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=density_atomic&page=12094",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=12092",
"results": [
{
"id": "mp-756433",
"created_at": "2022-09-04T14:48:27.189345Z",
"structure_string": "Li5 Co7 O12\n1.0\n4.363894 2.506427 0.000000\n-4.363894 2.506427 0.000000\n0.000000 1.606831 9.518007\nLi Co O\n5 7 12\ndirect\n0.834149 0.663707 0.759082 Li\n0.668712 0.836415 0.241184 Li\n0.336293 0.165851 0.240918 Li\n0.163585 0.331288 0.758816 Li\n0.082490 0.917510 0.000000 Li\n0.919011 0.080989 0.500000 Co\n0.004039 0.514180 0.241042 Co\n0.749319 0.250681 0.000000 Co\n0.485820 0.995961 0.758958 Co\n0.580403 0.419597 0.500000 Co\n0.417169 0.582831 0.000000 Co\n0.251331 0.748669 0.500000 Co\n0.048648 0.241629 0.116073 O\n0.758371 0.951352 0.883927 O\n0.884906 0.390358 0.614133 O\n0.609642 0.115094 0.385867 O\n0.699927 0.523194 0.116155 O\n0.476806 0.300073 0.883845 O\n0.521850 0.705253 0.616448 O\n0.294747 0.478150 0.383552 O\n0.398014 0.873344 0.112499 O\n0.126656 0.601986 0.887501 O\n0.219947 0.031835 0.618300 O\n0.968165 0.780053 0.381700 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 5.098014773993832,
"density_atomic": 0.11526726086648945,
"volume": 208.21176645984906,
"volume_molar": 5.224502356289407,
"formula_full": "Li5 Co7 O12",
"formula_reduced": "Li5Co7O12",
"formula_anonymous": "A5B7C12",
"energy": -153.73936884,
"energy_per_atom": -6.405807035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.02936884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0017933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.011000Z",
"spacegroup": 5
},
{
"id": "mp-778110",
"created_at": "2022-09-04T14:45:19.787889Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.006380 0.000000 0.000000\n-0.008387 -8.669106 0.000000\n1.621296 2.784841 19.188713\nLi Mn Cr O\n32 13 3 48\ndirect\n0.992694 0.168138 0.249739 Li\n0.875718 0.375662 0.375242 Li\n0.749782 0.250087 0.000266 Li\n0.745705 0.920563 0.000662 Li\n0.992507 0.168209 0.749655 Li\n0.755865 0.580502 0.499077 Li\n0.874340 0.374515 0.874769 Li\n0.746466 0.249353 0.499599 Li\n0.742712 0.919914 0.500727 Li\n0.624805 0.125067 0.125054 Li\n0.756588 0.579824 0.000428 Li\n0.507758 0.332698 0.250574 Li\n0.624417 0.125661 0.625040 Li\n0.501712 0.999063 0.250442 Li\n0.493646 0.668207 0.249908 Li\n0.511054 0.331622 0.750789 Li\n0.379276 0.875735 0.374669 Li\n0.499226 0.001009 0.749658 Li\n0.250057 0.750567 0.000208 Li\n0.491726 0.667201 0.749852 Li\n0.244730 0.419955 0.000332 Li\n0.371948 0.875579 0.875282 Li\n0.256289 0.081306 0.499806 Li\n0.252092 0.748105 0.499738 Li\n0.124924 0.625100 0.125055 Li\n0.245457 0.419738 0.499326 Li\n0.005232 0.832742 0.249960 Li\n0.254369 0.079519 0.999626 Li\n0.124579 0.627134 0.624804 Li\n0.998523 0.498930 0.249595 Li\n0.009260 0.831353 0.749948 Li\n0.997216 0.499973 0.750416 Li\n0.873783 0.041579 0.374365 Mn\n0.877429 0.042781 0.875882 Mn\n0.625783 0.791511 0.125171 Mn\n0.624467 0.458543 0.125207 Mn\n0.625972 0.791283 0.624871 Mn\n0.624166 0.459075 0.624707 Mn\n0.377065 0.541289 0.375370 Mn\n0.373328 0.208577 0.374920 Mn\n0.372886 0.539909 0.874253 Mn\n0.375015 0.208399 0.875039 Mn\n0.124765 0.958568 0.125088 Mn\n0.125870 0.291506 0.125142 Mn\n0.125254 0.957606 0.624996 Mn\n0.881647 0.710295 0.374843 Cr\n0.867557 0.709284 0.875352 Cr\n0.125768 0.295450 0.624849 Cr\n0.963661 0.106777 0.069039 O\n0.927872 0.784993 0.068933 O\n0.927411 0.427555 0.068001 O\n0.967708 0.106029 0.569193 O\n0.822456 0.964965 0.180748 O\n0.822706 0.322437 0.181811 O\n0.927779 0.784810 0.569184 O\n0.927517 0.425418 0.568440 