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=volume_molar&page=119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=117",
"results": [
{
"id": "mp-1290640",
"created_at": "2022-09-04T14:45:14.757703Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.809296 0.176626 0.670798\n0.895888 7.745542 0.084630\n-2.942024 -0.134009 12.246359\nLi Mn Co O\n10 4 2 16\ndirect\n0.877302 0.246624 0.376318 Li\n0.372698 0.253378 0.873685 Li\n0.814120 0.375596 0.052962 Li\n0.313713 0.374938 0.552889 Li\n0.435886 0.124409 0.197038 Li\n0.936289 0.125065 0.697111 Li\n0.044852 0.888635 0.315668 Li\n0.545505 0.889267 0.812162 Li\n0.704501 0.610739 0.437838 Li\n0.205139 0.611372 0.934329 Li\n0.496381 0.003292 0.498394 Mn\n0.988300 0.008258 0.993427 Mn\n0.261733 0.491729 0.256576 Mn\n0.753618 0.496706 0.751604 Mn\n0.124988 0.750004 0.624998 Co\n0.625007 0.749998 0.125003 Co\n0.412721 0.166268 0.029281 O\n0.920981 0.162219 0.532773 O\n0.837302 0.333726 0.220721 O\n0.328982 0.337782 0.717224 O\n0.680802 0.664623 0.276898 O\n0.170438 0.670721 0.769371 O\n0.079532 0.829280 0.480625 O\n0.569222 0.835370 0.973105 O\n0.284381 0.442329 0.397155 O\n0.780443 0.448541 0.893356 O\n0.469535 0.051461 0.356644 O\n0.965634 0.057671 0.852847 O\n0.013271 0.927196 0.148963 O\n0.544378 0.917056 0.648935 O\n0.236743 0.572801 0.101040 O\n0.705603 0.582946 0.601062 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9358232055987514,
"density_atomic": 0.11439591290743807,
"volume": 279.7302734573426,
"volume_molar": 5.264297129979403,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.54718923,
"energy_per_atom": -6.6733496634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.60718923,
"band_gap": 0.1474999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0233357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.939000Z",
"spacegroup": 2
},
{
"id": "mp-769012",
"created_at": "2022-09-04T14:40:40.399715Z",
"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.013358 0.000000 0.000000\n-0.816810 9.712746 0.000000\n-2.416188 -1.841256 12.925845\nLi Mn Cr O\n24 7 5 36\ndirect\n0.167863 0.999538 0.833262 Li\n0.051656 0.000001 0.614351 Li\n0.999626 0.749544 0.250093 Li\n0.331448 0.750284 0.917170 Li\n0.047261 0.500000 0.112112 Li\n0.380504 0.498796 0.776579 Li\n0.165950 0.499999 0.333385 Li\n0.502340 0.500069 0.000366 Li\n0.287856 0.500624 0.556299 Li\n0.334179 0.250106 0.416038 Li\n0.500129 0.999859 0.500622 Li\n0.279683 0.998595 0.052460 Li\n0.614621 0.999894 0.718750 Li\n0.385258 0.999949 0.280598 Li\n0.718811 0.001267 0.947613 Li\n0.663946 0.750145 0.584079 Li\n0.712294 0.499613 0.443563 Li\n0.834212 0.500147 0.667193 Li\n0.619554 0.501123 0.222776 Li\n0.950662 0.500234 0.887985 Li\n0.667919 0.249731 0.082674 Li\n0.834370 0.000277 0.166729 Li\n0.999099 0.250029 0.748511 Li\n0.948545 0.999749 0.385658 Li\n0.223454 0.750030 0.694042 Mn\n0.444762 0.250728 0.640091 Mn\n0.554692 0.250029 0.861086 