 -2.306161 25.697969\nCs Cu As H C I O\n2 6 16 48 16 8 16\ndirect\n0.422926 0.858211 0.765187 Cs\n0.577074 0.141789 0.234813 Cs\n0.249671 0.154047 0.371820 Cu\n0.750329 0.845953 0.628180 Cu\n0.751757 0.596686 0.862443 Cu\n0.291599 0.555190 0.291229 Cu\n0.708401 0.444810 0.708771 Cu\n0.248243 0.403314 0.137557 Cu\n0.017596 0.841775 0.662977 As\n0.992581 0.503378 0.713890 As\n0.765617 0.858601 0.536716 As\n0.019883 0.650771 0.834853 As\n0.929257 0.939324 0.777879 As\n0.980117 0.349229 0.165147 As\n0.955190 0.196649 0.544540 As\n0.229643 0.545987 0.062755 As\n0.044810 0.803351 0.455460 As\n0.070743 0.060676 0.222121 As\n0.037185 0.260698 0.991386 As\n0.962815 0.739302 0.008614 As\n0.007419 0.496622 0.286110 As\n0.982404 0.158225 0.337023 As\n0.234383 0.141399 0.463284 As\n0.770357 0.454013 0.937245 As\n0.794914 0.267517 0.086022 H\n0.287375 0.653917 0.448097 H\n0.439056 0.638458 0.001102 H\n0.943343 0.167737 0.847299 H\n0.693381 0.148876 0.365016 H\n0.681059 0.345758 0.137586 H\n0.078097 0.767603 0.216346 H\n0.318941 0.654242 0.862414 H\n0.642264 0.668045 0.462136 H\n0.639914 0.196069 0.964667 H\n0.489612 0.742022 0.501210 H\n0.360086 0.803931 0.035333 H\n0.586892 0.863264 0.455810 H\n0.712625 0.346083 0.551903 H\n0.827667 0.108314 0.416748 H\n0.510388 0.257978 0.498790 H\n0.807055 0.475231 0.101492 H\n0.192945 0.524769 0.898508 H\n0.881865 0.752201 0.286793 H\n0.884881 0.814493 0.192544 H\n0.764832 0.958017 0.365307 H\n0.750991 0.796371 0.072761 H\n0.205086 0.732483 0.913978 H\n0.560944 0.361542 0.998898 H\n0.081660 0.052563 0.918999 H\n0.257671 0.405439 0.694237 H\n0.921903 0.232397 0.783654 H\n0.172333 0.891686 0.583252 H\n0.106916 0.520733 0.439312 H\n0.228329 0.055487 0.972205 H\n0.413108 0.136736 0.544190 H\n0.100338 0.309888 0.649035 H\n0.056657 0.832263 0.152701 H\n0.115119 0.185507 0.807456 H\n0.357736 0.331955 0.537864 H\n0.249009 0.203629 0.927239 H\n0.825248 0.397225 0.496377 H\n0.899662 0.690112 0.350965 H\n0.235168 0.041983 0.634693 H\n0.742329 0.594561 0.305763 H\n0.504455 0.700638 0.067453 H\n0.306619 0.851124 0.634984 H\n0.118135 0.247799 0.713207 H\n0.918340 0.947437 0.081001 H\n0.495545 0.299362 0.932547 H\n0.771671 0.944513 0.027795 H\n0.174752 0.602775 0.503623 H\n0.893084 0.479267 0.560688 H\n0.403542 0.688991 0.038617 C\n0.204825 0.915365 0.624918 C\n0.865988 0.651582 0.310068 C\n0.134012 0.348418 0.689932 C\n0.163604 0.127465 0.947125 C\n0.795175 0.084635 0.375082 C\n0.984925 0.156279 0.807691 C\n0.793726 0.360857 0.117648 C\n0.832022 0.375776 0.537374 C\n0.596458 0.311009 0.961383 C\n0.601998 0.773063 0.482461 C\n0.167978 0.624224 0.462626 C\n0.398002 0.226937 0.517539 C\n0.015075 0.843721 0.192309 C\n0.836396 0.872535 0.052875 C\n0.206274 0.639143 0.882352 C\n0.333836 0.875569 0.334625 I\n0.442568 0.582498 0.205783 I\n0.446073 0.401183 0.357457 I\n0.553927 0.598817 0.642543 I\n0.323871 0.126490 0.105315 I\n0.666164 0.124431 0.665375 I\n0.557432 0.417502 0.794217 I\n0.676129 0.873510 0.894685 I\n0.905676 0.342191 0.321797 O\n0.060460 0.233348 0.484787 