O\n0.786247 0.643364 0.180921 O\n0.710946 0.861156 0.317851 O\n0.822382 0.964845 0.680939 O\n0.817383 0.323833 0.682596 O\n0.675126 0.535329 0.318919 O\n0.676600 0.178798 0.318081 O\n0.787046 0.643261 0.680946 O\n0.720658 0.855859 0.819182 O\n0.463838 0.606519 0.068970 O\n0.569284 0.713889 0.431260 O\n0.571667 0.072310 0.432039 O\n0.673424 0.532598 0.818419 O\n0.677142 0.177389 0.818081 O\n0.427889 0.927443 0.068089 O\n0.428114 0.285192 0.069032 O\n0.538546 0.392228 0.431188 O\n0.462938 0.606635 0.569331 O\n0.572516 0.712932 0.930730 O\n0.572593 0.072308 0.931733 O\n0.322510 0.822562 0.181749 O\n0.322092 0.464731 0.180845 O\n0.427709 0.927372 0.568331 O\n0.433666 0.286095 0.568354 O\n0.535950 0.393060 0.930740 O\n0.286116 0.143308 0.180878 O\n0.213239 0.355619 0.319116 O\n0.322937 0.821649 0.681975 O\n0.321032 0.461676 0.680670 O\n0.175685 0.675232 0.317997 O\n0.177584 0.035045 0.319085 O\n0.284189 0.142233 0.680920 O\n0.211627 0.355617 0.818715 O\n0.077590 0.569632 0.433245 O\n0.072160 0.215087 0.431193 O\n0.179129 0.676757 0.817722 O\n0.178651 0.034908 0.819134 O\n0.031704 0.893749 0.430982 O\n0.073362 0.574688 0.931662 O\n0.072278 0.216093 0.930858 O\n0.037912 0.897324 0.931867 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.709199516446395,
"density_atomic": 0.1152729112866458,
"volume": 832.8062415399537,
"volume_molar": 5.224246262875167,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.76078364,
"energy_per_atom": -6.851674829583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.10378364,
"band_gap": 1.0171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.1326387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.329000Z",
"spacegroup": 1
},
{
"id": "mp-695987",
"created_at": "2022-09-04T14:40:16.946583Z",
"structure_string": "Mg4 H40 C4 O32\n1.0\n7.679901 0.000000 0.000000\n0.000000 7.293142 0.000000\n0.000000 2.509000 12.390339\nMg H C O\n4 40 4 32\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.628487 0.639152 0.144272 H\n0.128487 0.360848 0.355728 H\n0.371513 0.360848 0.855728 H\n0.871513 0.639152 0.644272 H\n0.559069 0.259733 0.858371 H\n0.059069 0.740267 0.641629 H\n0.440931 0.740267 0.141629 H\n0.940931 0.259733 0.358371 H\n0.712789 0.558552 0.827565 H\n0.212789 0.441448 0.672435 H\n0.287211 0.441448 0.172435 H\n0.787211 0.558552 0.327565 H\n0.219644 0.296833 0.101662 H\n0.719644 0.703167 0.398338 H\n0.780356 0.703167 0.898338 H\n0.280356 0.296833 0.601662 H\n0.659542 0.907922 0.058879 H\n0.159542 0.092078 0.441121 H\n0.340458 0.092078 0.941121 H\n0.840458 0.907922 0.558879 H\n0.700112 0.119006 0.076404 H\n0.200112 0.880994 0.423596 H\n0.299888 0.880994 0.923596 H\n0.799888 0.119006 0.576404 H\n0.669696 0.034400 0.309185 H\n0.169696 0.965600 0.190815 H\n0.330304 0.965600 0.690815 H\n0.830304 0.034400 0.809185 H\n0.500371 0.096012 0.695430 H\n0.000371 0.903988 0.804570 H\n0.499629 0.903988 0.304570 H\n0.999629 0.096012 0.195430 H\n0.394378 0.625303 0.558571 H\n0.894378 0.374697 0.941429 H\n0.605622 0.374697 0.441429 H\n0.105622 0.625303 0.058571 H\n0.574829 0.643093 0.615794 H\n0.074829 0.356907 0.884206 H\n0.425171 0.356907 0.384206 H\n0.925171 0.643093 0.115794 H\n0.748454 0.347128 0.692056 C\n0.248454 0.652872 0.807944 C\n0.251546 0.652872 0.307944 C\n0.751546 0.347128 0.192056 C\n0.722388 0.519087 0.705595 O\n0.222388 0.480913 0.794405 O\n0.277612 0.480913 0.294405 O\n0.777612 0.519087 0.205595 O\n0.841379 0.318712 0.611621 O\n0.341379 0.681288 0.888379 O\n0.158621 0.681288 0.388379 O\n0.658621 0.318712 0.111621 O\n0.680107 0.208177 0.759331 O\n0.180107 0.791823 0.740669 O\n0.319893 0.791823 