Mn\n0.444369 0.749782 0.139046 Mn\n0.553572 0.748589 0.359822 Mn\n0.777622 0.250397 0.305667 Mn\n0.891899 0.751363 0.028757 Mn\n0.104608 0.247980 0.969143 Cr\n0.103904 0.750471 0.472991 Cr\n0.228900 0.250854 0.193528 Cr\n0.772168 0.749865 0.807150 Cr\n0.893166 0.250016 0.526256 Cr\n0.003349 0.863141 0.931172 O\n0.069327 0.636432 0.784699 O\n0.999268 0.361821 0.428939 O\n0.148674 0.363036 0.644717 O\n0.264587 0.363754 0.883675 O\n0.336549 0.863153 0.597868 O\n0.068366 0.136111 0.284538 O\n0.186559 0.138405 0.525488 O\n0.408648 0.134324 0.950398 O\n0.143815 0.861358 0.143384 O\n0.265314 0.863865 0.382775 O\n0.480000 0.861248 0.808732 O\n0.331660 0.138560 0.738364 O\n0.190492 0.638332 0.023726 O\n0.402855 0.636308 0.450850 O\n0.518745 0.637205 0.688708 O\n0.331776 0.638449 0.237534 O\n0.670726 0.638963 0.904441 O\n0.327353 0.361502 0.096115 O\n0.668347 0.361657 0.762250 O\n0.481864 0.362884 0.311703 O\n0.600052 0.363531 0.549756 O\n0.802935 0.363122 0.975231 O\n0.666184 0.861214 0.261454 O\n0.521981 0.138568 0.191262 O\n0.734411 0.135385 0.618663 O\n0.857114 0.138448 0.857269 O\n0.597249 0.863400 0.048325 O\n0.811690 0.861536 0.474835 O\n0.932198 0.863705 0.715638 O\n0.664804 0.137237 0.402795 O\n0.735925 0.636378 0.118254 O\n0.851171 0.637489 0.355462 O\n0.003573 0.638639 0.570567 O\n0.929791 0.364079 0.215336 O\n0.001747 0.137082 0.068632 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.65957001629661,
"density_atomic": 0.11439388319626569,
"volume": 629.4042827138715,
"volume_molar": 5.264390535346902,
"formula_full": "Li24 Mn7 Cr5 O36",
"formula_reduced": "Li24Mn7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -495.54089891,
"energy_per_atom": -6.8825124848611114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.13789891,
"band_gap": 1.127,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.0655837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.526000Z",
"spacegroup": 1
},
{
"id": "mp-1143",
"created_at": "2022-09-04T14:47:28.577049Z",
"structure_string": "Al4 O6\n1.0\n4.586845 -2.402514 0.000000\n4.586845 2.402514 0.000000\n3.328448 0.000000 3.966441\nAl O\n4 6\ndirect\n0.147904 0.147904 0.147904 Al\n0.352096 0.352096 0.352096 Al\n0.647904 0.647904 0.647904 Al\n0.852096 0.852096 0.852096 Al\n0.556146 0.943854 0.250000 O\n0.750000 0.443854 0.056146 O\n0.250000 0.556146 0.943854 O\n0.943854 0.250000 0.556146 O\n0.056146 0.750000 0.443854 O\n0.443854 0.056146 0.750000 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.8734983394693465,
"density_atomic": 0.11439025129224205,
"volume": 87.42003699644115,
"volume_molar": 5.264557680369763,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.93557943,
"energy_per_atom": -7.893557943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.81357943,
"band_gap": 5.853700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.162000Z",
"spacegroup": 167
},
{
"id": "mp-1198299",
"created_at": "2022-09-04T14:48:03.173653Z",