O\n0.103037 0.556525 0.776733 O\n0.072715 0.959440 0.724474 O\n0.896963 0.443475 0.223267 O\n0.935729 0.332954 0.934803 O\n0.194486 0.429647 0.000359 O\n0.797643 0.050725 0.511765 O\n0.094324 0.657809 0.678203 O\n0.805514 0.570353 0.999641 O\n0.927797 0.144464 0.178428 O\n0.072203 0.855536 0.821572 O\n0.939540 0.766652 0.515213 O\n0.064271 0.667046 0.065197 O\n0.927285 0.040560 0.275526 O\n0.202357 0.949275 0.488235 O\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Cs",
"Cu",
"As",
"H",
"C",
"I",
"O"
],
"chemical_system": "As-C-Cs-Cu-H-I-O",
"density": 3.0302006947465148,
"density_atomic": 0.06087093065356521,
"volume": 1839.9587257409569,
"volume_molar": 9.893295034823462,
"formula_full": "Cs2 Cu6 As16 H48 C16 I8 O16",
"formula_reduced": "CsCu3As8H24C8(IO2)4",
"formula_anonymous": "AB3C4D8E8F8G24",
"energy": -565.3142604,
"energy_per_atom": -5.0474487535714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.2902604,
"band_gap": 2.3233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0131286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.158000Z",
"spacegroup": 2
},
{
"id": "mp-1194676",
"created_at": "2022-09-04T14:45:08.664694Z",
"structure_string": "Zn2 H48 Au4 C24 S16 N8 Cl8\n1.0\n5.226478 8.647847 0.000000\n-5.226478 8.647847 0.000000\n0.000000 7.396568 18.594574\nZn H Au C S N Cl\n2 48 4 24 16 8 8\ndirect\n0.531633 0.468367 0.250000 Zn\n0.468367 0.531633 0.750000 Zn\n0.935550 0.155133 0.854851 H\n0.844867 0.064450 0.645149 H\n0.064450 0.844867 0.145149 H\n0.155133 0.935550 0.354851 H\n0.772699 0.334365 0.852930 H\n0.665635 0.227301 0.647070 H\n0.227301 0.665635 0.147070 H\n0.334365 0.772699 0.352930 H\n0.775201 0.190546 0.819547 H\n0.809454 0.224799 0.680453 H\n0.224799 0.809454 0.180453 H\n0.190546 0.775201 0.319547 H\n0.502414 0.214713 0.969058 H\n0.785287 0.497586 0.530942 H\n0.497586 0.785287 0.030942 H\n0.214713 0.502414 0.469058 H\n0.559496 0.368820 0.928511 H\n0.631180 0.440504 0.571489 H\n0.440504 0.631180 0.071489 H\n0.368820 0.559496 0.428511 H\n0.591505 0.264304 0.017319 H\n0.735696 0.408495 0.482681 H\n0.408495 0.735696 0.982681 H\n0.264304 0.591505 0.517319 H\n0.345688 0.179499 0.091810 H\n0.820501 0.654312 0.408190 H\n0.654312 0.820501 0.908190 H\n0.179499 0.345688 0.591810 H\n0.344672 0.065862 0.180661 H\n0.934138 0.655328 0.319339 H\n0.655328 0.934138 0.819339 H\n0.065862 0.344672 0.680661 H\n0.401963 0.221021 0.157124 H\n0.778979 0.598037 0.342876 H\n0.598037 0.778979 0.842876 H\n0.221021 0.401963 0.657124 H\n0.969049 0.312933 0.255304 H\n0.687067 0.030951 0.244696 H\n0.030951 0.687067 0.744696 H\n0.312933 0.969049 0.755304 H\n0.148717 0.214438 0.283631 H\n0.785562 0.851283 0.216369 H\n0.851283 0.785562 0.716369 H\n0.214438 0.148717 0.783631 H\n0.086597 0.121304 0.244228 H\n0.878696 0.913403 0.255772 H\n0.913403 0.878696 0.755772 H\n0.121304 0.086597 0.744228 H\n0.948061 0.705395 0.043437 Au\n0.294605 0.051939 0.456563 Au\n0.051939 0.294605 0.956563 Au\n0.705395 0.948061 0.543437 Au\n0.803845 0.009815 0.965868 C\n0.990185 0.196155 0.534132 