0.240669 O\n0.819893 0.208177 0.259331 O\n0.535386 0.707050 0.092839 O\n0.035386 0.292950 0.407161 O\n0.464614 0.292950 0.907161 O\n0.964614 0.707050 0.592839 O\n0.721420 0.581212 0.903971 O\n0.221420 0.418788 0.596029 O\n0.278580 0.418788 0.096029 O\n0.778580 0.581212 0.403971 O\n0.752640 0.010075 0.547779 O\n0.252640 0.989925 0.952221 O\n0.247360 0.989925 0.452221 O\n0.747360 0.010075 0.047779 O\n0.593033 0.935489 0.352054 O\n0.093033 0.064511 0.147946 O\n0.406967 0.064511 0.647946 O\n0.906967 0.935489 0.852054 O\n0.491920 0.712046 0.561806 O\n0.991920 0.287954 0.938194 O\n0.508080 0.287954 0.438194 O\n0.008080 0.712046 0.061806 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6690829991623417,
"density_atomic": 0.11527536525313796,
"volume": 693.990427393786,
"volume_molar": 5.224135049822424,
"formula_full": "Mg4 H40 C4 O32",
"formula_reduced": "MgH10CO8",
"formula_anonymous": "ABC8D10",
"energy": -462.26622125,
"energy_per_atom": -5.778327765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.28222125,
"band_gap": 4.5296,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000815,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.476000Z",
"spacegroup": 14
},
{
"id": "mp-530274",
"created_at": "2022-09-04T14:39:24.855033Z",
"structure_string": "Al23 B50\n1.0\n6.116707 0.000000 0.000000\n-1.126292 10.088596 0.000000\n-0.976970 -1.189359 10.261999\nAl B\n23 50\ndirect\n0.843269 0.526498 0.606011 Al\n0.767417 0.278949 0.392448 Al\n0.442169 0.320424 0.598448 Al\n0.692738 0.045947 0.197959 Al\n0.357132 0.082801 0.393799 Al\n0.609813 0.799619 0.992503 Al\n0.039254 0.119314 0.599527 Al\n0.281635 0.840992 0.197268 Al\n0.532633 0.566137 0.800329 Al\n0.960746 0.880686 0.400473 Al\n0.195451 0.602886 0.995177 Al\n0.879056 0.638200 0.197844 Al\n0.642868 0.917199 0.606201 Al\n0.120944 0.361800 0.802156 Al\n0.804549 0.397114 0.004823 Al\n0.557831 0.679576 0.401552 Al\n0.718365 0.159008 0.802732 Al\n0.467367 0.433863 0.199671 Al\n0.232583 0.721051 0.607552 Al\n0.390187 0.200381 0.007497 Al\n0.156731 0.473502 0.393989 Al\n0.307262 0.954053 0.802041 Al\n0.000000 0.000000 0.000000 Al\n0.221677 0.492095 0.634313 B\n0.139496 0.586451 0.766477 B\n0.380137 0.306384 0.366599 B\n0.059849 0.345957 0.567475 B\n0.139408 0.253358 0.433516 B\n0.298940 0.066135 0.166283 B\n0.383075 0.972044 0.034811 B\n0.819697 0.292799 0.633464 B\n0.740779 0.384723 0.767655 B\n0.979756 0.105934 0.366278 B\n0.059953 0.012721 0.233126 B\n0.219368 0.826467 0.966417 B\n0.297721 0.733502 0.833109 B\n0.739686 0.052247 0.434183 B\n0.659950 0.145948 0.566093 B\n0.901084 0.864374 0.168435 B\n0.979543 0.773272 0.033196 B\n0.420502 0.093860 0.633365 B\n0.340221 0.187192 0.766029 B\n0.659779 0.812808 0.233971 B\n0.579498 0.906140 0.366635 B\n0.820206 0.625701 0.966000 B\n0.899701 0.532993 0.833133 B\n0.340050 0.854052 0.433907 B\n0.260314 0.947753 0.565817 B\n0.580146 0.572641 0.034329 B\n0.499397 0.666271 0.166178 B\n0.940047 0.987279 0.766874 B\n0.259221 0.615277 0.232345 B\n0.180303 0.707201 0.366536 B\n0.020244 0.894066 0.633722 B\n0.500603 0.333729 0.833822 B\n0.419854 0.427359 0.965671 B\n0.179794 0.374299 0.034000 B\n0.100299 0.467007 0.166867 B\n0.860592 0.746642 0.566484 B\n0.940151 0.654043 0.432525 B\n0.020457 0.226728 0.966804 B\n0.619863 0.693616 0.633401 B\n0.542310 0.786523 0.767207 B\n0.098916 0.135626 0.831565 B\n0.778323 0.507905 0.365687 B\n0.860504 0.413549 0.233523 B\n0.542065 0.453444 0.434120 B\n0.457935 0.546556 0.565880 B\n0.780632 0.173533 0.033583 B\n0.702279 0.266498 0.166891 B\n0.616925 0.027956 0.965189 B\n0.457690 0.213477 0.232793 B\n0.701060 0.933865 0.833717 B\n",