"structure_string": "Co2 B20 H52 O16\n1.0\n0.000000 -6.675527 0.000000\n6.290136 -3.337764 -1.640856\n6.231485 -3.337764 17.112078\nCo B H O\n2 20 52 16\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.312773 0.379970 0.654658 B\n0.347401 0.120030 0.845342 B\n0.687227 0.620030 0.345342 B\n0.652599 0.879970 0.154658 B\n0.104111 0.371021 0.721274 B\n0.196406 0.128979 0.778726 B\n0.895889 0.628979 0.278726 B\n0.803594 0.871021 0.221274 B\n0.303624 0.467975 0.735483 B\n0.507083 0.032025 0.764517 B\n0.696376 0.532025 0.264517 B\n0.492917 0.967975 0.235483 B\n0.541349 0.234174 0.701337 B\n0.476860 0.265826 0.798663 B\n0.458651 0.765826 0.298663 B\n0.523140 0.734174 0.201337 B\n0.167402 0.361705 0.812661 B\n0.341767 0.138295 0.687339 B\n0.832598 0.638295 0.187339 B\n0.658233 0.861705 0.312661 B\n0.342713 0.280373 0.943842 H\n0.566928 0.219627 0.556158 H\n0.657287 0.719627 0.056158 H\n0.433072 0.780373 0.443842 H\n0.259154 0.256706 0.029035 H\n0.544896 0.243294 0.470965 H\n0.740846 0.743294 0.970965 H\n0.455104 0.756706 0.529035 H\n0.125623 0.195728 0.584032 H\n0.905384 0.304272 0.915968 H\n0.874377 0.804272 0.415968 H\n0.094616 0.695728 0.084032 H\n0.893980 0.365652 0.557078 H\n0.816711 0.134348 0.942922 H\n0.106020 0.634348 0.442922 H\n0.183289 0.865652 0.057078 H\n0.065999 0.722872 0.627849 H\n0.416719 0.777128 0.872151 H\n0.934001 0.277128 0.372151 H\n0.583281 0.222872 0.127849 H\n0.864607 0.940294 0.646547 H\n0.451448 0.559706 0.853453 H\n0.135393 0.059706 0.353453 H\n0.548552 0.440294 0.146547 H\n0.032637 0.801461 0.910528 H\n0.744626 0.698539 0.589472 H\n0.967363 0.198539 0.089472 H\n0.255374 0.301461 0.410528 H\n0.818422 0.919075 0.867565 H\n0.605062 0.580925 0.632435 H\n0.181578 0.080925 0.132435 H\n0.394938 0.419075 0.367565 H\n0.302046 0.463117 0.592799 H\n0.357962 0.036883 0.907201 H\n0.697954 0.536883 0.407201 H\n0.642038 0.963117 0.092799 H\n0.909274 0.458385 0.710115 H\n0.077774 0.041615 0.789885 H\n0.090726 0.541615 0.289885 H\n0.922226 0.958385 0.210115 H\n0.284626 0.639695 0.736005 H\n0.660326 0.860305 0.763995 H\n0.715374 0.360305 0.263995 H\n0.339674 0.139695 0.236005 H\n0.730269 0.202724 0.672987 H\n0.605980 0.297276 0.827013 H\n0.269731 0.797276 0.327013 H\n0.394020 0.702724 0.172987 H\n0.023201 0.479738 0.854201 H\n0.357140 0.020262 0.645799 H\n0.976799 0.520262 0.145799 H\n0.642860 0.979738 0.354201 H\n0.330040 0.330762 0.991224 O\n0.652025 0.169238 0.508776 O\n0.669960 0.669238 0.008776 O\n0.347975 0.830762 0.491224 O\n0.026455 0.232945 0.545443 O\n0.804843 0.267054 0.954557 O\n0.973545 0.767054 0.454557 O\n0.195157 0.732946 0.045443 O\n0.943027 0.847897 0.606931 O\n0.397855 0.652103 0.893069 O\n0.056973 0.152103 0.393069 O\n0.602145 0.347897 0.106931 O\n0.866899 0.885208 0.916888 O\n0.668995 0.614792 0.583112 O\n0.133101 0.114792 0.083112 O\n0.331005 0.385208 0.416888 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Co",
"B",
"H",