C\n0.196155 0.990185 0.034132 C\n0.009815 0.803845 0.465868 C\n0.811318 0.210715 0.860532 C\n0.789285 0.188682 0.639468 C\n0.188682 0.789285 0.139468 C\n0.210715 0.811318 0.360532 C\n0.588706 0.256198 0.964303 C\n0.743802 0.411294 0.535697 C\n0.411294 0.743802 0.035697 C\n0.256198 0.588706 0.464303 C\n0.096976 0.414888 0.131030 C\n0.585112 0.903024 0.368970 C\n0.903024 0.585112 0.868970 C\n0.414888 0.096976 0.631030 C\n0.324501 0.181572 0.148783 C\n0.818428 0.675499 0.351217 C\n0.675499 0.818428 0.851217 C\n0.181572 0.324501 0.648783 C\n0.087149 0.230562 0.243169 C\n0.769438 0.912851 0.256831 C\n0.912851 0.769438 0.756831 C\n0.230562 0.087149 0.743169 C\n0.981852 0.879914 0.932989 S\n0.120086 0.018148 0.567011 S\n0.018148 0.120086 0.067011 S\n0.879914 0.981852 0.432989 S\n0.718481 0.930577 0.047771 S\n0.069423 0.281519 0.452229 S\n0.281519 0.069423 0.952229 S\n0.930577 0.718481 0.547771 S\n0.181645 0.483486 0.045773 S\n0.516514 0.818355 0.454227 S\n0.818355 0.516514 0.954227 S\n0.483486 0.181645 0.545773 S\n0.909934 0.539414 0.154921 S\n0.460586 0.090066 0.345079 S\n0.090066 0.460586 0.845079 S\n0.539414 0.909934 0.654921 S\n0.739397 0.153108 0.932331 N\n0.846892 0.260603 0.567669 N\n0.260603 0.846892 0.067669 N\n0.153108 0.739397 0.432331 N\n0.165379 0.282416 0.171882 N\n0.717584 0.834621 0.328118 N\n0.834621 0.717584 0.828118 N\n0.282416 0.165379 0.671882 N\n0.527017 0.713750 0.211335 Cl\n0.286250 0.472983 0.288665 Cl\n0.472983 0.286250 0.788665 Cl\n0.713750 0.527017 0.711335 Cl\n0.634741 0.343505 0.155589 Cl\n0.656495 0.365259 0.344411 Cl\n0.365259 0.656495 0.844411 Cl\n0.343505 0.634741 0.655589 Cl\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"H",
"Au",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N-S-Zn",
"density": 2.1378684969430504,
"density_atomic": 0.06544241722138289,
"volume": 1680.8670075233438,
"volume_molar": 9.202197925586868,
"formula_full": "Zn2 H48 Au4 C24 S16 N8 Cl8",
"formula_reduced": "ZnH24Au2C12S8(NCl)4",
"formula_anonymous": "AB2C4D4E8F12G24",
"energy": -580.08980449,
"energy_per_atom": -5.273543677181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.12980449,
"band_gap": 1.6528,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.639000Z",
"spacegroup": 15
},
{
"id": "mp-542553",
"created_at": "2022-09-04T14:43:08.714130Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n9.101670 6.092412 0.000000\n-9.101670 6.092412 0.000000\n0.000000 2.860913 10.913001\nCu As H C Br N O\n6 8 36 16 6 4 8\ndirect\n0.877907 0.122093 0.250000 Cu\n0.122093 0.877907 0.750000 Cu\n0.153283 0.457049 0.241702 Cu\n0.542951 0.846717 0.258298 Cu\n0.846717 0.542951 0.758298 Cu\n0.457049 0.153283 0.741702 Cu\n0.880138 0.253358 0.062222 As\n0.746642 0.119862 0.437778 As\n0.119862 0.746642 0.937778 As\n0.253358 0.880138 0.562222 As\n0.178493 0.483357 0.028198 As\n0.516643 0.821507 0.471802 As\n0.821507 0.516643 0.971802 As\n0.483357 0.178493 0.528198 As\n0.708424 0.123865 0.948138 H\n0.876135 0.291576 0.551862 H\n0.291576 0.876135 0.051862 H\n0.123865 0.708424 