"nsites": 73,
"nelements": 2,
"elements": [
"Al",
"B"
],
"chemical_system": "Al-B",
"density": 3.0447233779646257,
"density_atomic": 0.11527695163795758,
"volume": 633.2575502973577,
"volume_molar": 5.224063157840368,
"formula_full": "Al23 B50",
"formula_reduced": "Al23B50",
"formula_anonymous": "A23B50",
"energy": -424.10219518,
"energy_per_atom": -5.809619112054794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.10219518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.217000Z",
"spacegroup": 2
},
{
"id": "mp-1189725",
"created_at": "2022-09-04T14:42:43.901371Z",
"structure_string": "Li8 H4 N4\n1.0\n0.000000 3.600492 0.000000\n0.000000 0.000000 4.917451\n7.839227 0.000000 0.000000\nLi H N\n8 4 4\ndirect\n0.250000 0.035737 0.601817 Li\n0.250000 0.464263 0.101817 Li\n0.750000 0.964263 0.398183 Li\n0.750000 0.535737 0.898183 Li\n0.250000 0.590006 0.702275 Li\n0.250000 0.909994 0.202275 Li\n0.750000 0.409994 0.297725 Li\n0.750000 0.090006 0.797725 Li\n0.250000 0.106919 0.921538 H\n0.250000 0.393081 0.421538 H\n0.750000 0.893081 0.078462 H\n0.750000 0.606919 0.578462 H\n0.250000 0.285832 0.852496 N\n0.250000 0.214168 0.352496 N\n0.750000 0.714168 0.147504 N\n0.750000 0.785832 0.647504 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.3828698384653209,
"density_atomic": 0.11527757999372312,
"volume": 138.7954188565652,
"volume_molar": 5.224034682483712,
"formula_full": "Li8 H4 N4",
"formula_reduced": "Li2HN",
"formula_anonymous": "ABC2",
"energy": -71.52632527,
"energy_per_atom": -4.470395329375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.08232527,
"band_gap": 2.0831,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.753000Z",
"spacegroup": 62
},
{
"id": "mp-760697",
"created_at": "2022-09-04T14:39:42.266901Z",
"structure_string": "Ga2 H14 N4 F8\n1.0\n3.426237 5.358088 0.000000\n-3.426237 5.358088 0.000000\n0.000000 3.694210 6.615059\nGa H N F\n2 14 4 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.791713 0.791713 0.926612 H\n0.528921 0.528921 0.766452 H\n0.804668 0.563893 0.663482 H\n0.563893 0.804668 0.663482 H\n0.384071 0.141123 0.856485 H\n0.141123 0.384071 0.856485 H\n0.636647 0.636647 0.511263 H\n0.363353 0.363353 0.488737 H\n0.615929 0.858877 0.143515 H\n0.858877 0.615929 0.143515 H\n0.436107 0.195332 0.336518 H\n0.195332 0.436107 0.336518 H\n0.471079 0.471079 0.233548 H\n0.208287 0.208287 0.073388 H\n0.208489 0.208489 0.938051 N\n0.631732 0.631732 0.649156 N\n0.368268 0.368268 0.350844 N\n0.791511 0.791511 0.061949 N\n0.724270 0.275730 0.000000 F\n0.275730 0.724270 0.000000 F\n0.930716 0.930716 0.302534 F\n0.662737 0.056755 0.649756 F\n0.056755 0.662737 0.649756 F\n0.943245 0.337263 0.350244 F\n0.337263 0.943245 0.350244 F\n0.069284 0.069284 0.697466 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ga",
"H",
"N",
"F"
],
"chemical_system": "F-Ga-H-N",
"density": 2.4720198300828256,
"density_atomic": 0.11528347814660864,
"volume": 242.87955611810878,
"volume_molar": 5.2237674095341795,
"formula_full": "Ga2 H14 N4 F8",
"formula_reduced": "GaH7(NF2)2",
"formula_anonymous": "AB2C4D7",
"energy": -142.8136204,
"energy_per_atom": -5.100486442857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.6736204,
"band_gap": 5.0153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.038000Z",
"spacegroup": 12
},
{
"id": "mp-777884",