"O"
],
"chemical_system": "B-Co-H-O",
"density": 1.3559850406463947,
"density_atomic": 0.11438844623671526,
"volume": 786.7927484018285,
"volume_molar": 5.2646407553589745,
"formula_full": "Co2 B20 H52 O16",
"formula_reduced": "CoB10(H13O4)2",
"formula_anonymous": "AB8C10D26",
"energy": -465.69426302,
"energy_per_atom": -5.174380700222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.42626302,
"band_gap": 2.7696,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0009405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.044000Z",
"spacegroup": 15
},
{
"id": "mp-768841",
"created_at": "2022-09-04T14:47:18.497102Z",
"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.034742 0.000000 0.000000\n-0.876392 9.707408 0.000000\n-2.456671 -1.847392 12.879212\nLi Mn Cr O\n24 7 5 36\ndirect\n0.171021 0.999553 0.834340 Li\n0.051717 0.999623 0.612904 Li\n0.999102 0.749698 0.248518 Li\n0.332391 0.750051 0.916299 Li\n0.050953 0.499960 0.112690 Li\n0.379403 0.498705 0.779413 Li\n0.171758 0.498981 0.334308 Li\n0.502280 0.500412 0.000529 Li\n0.286709 0.500412 0.553829 Li\n0.334076 0.249623 0.416476 Li\n0.502047 0.000631 0.500259 Li\n0.282267 0.998348 0.052194 Li\n0.612611 0.000387 0.720149 Li\n0.382414 0.000539 0.280660 Li\n0.713036 0.999046 0.945636 Li\n0.664893 0.750120 0.581598 Li\n0.709534 0.498607 0.446109 Li\n0.835722 0.500227 0.666757 Li\n0.612640 0.500176 0.220283 Li\n0.951960 0.501864 0.887123 Li\n0.663272 0.250599 0.082034 Li\n0.837747 0.999001 0.167029 Li\n0.999561 0.249540 0.749953 Li\n0.948583 0.000750 0.386717 Li\n0.222262 0.749956 0.694674 Mn\n0.222880 0.251015 0.194872 Mn\n0.443007 0.250353 0.638620 Mn\n0.553997 0.248867 0.860327 Mn\n0.444039 0.750036 0.139045 Mn\n0.555218 0.749765 0.361203 Mn\n0.890218 0.750669 0.027936 Mn\n0.104001 0.250090 0.971361 Cr\n0.107090 0.749652 0.470171 Cr\n0.773636 0.749819 0.803586 Cr\n0.773115 0.249189 0.303285 Cr\n0.890555 0.250790 0.528058 Cr\n0.999498 0.862631 0.929522 O\n0.074153 0.634549 0.784408 O\n0.998919 0.362050 0.429573 O\n0.146337 0.362243 0.643571 O\n0.266535 0.363248 0.883551 O\n0.333660 0.861842 0.595760 O\n0.074500 0.134615 0.284482 O\n0.191766 0.137747 0.524140 O\n0.405415 0.135484 0.951706 O\n0.145610 0.861620 0.143483 O\n0.265177 0.863043 0.383396 O\n0.471403 0.862492 0.808985 O\n0.330491 0.138606 0.737805 O\n0.188923 0.638830 0.023850 O\n0.407777 0.634654 0.451152 O\n0.523099 0.638983 0.691455 O\n0.330890 0.638687 0.238108 O\n0.671057 0.638522 0.904948 O\n0.336640 0.363366 0.097191 O\n0.668555 0.361662 0.762142 O\n0.471432 0.362649 0.309514 O\n0.595774 0.364961 0.549163 O\n0.809573 0.361663 0.975682 O\n0.667740 0.861807 0.261908 O\n0.524009 0.139177 0.190824 O\n0.738416 0.137394 0.618424 O\n0.851913 0.138082 0.856071 O\n0.598548 0.863595 0.048479 O\n0.804986 0.862887 0.475772 O\n0.932026 0.863166 0.716929 O\n0.669170 0.137401 0.403340 O\n0.735587 0.636685 0.119117 O\n0.855787 0.638802 0.357961 O\n0.002185 0.638214 0.571077 O\n0.931824 0.363063 0.216709 O\n0.004909 0.138525 0.070858 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6592321125030005,