0.448138 H\n0.854796 0.252787 0.843379 H\n0.747213 0.145204 0.656621 H\n0.145204 0.747213 0.156621 H\n0.252787 0.854796 0.343379 H\n0.861141 0.097425 0.914495 H\n0.902575 0.138859 0.585505 H\n0.138859 0.902575 0.085505 H\n0.097425 0.861141 0.414495 H\n0.415276 0.497126 0.959117 H\n0.502874 0.584724 0.540883 H\n0.584724 0.502874 0.040883 H\n0.497126 0.415276 0.459117 H\n0.288758 0.337886 0.950154 H\n0.662114 0.711242 0.549846 H\n0.711242 0.662114 0.049846 H\n0.337886 0.288758 0.450154 H\n0.328224 0.485482 0.834545 H\n0.514518 0.671776 0.665455 H\n0.671776 0.514518 0.165455 H\n0.485482 0.328224 0.334545 H\n0.833505 0.607469 0.483188 H\n0.392531 0.166495 0.016812 H\n0.166495 0.392531 0.516812 H\n0.607469 0.833505 0.983188 H\n0.826469 0.655601 0.326236 H\n0.344399 0.173531 0.173764 H\n0.173531 0.344399 0.673764 H\n0.655601 0.826469 0.826236 H\n0.724399 0.486534 0.412273 H\n0.513466 0.275601 0.087727 H\n0.275601 0.513466 0.587727 H\n0.486534 0.724399 0.912273 H\n0.818934 0.172246 0.925845 C\n0.827754 0.181066 0.574155 C\n0.181066 0.827754 0.074155 C\n0.172246 0.818934 0.425845 C\n0.319211 0.447506 0.931880 C\n0.552494 0.680789 0.568120 C\n0.680789 0.552494 0.068120 C\n0.447506 0.319211 0.431880 C\n0.928376 0.530369 0.358153 C\n0.469631 0.071624 0.141847 C\n0.071624 0.469631 0.641847 C\n0.530369 0.928376 0.858153 C\n0.822535 0.572817 0.396772 C\n0.427183 0.177465 0.103228 C\n0.177465 0.427183 0.603228 C\n0.572817 0.822535 0.896772 C\n0.393218 0.606782 0.250000 Br\n0.606782 0.393218 0.750000 Br\n0.108630 0.211294 0.292008 Br\n0.788706 0.891370 0.207992 Br\n0.891370 0.788706 0.707992 Br\n0.211294 0.108630 0.792008 Br\n0.014820 0.496925 0.327305 N\n0.503075 0.985180 0.172695 N\n0.985180 0.503075 0.672695 N\n0.496925 0.014820 0.827305 N\n0.784741 0.357565 0.077248 O\n0.642435 0.215259 0.422752 O\n0.215259 0.642435 0.922752 O\n0.357565 0.784741 0.577248 O\n0.041028 0.373720 0.965361 O\n0.626280 0.958972 0.534639 O\n0.958972 0.626280 0.034639 O\n0.373720 0.041028 0.465361 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.569202916478781,
"density_atomic": 0.06940563713249744,
"volume": 1210.2763330252483,
"volume_molar": 8.676731471398432,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -449.696832,
"energy_per_atom": -5.353533714285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.552832,
"band_gap": 2.8057000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.632000Z",
"spacegroup": 15
},
{
"id": "mp-1195164",
"created_at": "2022-09-04T14:42:02.097835Z",
"structure_string": "Cu4 B4 P16 H96 C32 S16 F16\n1.0\n12.857830 0.000000 0.000000\n0.000000 15.708738 0.000000\n-2.069149 0.000000 12.417669\nCu B P H C S F\n4 4 16 96 32 16 16\ndirect\n0.215152 0.118295 0.481022 Cu\n0.784848 0.618295 0.018978 Cu\n0.784848 0.881705 0.518978 Cu\n0.215152 0.381705 0.981022 Cu\n0.282259 0.872215 0.022409 B\n0.717741 0.372215 0.477591 B\n0.717741 0.127785 0.977591 B\n0.282259 0.627785 0.522409 B\n0.364330 0.083927 0.720860 P\n0.635670 0.583927 0.779140 P\n0.635670 0.916073 0.279140 P\n0.364330 