"created_at": "2022-09-04T14:39:27.658830Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-4.999655 0.000000 0.000000\n-0.037305 -8.677327 0.000000\n1.624754 2.783986 19.194087\nLi Mn Cr O\n32 13 3 48\ndirect\n0.991585 0.168448 0.249443 Li\n0.875486 0.374579 0.375122 Li\n0.749710 0.250036 0.000073 Li\n0.745747 0.920398 0.000540 Li\n0.991475 0.168259 0.750177 Li\n0.755542 0.579774 0.499931 Li\n0.874633 0.374648 0.874818 Li\n0.751359 0.250263 0.499961 Li\n0.744801 0.920558 0.500884 Li\n0.624764 0.125088 0.125016 Li\n0.756156 0.579888 0.000111 Li\n0.507115 0.331589 0.250433 Li\n0.627134 0.124433 0.624831 Li\n0.500330 0.000273 0.249967 Li\n0.493981 0.668459 0.249907 Li\n0.508678 0.334338 0.750576 Li\n0.376996 0.874307 0.374851 Li\n0.500142 0.000068 0.750047 Li\n0.250064 0.750173 0.000077 Li\n0.490217 0.665610 0.749227 Li\n0.244972 0.419991 0.000196 Li\n0.372852 0.875604 0.875184 Li\n0.255067 0.080831 0.499491 Li\n0.249726 0.749670 0.500023 Li\n0.124882 0.625047 0.125027 Li\n0.242299 0.419239 0.499646 Li\n0.006135 0.831385 0.249951 Li\n0.254118 0.079676 0.999485 Li\n0.125214 0.624453 0.625131 Li\n0.000149 0.499868 0.249932 Li\n0.008749 0.831604 0.749926 Li\n0.000784 0.500105 0.749879 Li\n0.872812 0.707155 0.374365 Mn\n0.877014 0.042782 0.875721 Mn\n0.625700 0.791411 0.125020 Mn\n0.624585 0.458450 0.125004 Mn\n0.625090 0.791526 0.625106 Mn\n0.626141 0.460153 0.625696 Mn\n0.374901 0.541650 0.375001 Mn\n0.375481 0.210145 0.375579 Mn\n0.373480 0.540028 0.874344 Mn\n0.374927 0.208453 0.874957 Mn\n0.124627 0.958486 0.124955 Mn\n0.125781 0.291428 0.124950 Mn\n0.122853 0.957077 0.624356 Mn\n0.880917 0.040238 0.374914 Cr\n0.868165 0.709025 0.875137 Cr\n0.131981 0.290162 0.624927 Cr\n0.963592 0.106977 0.069094 O\n0.928379 0.785200 0.068997 O\n0.927560 0.427476 0.067959 O\n0.961907 0.102699 0.568175 O\n0.821838 0.964741 0.180990 O\n0.822704 0.322494 0.181960 O\n0.928302 0.784295 0.569094 O\n0.926021 0.426523 0.568086 O\n0.786494 0.642933 0.180849 O\n0.711763 0.853410 0.318339 O\n0.821166 0.964915 0.681052 O\n0.822016 0.323270 0.681973 O\n0.678042 0.534344 0.318976 O\n0.675724 0.176555 0.317821 O\n0.787665 0.644134 0.681146 O\n0.719577 0.856608 0.819244 O\n0.463857 0.606760 0.069006 O\n0.570891 0.714784 0.430940 O\n0.571685 0.073699 0.432091 O\n0.674419 0.533184 0.818712 O\n0.677159 0.177513 0.818009 O\n0.427811 0.927418 0.068078 O\n0.428545 0.285288 0.069043 O\n0.537327 0.394052 0.431044 O\n0.463506 0.607454 0.569100 O\n0.571876 0.712804 0.930991 O\n0.572554 0.072443 0.931928 O\n0.322465 0.822582 0.181923 O\n0.321781 0.464697 0.180934 O\n0.427513 0.927683 0.568068 O\n0.426311 0.287307 0.569237 O\n0.536383 0.392730 0.930945 O\n0.286133 0.143090 0.180909 O\n0.213259 0.357393 0.319031 O\n0.322970 0.822512 0.682060 O\n0.326184 0.467252 0.681559 O\n0.177269 0.677677 0.318003 O\n0.176053 0.037278 0.318990 O\n0.281548 0.143363 0.680857 O\n0.212088 0.355923 0.818898 O\n0.072635 0.572365 0.431970 O\n0.075862 0.217123 0.431600 O\n0.179361 0.676813 0.817860 O\n0.179033 0.035226 0.819035 O\n0.032047 0.893155 0.430820 O\n0.073653 0.574298 0.931992 O\n0.071798 0.215802 0.930928 O\n0.037955 0.896926 0.931788 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.709630947680401,
"density_atomic": 0.11528631912144773,
"volume": 832.7093859148139,
"volume_molar": 5.22363868140851,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.8380645000001,
"energy_per_atom": -6.852479838541668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.1810645,
"band_gap": 1.2401000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.1673477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.065000Z",
"spacegroup": 1
},
{
"id": "mp-1222767",
"created_at": "2022-09-04T14:47:40.613819Z",