"density_atomic": 0.11438332071845395,
"volume": 629.4624036770418,
"volume_molar": 5.264876663987621,
"formula_full": "Li24 Mn7 Cr5 O36",
"formula_reduced": "Li24Mn7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -495.47745974,
"energy_per_atom": -6.881631385277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.07445974,
"band_gap": 1.2372999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.0387503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.674000Z",
"spacegroup": 1
},
{
"id": "mp-1174049",
"created_at": "2022-09-04T14:45:25.823330Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n-2.856464 4.024721 2.880585\n-2.739875 -4.136675 8.737794\n5.871608 0.013103 0.135187\nLi Mn Co O\n10 4 2 16\ndirect\n0.250080 0.750479 0.750664 Li\n0.749851 0.249527 0.249299 Li\n0.250035 0.250059 0.250075 Li\n0.750004 0.749933 0.749887 Li\n0.999969 0.999993 0.499944 Li\n0.500065 0.500019 0.000087 Li\n0.249909 0.749790 0.249832 Li\n0.750087 0.250238 0.750169 Li\n0.249870 0.250208 0.750192 Li\n0.750145 0.749764 0.249851 Li\n0.999904 0.000032 0.999910 Mn\n0.499992 0.499971 0.500066 Mn\n0.500011 0.999961 0.000077 Mn\n0.999836 0.500023 0.500008 Mn\n0.999977 0.500066 0.000084 Co\n0.499990 0.999930 0.499939 Co\n0.864162 0.885123 0.113059 O\n0.364378 0.384861 0.613337 O\n0.135939 0.114798 0.886785 O\n0.635653 0.615238 0.386766 O\n0.358729 0.879151 0.096066 O\n0.857834 0.379028 0.594730 O\n0.641547 0.120799 0.903841 O\n0.141946 0.620993 0.405366 O\n0.862860 0.894659 0.649724 O\n0.360671 0.394989 0.148178 O\n0.392406 0.894669 0.649613 O\n0.892445 0.394955 0.148259 O\n0.137319 0.105305 0.350242 O\n0.639176 0.605085 0.851858 O\n0.607769 0.105320 0.350110 O\n0.107442 0.605034 0.851982 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.935320294325146,
"density_atomic": 0.11438129563647587,
"volume": 279.7660213755726,
"volume_molar": 5.26496987684021,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.91817832,
"energy_per_atom": -6.6849430725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.97817832,
"band_gap": 1.0362,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9395988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.028000Z",
"spacegroup": 12
},
{
"id": "mp-768620",
"created_at": "2022-09-04T14:44:19.738241Z",
"structure_string": "Li16 Mn4 Cr4 O24\n1.0\n-5.022434 0.000000 0.000000\n-0.044650 -8.687777 0.000000\n0.819320 1.385834 9.617952\nLi Mn Cr O\n16 4 4 24\ndirect\n0.995462 0.168940 0.500217 Li\n0.876721 0.375059 0.749334 Li\n0.752705 0.249717 0.999953 Li\n0.741700 0.919988 0.999976 Li\n0.759194 0.580747 0.000464 Li\n0.624111 0.122237 0.249896 Li\n0.502597 0.331360 0.500538 Li\n0.503629 0.001128 0.499663 Li\n0.490851 0.667428 0.498715 Li\n0.373209 0.874811 0.750449 Li\n0.254229 0.750296 0.999735 Li\n0.239542 0.420900 