0.416073 0.220860 P\n0.460120 0.155885 0.615326 P\n0.539880 0.655885 0.884674 P\n0.539880 0.844115 0.384674 P\n0.460120 0.344115 0.115326 P\n0.004881 0.185728 0.309952 P\n0.995119 0.685728 0.190048 P\n0.995119 0.814272 0.690048 P\n0.004881 0.314272 0.809952 P\n0.078771 0.069289 0.250201 P\n0.921229 0.569289 0.249799 P\n0.921229 0.930711 0.749799 P\n0.078771 0.430711 0.750201 P\n0.377863 0.182455 0.869355 H\n0.622137 0.682455 0.630645 H\n0.622137 0.817545 0.130645 H\n0.377863 0.317545 0.369355 H\n0.361615 0.073815 0.907961 H\n0.638385 0.573815 0.592039 H\n0.638385 0.926185 0.092039 H\n0.361615 0.426185 0.407961 H\n0.488169 0.109846 0.884266 H\n0.511831 0.609846 0.615734 H\n0.511831 0.890154 0.115734 H\n0.488169 0.390154 0.384266 H\n0.381749 0.951028 0.630705 H\n0.618251 0.451028 0.869295 H\n0.618251 0.048972 0.369295 H\n0.381749 0.548972 0.130705 H\n0.492402 0.968156 0.735208 H\n0.507598 0.468156 0.764792 H\n0.507598 0.031844 0.264792 H\n0.492402 0.531844 0.235208 H\n0.367715 0.937747 0.769801 H\n0.632285 0.437747 0.730199 H\n0.632285 0.062253 0.230199 H\n0.367715 0.562253 0.269801 H\n0.605600 0.056778 0.627548 H\n0.394400 0.556778 0.872452 H\n0.394400 0.943222 0.372452 H\n0.605600 0.443222 0.127548 H\n0.640647 0.163350 0.597266 H\n0.359353 0.663350 0.902734 H\n0.359353 0.836650 0.402734 H\n0.640647 0.336650 0.097266 H\n0.627252 0.135918 0.732705 H\n0.372748 0.635918 0.767295 H\n0.372748 0.864082 0.267295 H\n0.627252 0.364082 0.232705 H\n0.374487 0.289176 0.635434 H\n0.625513 0.789176 0.864566 H\n0.625513 0.710824 0.364566 H\n0.374487 0.210824 0.135434 H\n0.482880 0.273760 0.743791 H\n0.517120 0.773760 0.756209 H\n0.517120 0.726240 0.256209 H\n0.482880 0.226240 0.243791 H\n0.507697 0.301967 0.612084 H\n0.492303 0.801967 0.887916 H\n0.492303 0.698033 0.387916 H\n0.507697 0.198033 0.112084 H\n0.016123 0.272885 0.153950 H\n0.983877 0.772885 0.346050 H\n0.983877 0.727115 0.846050 H\n0.016123 0.227115 0.653950 H\n0.892493 0.216306 0.141392 H\n0.107507 0.716306 0.358608 H\n0.107507 0.783694 0.858608 H\n0.892493 0.283694 0.641392 H\n0.915673 0.307814 0.226833 H\n0.084327 0.807814 0.273167 H\n0.084327 0.692186 0.773167 H\n0.915673 0.192186 0.726833 H\n0.921368 0.104076 0.433046 H\n0.078632 0.604076 0.066954 H\n0.078632 0.895924 0.566954 H\n0.921368 0.395924 0.933046 H\n0.854052 0.202641 0.393980 H\n0.145948 0.702641 0.106020 H\n0.145948 0.797359 0.606020 H\n0.854052 0.297359 0.893980 H\n0.837389 0.112796 0.304449 H\n0.162611 0.612796 0.195551 H\n0.162611 0.887204 0.695551 H\n0.837389 0.387204 0.804449 H\n0.921223 0.985613 0.197704 H\n0.078777 0.485613 0.302296 H\n0.078777 0.014387 0.802296 H\n0.921223 0.514387 0.697704 H\n0.947249 0.054383 0.090733 H\n0.052751 0.554383 0.409267 H\n0.052751 0.945617 0.909267 H\n0.947249 0.445617 0.590733 H\n0.024808 0.959825 0.123433 H\n0.975192 0.459825 0.376567 H\n0.975192 0.040175 0.876567 H\n0.024808 0.540175 0.623433 H\n0.225916 0.155127 0.224922 H\n0.774084 0.655127 0.275078 H\n0.774084 0.844873 0.775078 H\n0.225916 0.344873 0.724922 H\n0.220498 