"structure_string": "Li2 Al1 Co1 O4\n1.0\n1.437096 4.883188 0.000000\n-1.437096 4.883188 0.000000\n0.000000 0.839100 4.943977\nLi Al Co O\n2 1 1 4\ndirect\n0.747267 0.747267 0.250140 Li\n0.252733 0.252733 0.749860 Li\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Co\n0.611908 0.611908 0.639152 O\n0.109620 0.109620 0.117387 O\n0.388092 0.388092 0.360848 O\n0.890380 0.890380 0.882613 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 3.9196953008644235,
"density_atomic": 0.1152907128224293,
"volume": 69.38980429691328,
"volume_molar": 5.223439609810808,
"formula_full": "Li2 Al1 Co1 O4",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
"energy": -53.58623596,
"energy_per_atom": -6.698279495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.20023596,
"band_gap": 0.7431000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.239000Z",
"spacegroup": 12
},
{
"id": "mp-560121",
"created_at": "2022-09-04T14:45:15.873099Z",
"structure_string": "H40 C8 N8 O24\n1.0\n7.363055 0.000000 0.000000\n0.000000 8.772175 0.000000\n0.000000 0.000000 10.742737\nH C N O\n40 8 8 24\ndirect\n0.632787 0.367542 0.466592 H\n0.867213 0.867542 0.466592 H\n0.662605 0.448335 0.061268 H\n0.018378 0.378012 0.765269 H\n0.632787 0.867542 0.033408 H\n0.701494 0.008295 0.938441 H\n0.018378 0.878012 0.734731 H\n0.309433 0.663761 0.065980 H\n0.809433 0.336239 0.565980 H\n0.690567 0.836239 0.565980 H\n0.162605 0.051665 0.938732 H\n0.132787 0.132458 0.533408 H\n0.701494 0.508295 0.561559 H\n0.309433 0.163761 0.434020 H\n0.809433 0.836239 0.934020 H\n0.190567 0.663761 0.434020 H\n0.837395 0.948335 0.061268 H\n0.201494 0.491705 0.061559 H\n0.867213 0.367542 0.033408 H\n0.201494 0.991705 0.438441 H\n0.798506 0.508295 0.938441 H\n0.337395 0.051665 0.561268 H\n0.981622 0.621988 0.234731 H\n0.190567 0.163761 0.065980 H\n0.690567 0.336239 0.934020 H\n0.367213 0.632458 0.533408 H\n0.298506 0.991705 0.061559 H\n0.837395 0.448335 0.438732 H\n0.367213 0.132458 0.966592 H\n0.298506 0.491705 0.438441 H\n0.337395 0.551665 0.938732 H\n0.518378 0.121988 0.234731 H\n0.981622 0.121988 0.265269 H\n0.798506 0.008295 0.561559 H\n0.481622 0.878012 0.765269 H\n0.162605 0.551665 0.561268 H\n0.481622 0.378012 0.734731 H\n0.132787 0.632458 0.966592 H\n0.662605 0.948335 0.438732 H\n0.518378 0.621988 0.265269 H\n0.489659 0.844853 0.251474 C\n0.510341 0.655147 0.751474 C\n0.989659 0.155147 0.751474 C\n0.489659 0.344853 0.248526 C\n0.989659 0.655147 0.748526 C\n0.010341 0.344853 0.251474 C\n0.010341 0.844853 0.248526 C\n0.510341 0.155147 0.748526 C\n0.745731 0.915826 0.991162 N\n0.745731 0.415826 0.508838 N\n0.245731 0.084174 0.491162 N\n0.754269 0.415826 0.991162 N\n0.245731 0.584174 0.008838 N\n0.254269 0.584174 0.491162 N\n0.754269 0.915826 0.508838 N\n0.254269 0.084174 0.008838 N\n0.968945 0.219846 0.317851 O\n0.483055 0.528564 0.807756 O\n0.531055 0.219846 0.182149 O\n0.929838 0.668269 0.859828 O\n0.429838 0.331731 0.359828 O\n0.031055 0.780154 0.682149 O\n0.570162 0.668269 0.640172 O\n0.016945 0.028564 0.807756 O\n0.070162 0.831731 0.359828 O\n0.429838 0.831731 0.140172 O\n0.968945 0.719846 0.182149 O\n0.516945 0.971436 0.307756 O\n0.031055 0.280154 0.817851 O\n0.929838 0.168269 0.640172 O\n0.468945 0.780154 0.817851 O\n0.570162 0.168269 0.859828 O\n0.483055 0.028564 0.692244 O\n0.468945 0.280154 0.682149 O\n0.983055 0.971436 0.192244 O\n0.983055 0.471436 0.307756 O\n0.516945 0.471436 0.192244 O\n0.070162 0.331731 0.140172 O\n0.531055 0.719846 0.317851 O\n0.016945 0.528564 0.692244 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5135257019984254,
"density_atomic": 0.11529479774869195,
"volume": 693.8734579714168,
"volume_molar": 5.22325454191477,
"formula_full": "H40 C8 N8 O24",
"formula_reduced": "H5CNO3",
"formula_anonymous": "ABC3D5",
"energy": -487.59898772,
"energy_per_atom": -6.0949873465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.22298772,
"band_gap": 5.0726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.476000Z",
"spacegroup": 56
},
{
"id": "mp-1197595",
"created_at": "2022-09-04T14:45:14.741516Z",
"structure_string": "Cr2 H40 N4 O12 F10\n1.0\n6.223871 3.507456 -0.026429\n-6.223871 3.507456 0.026429\n-0.077205 0.000000 13.509106\nCr H N O F\n2 40 4 12 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.666927 0.337545 0.902027 H\n0.337545 0.666927 0.597973 H\n0.333073 0.662455 0.097973 H\n0.662455 0.333073 0.402027 H\n0.520030 0.316368 0.797655 H\n0.316368 0.520030 0.702345 H\n0.479970 0.683632 0.202345 H\n0.683632 0.479970 0.297655 H\n0.683888 0.207944 0.799343 H\n0.207944 0.683888 0.700657 H\n0.316112 0.792056 0.200657 H\n0.792056 0.316112 0.299343 H\n0.796530 0.483344 0.797596 H\n0.483344 0.796530 0.702404 H\n0.203470 0.516656 0.202404 H\n0.516656 0.203470 0.297596 H\n0.768467 0.576794 0.559709 H\n0.576794 0.768467 0.940291 H\n0.231533 0.423206 0.440291 H\n0.423206 0.231533 0.059709 H\n0.906829 0.731280 0.652705 H\n0.731280 0.906829 0.847295 H\n0.093171 0.268720 0.347295 H\n0.268720 0.093171 0.152705 H\n0.807551 0.217294 0.557512 H\n0.217294 0.807551 0.942488 H\n0.192449 0.782706 0.442488 H\n0.782706 0.192449 0.057512 H\n0.827392 0.092291 0.653978 H\n0.092291 0.827392 0.846022 H\n0.172608 0.907709 0.346022 H\n0.907709 0.172608 0.153978 H\n0.268341 0.177944 0.653183 H\n0.177944 0.268341 0.846817 H\n0.731659 0.822056 0.346817 H\n0.822056 0.731659 0.153183 H\n0.421232 0.199647 0.559806 H\n0.199647 0.421232 0.940194 H\n0.578768 0.800353 0.440194 H\n0.800353 0.578768 0.059806 H\n0.666549 0.335888 0.824824 N\n0.335888 0.666549 0.675176 N\n0.333451 0.664112 0.175176 N\n0.664112 0.333451 0.324824 N\n0.835618 0.730269 0.587106 O\n0.730269 0.835618 0.912894 O\n0.164382 0.269731 0.412894 O\n0.269731 0.164382 0.087106 O\n0.895480 0.157741 0.586527 O\n0.157741 0.895480 0.913473 O\n0.104520 0.842259 0.413473 O\n0.842259 0.104520 0.086527 O\n0.267220 0.109480 0.587323 O\n0.109480 0.267220 0.912677 O\n0.732780 0.890520 0.412677 O\n0.890520 0.732780 0.087323 O\n0.663384 0.332323 0.529740 F\n0.332323 0.663384 0.970260 F\n0.336616 0.667677 0.470260 F\n0.667677 0.336616 0.029740 F\n0.007500 0.708747 0.749810 F\n0.708747 0.007500 0.750190 F\n0.992500 0.291253 0.250190 F\n0.291253 0.992500 0.249810 F\n0.300283 0.300283 0.750000 F\n0.699717 0.699717 0.250000 F\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Cr",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cr-F-H-N-O",
"density": 1.6394834077152005,
"density_atomic": 0.11529488304303817,
"volume": 589.7920029513923,
"volume_molar": 5.223250677787676,
"formula_full": "Cr2 H40 N4 O12 F10",
"formula_reduced": "CrH20N2O6F5",
"formula_anonymous": "AB2C5D6E20",
"energy": -363.28769251,
"energy_per_atom": -5.34246606632353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.98169251,
"band_gap": 4.1179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.481000Z",
"spacegroup": 15
},
{
"id": "mp-1120802",
"created_at": "2022-09-04T14:45:25.887640Z",