0.055709 0.152375 H\n0.779502 0.555709 0.347625 H\n0.779502 0.944291 0.847625 H\n0.220498 0.444291 0.652375 H\n0.137516 0.143171 0.099573 H\n0.862484 0.643171 0.400427 H\n0.862484 0.856829 0.900427 H\n0.137516 0.356829 0.599573 H\n0.402815 0.116358 0.859304 C\n0.597185 0.616358 0.640696 C\n0.597185 0.883642 0.140696 C\n0.402815 0.383642 0.359304 C\n0.406654 0.974399 0.713242 C\n0.593346 0.474399 0.786758 C\n0.593346 0.025601 0.286758 C\n0.406654 0.525601 0.213242 C\n0.596830 0.124063 0.647119 C\n0.403170 0.624063 0.852881 C\n0.403170 0.875937 0.352881 C\n0.596830 0.375937 0.147119 C\n0.455430 0.266161 0.656700 C\n0.544570 0.766161 0.843300 C\n0.544570 0.733839 0.343300 C\n0.455430 0.233839 0.156700 C\n0.952690 0.251907 0.196064 C\n0.047310 0.751907 0.303936 C\n0.047310 0.748093 0.803936 C\n0.952690 0.248093 0.696064 C\n0.893028 0.146826 0.365593 C\n0.106972 0.646826 0.134407 C\n0.106972 0.853174 0.634407 C\n0.893028 0.353174 0.865593 C\n0.982577 0.011866 0.156354 C\n0.017423 0.511866 0.343646 C\n0.017423 0.988134 0.843646 C\n0.982577 0.488134 0.656354 C\n0.174857 0.110487 0.173447 C\n0.825143 0.610487 0.326553 C\n0.825143 0.889513 0.826553 C\n0.174857 0.389513 0.673447 C\n0.213508 0.105332 0.664128 S\n0.786492 0.605332 0.835872 S\n0.786492 0.894668 0.335872 S\n0.213508 0.394668 0.164128 S\n0.393966 0.132795 0.464239 S\n0.606034 0.632795 0.035761 S\n0.606034 0.867205 0.535761 S\n0.393966 0.367205 0.964239 S\n0.117946 0.239553 0.414905 S\n0.882054 0.739553 0.085095 S\n0.882054 0.760447 0.585095 S\n0.117946 0.260447 0.914905 S\n0.140077 0.003125 0.379742 S\n0.859923 0.503125 0.120258 S\n0.859923 0.996875 0.620258 S\n0.140077 0.496875 0.879742 S\n0.275377 0.873063 0.908284 F\n0.724623 0.373063 0.591716 F\n0.724623 0.126937 0.091716 F\n0.275377 0.626937 0.408284 F\n0.179071 0.869431 0.049186 F\n0.820929 0.369431 0.450814 F\n0.820929 0.130569 0.950814 F\n0.179071 0.630569 0.549186 F\n0.334605 0.947248 0.066514 F\n0.665395 0.447248 0.433486 F\n0.665395 0.052752 0.933486 F\n0.334605 0.552752 0.566514 F\n0.340037 0.799542 0.065273 F\n0.659963 0.299542 0.434727 F\n0.659963 0.200458 0.934727 F\n0.340037 0.700458 0.565273 F\n",
"nsites": 184,
"nelements": 7,
"elements": [
"Cu",
"B",
"P",
"H",
"C",
"S",
"F"
],
"chemical_system": "B-C-Cu-F-H-P-S",
"density": 1.3844603130150794,
"density_atomic": 0.0733615954930731,
"volume": 2508.12429532525,
"volume_molar": 8.208846494578514,
"formula_full": "Cu4 B4 P16 H96 C32 S16 F16",
"formula_reduced": "CuBP4H24C8(SF)4",
"formula_anonymous": "ABC4D4E4F8G24",
"energy": -960.2813068000002,
"energy_per_atom": -5.2189201456521745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.8413068,
"band_gap": 3.1191,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1849489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.673000Z",
"spacegroup": 14
},
{
"id": "mp-698491",
"created_at": "2022-09-04T14:41:28.527228Z",
"structure_string": "Na2 Ca4 Al8 H16 C8 Cl2 O40\n1.0\n11.328335 0.000000 0.000000\n0.000000 11.328335 0.000000\n0.000000 0.000000 6.618889\nNa Ca Al H C Cl O\n2 4 8 16 8 2 40\ndirect\n0.500000 0.000000 0.067417 Na\n0.000000 0.500000 0.932583 Na\n0.250000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.750000 0.750000 0.000000 Ca\n0.750000 0.250000 0.000000 Ca\n0.654929 0.345071 0.500000 Al\n0.654929 0.654929 0.500000 Al\n0.345071 0.345071 0.500000 Al\n0.345071 0.654929 0.500000 Al\n0.845071 0.154929 0.500000 Al\n0.845071 0.845071 0.500000 Al\n0.154929 0.154929 0.500000 Al\n0.154929 0.845071 0.500000 Al\n0.500000 0.689553 0.261991 H\n0.500000 0.310447 0.261991 H\n0.189553 0.000000 0.261991 H\n0.810447 0.000000 0.261991 H\n0.000000 0.810447 0.738009 H\n0.000000 0.189553 0.738009 H\n0.310447 0.500000 0.738009 H\n0.689553 0.500000 0.738009 H\n0.628624 0.128624 0.421207 H\n0.628624 0.871376 0.421207 H\n0.371376 0.128624 0.421207 H\n0.371376 0.871376 0.421207 H\n0.871376 0.371376 0.578793 H\n0.871376 0.628624 0.578793 H\n0.128624 0.371376 0.578793 H\n0.128624 0.628624 0.578793 H\n0.500000 0.264381 0.843960 C\n0.500000 0.735619 0.843960 C\n0.764381 0.000000 0.843960 C\n0.235619 0.000000 0.843960 C\n0.000000 0.235619 0.156040 C\n0.000000 0.764381 0.156040 C\n0.735619 0.500000 0.156040 C\n0.264381 0.500000 0.156040 C\n0.500000 0.000000 0.522299 Cl\n0.000000 0.500000 0.477701 Cl\n0.500000 0.657769 0.400030 O\n0.500000 0.342231 0.400030 O\n0.157769 0.000000 0.400030 O\n0.842231 0.000000 0.400030 O\n0.000000 0.842231 0.599970 O\n0.000000 0.157769 0.599970 O\n0.342231 0.500000 0.599970 O\n0.657769 0.500000 0.599970 O\n0.688895 0.188895 0.391947 O\n0.688895 0.811105 0.391947 O\n0.311105 0.188895 0.391947 O\n0.311105 0.811105 0.391947 O\n0.811105 0.311105 0.608053 O\n0.811105 0.688895 0.608053 O\n0.188895 0.311105 0.608053 O\n0.188895 0.688895 0.608053 O\n0.710850 0.399815 0.240813 O\n0.710850 0.600185 0.240813 O\n0.289150 0.399815 0.240813 O\n0.289150 0.600185 0.240813 O\n0.899815 0.210850 0.240813 O\n0.899815 0.789150 0.240813 O\n0.100185 0.210850 0.240813 O\n0.100185 0.789150 0.240813 O\n0.789150 0.100185 0.759187 O\n0.789150 0.899815 0.759187 O\n0.210850 0.100185 0.759187 O\n0.210850 0.899815 0.759187 O\n0.600185 0.289150 0.759187 O\n0.600185 0.710850 0.759187 O\n0.399815 0.289150 0.759187 O\n0.399815 0.710850 0.759187 O\n0.500000 0.215981 0.019446 O\n0.500000 0.784019 0.019446 O\n0.715981 0.000000 0.019446 O\n0.284019 0.000000 0.019446 O\n0.000000 0.284019 0.980554 O\n0.000000 0.715981 0.980554 O\n0.784019 0.500000 0.980554 O\n0.215981 0.500000 0.980554 O\n",
"nsites": 80,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Ca-Cl-H-Na-O",
"density": 2.4343575591235536,
"density_atomic": 0.09418304387528956,
"volume": 849.4097950999574,
"volume_molar": 6.394081686268376,
"formula_full": "Na2 Ca4 Al8 H16 C8 Cl2 O40",
"formula_reduced": "NaCa2Al4H8C4ClO20",
"formula_anonymous": "ABC2D4E4F8G20",
"energy": -554.6119701599999,
"energy_per_atom": -6.932649626999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.90397016,
"band_gap": 5.1711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.575000Z",
"spacegroup": 129
}
]
}