"structure_string": "Li12 Mn1 Co1 Ni10 O24\n1.0\n2.898423 5.028140 0.000000\n-2.898423 5.028140 0.000000\n0.000000 0.077658 14.282361\nLi Mn Co Ni O\n12 1 1 10 24\ndirect\n0.167875 0.167875 0.332613 Li\n0.669040 0.669040 0.334892 Li\n0.168439 0.661915 0.332876 Li\n0.661915 0.168439 0.332876 Li\n0.330960 0.330960 0.665108 Li\n0.832125 0.832125 0.667387 Li\n0.338085 0.831561 0.667124 Li\n0.831561 0.338085 0.667124 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Co\n0.166864 0.166864 0.833231 Ni\n0.667070 0.667070 0.834322 Ni\n0.166425 0.666264 0.833600 Ni\n0.666264 0.166425 0.833600 Ni\n0.332930 0.332930 0.165678 Ni\n0.833136 0.833136 0.166769 Ni\n0.333736 0.833575 0.166400 Ni\n0.833575 0.333736 0.166400 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.177317 0.177317 0.090388 O\n0.658456 0.658456 0.096702 O\n0.177660 0.648290 0.090812 O\n0.648290 0.177660 0.090812 O\n0.159164 0.159164 0.577556 O\n0.659603 0.659603 0.574908 O\n0.183303 0.661038 0.578979 O\n0.661038 0.183303 0.578979 O\n0.340397 0.340397 0.425092 O\n0.840836 0.840836 0.422444 O\n0.338962 0.816697 0.421021 O\n0.816697 0.338962 0.421021 O\n0.341544 0.341544 0.903298 O\n0.822683 0.822683 0.909612 O\n0.351710 0.822340 0.909188 O\n0.822340 0.351710 0.909188 O\n0.513079 0.979373 0.758859 O\n0.979373 0.513079 0.758859 O\n0.512054 0.512054 0.759905 O\n0.991631 0.991631 0.762969 O\n0.486921 0.020627 0.241141 O\n0.020627 0.486921 0.241141 O\n0.487946 0.487946 0.240095 O\n0.008369 0.008369 0.237031 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Mn-Ni-O",
"density": 4.6593315039812335,
"density_atomic": 0.11530339820421968,
"volume": 416.293021260178,
"volume_molar": 5.222864940488468,
"formula_full": "Li12 Mn1 Co1 Ni10 O24",
"formula_reduced": "Li12MnCo(Ni5O12)2",
"formula_anonymous": "ABC10D12E24",
"energy": -291.36933466,
"energy_per_atom": -6.070194472083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.16533466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9996381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.320000Z",
"spacegroup": 12
},
{
"id": "mp-755607",
"created_at": "2022-09-04T14:45:56.850134Z",
"structure_string": "Li10 Co4 Ni6 O20\n1.0\n-1.076034 4.942106 -0.172058\n-6.610393 -2.797555 6.882918\n2.382472 2.421285 6.903501\nLi Co Ni O\n10 4 6 20\ndirect\n0.999990 0.999996 0.500003 Li\n0.500002 0.500006 0.999994 Li\n0.595118 0.097653 0.306646 Li\n0.095146 0.597659 0.806646 Li\n0.404901 0.902342 0.693356 Li\n0.904862 0.402345 0.193351 Li\n0.702756 0.199668 0.587995 Li\n0.202788 0.699676 0.087975 Li\n0.297249 0.800334 0.412013 Li\n0.797227 0.300326 0.912019 Li\n0.796279 0.796699 0.896955 Co\n0.203732 0.203298 0.103062 Co\n0.296264 0.296694 0.396939 Co\n0.703747 0.703298 0.603032 Co\n0.499980 0.999995 0.999996 Ni\n0.599224 0.601180 0.295851 Ni\n0.400794 0.398827 0.704164 Ni\n0.999955 0.499997 0.499998 Ni\n0.099199 0.101181 0.795846 Ni\n0.900757 0.898822 0.204149 Ni\n0.622164 0.395832 0.445643 O\n0.122170 0.895828 0.945641 O\n0.377858 0.604175 0.554354 O\n0.877827 0.104168 0.054360 O\n0.062876 0.303354 0.629710 O\n0.562845 0.803346 0.129716 O\n0.937124 0.696643 0.370289 O\n0.437152 0.196647 0.870284 O\n0.992040 0.207309 0.337995 O\n0.492010 0.707291 0.838008 O\n0.007961 0.792693 0.662004 O\n0.507985 0.292713 0.161995 O\n0.259729 0.011797 0.227780 O\n0.759755 0.511798 0.727802 O\n0.740254 0.988193 0.772226 O\n0.240258 0.488208 0.272203 O\n0.345126 0.117148 0.541183 O\n0.845146 0.617145 0.041199 O\n0.654884 0.882858 0.458828 O\n0.154866 0.382858 0.958792 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.678148170144151,
"density_atomic": 0.11530838449388367,
"volume": 346.8958495565579,
"volume_molar": 5.222639087723438,
"formula_full": "Li10 Co4 Ni6 O20",
"formula_reduced": "Li5Co2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -245.19930374,
"energy_per_atom": -6.1299825935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.66130374,
"band_gap": 0.2273,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.628000Z",
"spacegroup": 2
}
]
}