0.000000 Li\n0.254251 0.078864 0.999045 Li\n0.123947 0.622731 0.250101 Li\n0.004987 0.830443 0.499970 Li\n0.002271 0.501040 0.500150 Li\n0.876938 0.043175 0.751295 Mn\n0.625654 0.791789 0.250282 Mn\n0.373193 0.206603 0.749047 Mn\n0.125182 0.291970 0.249896 Mn\n0.870936 0.712224 0.751065 Cr\n0.622817 0.455291 0.249699 Cr\n0.377852 0.538070 0.748908 Cr\n0.123111 0.955156 0.249806 Cr\n0.966543 0.107384 0.138478 O\n0.928733 0.787409 0.138902 O\n0.932885 0.426730 0.134190 O\n0.816381 0.963992 0.363220 O\n0.822652 0.325482 0.363256 O\n0.784735 0.643861 0.362092 O\n0.717359 0.857968 0.639156 O\n0.669087 0.535635 0.637135 O\n0.676888 0.178470 0.636726 O\n0.467726 0.606949 0.138308 O\n0.580521 0.714075 0.862695 O\n0.573098 0.072007 0.863469 O\n0.432953 0.926574 0.134619 O\n0.428452 0.287542 0.138564 O\n0.532496 0.391914 0.861612 O\n0.322937 0.824913 0.363630 O\n0.316173 0.463848 0.362862 O\n0.284762 0.143688 0.361655 O\n0.211272 0.352980 0.637166 O\n0.174447 0.676786 0.636135 O\n0.178527 0.034262 0.638593 O\n0.076366 0.574340 0.864200 O\n0.071690 0.215597 0.861380 O\n0.038228 0.897630 0.863753 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.651244414363816,
"density_atomic": 0.11437621719262422,
"volume": 419.66766499334244,
"volume_molar": 5.265203647938402,
"formula_full": "Li16 Mn4 Cr4 O24",
"formula_reduced": "Li4MnCrO6",
"formula_anonymous": "ABC4D6",
"energy": -330.41770136,
"energy_per_atom": -6.8837021116666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.26170136,
"band_gap": 0.7531000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.097000Z",
"spacegroup": 1
},
{
"id": "mp-761013",
"created_at": "2022-09-04T14:40:39.457263Z",
"structure_string": "Li8 Mn1 Ni7 O16\n1.0\n6.518544 0.000000 0.000000\n1.981359 6.310895 0.000000\n1.911713 2.820947 6.801180\nLi Mn Ni O\n8 1 7 16\ndirect\n0.932918 0.559281 0.810311 Li\n0.556975 0.938084 0.687915 Li\n0.187447 0.314996 0.566173 Li\n0.812553 0.685004 0.433827 Li\n0.443025 0.061916 0.312085 Li\n0.067082 0.440719 0.189689 Li\n0.694632 0.807264 0.062652 Li\n0.305368 0.192736 0.937348 Li\n0.000000 0.000000 0.500000 Mn\n0.750805 0.251508 0.750352 Ni\n0.249195 0.748492 0.249648 Ni\n0.621630 0.378618 0.373742 Ni\n0.378370 0.621382 0.626258 Ni\n0.876201 0.124852 0.125675 Ni\n0.500000 0.500000 0.000000 Ni\n0.123799 0.875148 0.874325 Ni\n0.864384 0.910851 0.773096 O\n0.480042 0.290608 0.635631 O\n0.905737 0.322471 0.466003 O\n0.638561 0.586806 0.733083 O\n0.258287 0.965378 0.601601 O\n0.741713 0.034622 0.398399 O\n0.361439 0.413194 0.266917 O\n0.749933 0.471239 0.103724 O\n0.094263 0.677529 0.533997 O\n0.519958 0.709392 0.364369 O\n0.135616 0.089149 0.226904 O\n0.601829 0.181466 0.034889 O\n0.250067 0.528761 0.896276 O\n0.978386 0.788736 0.135792 O\n0.398171 0.818534 0.965111 O\n0.021614 0.211264 0.864208 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.613363384369773,
"density_atomic": 0.11437316872026865,
"volume": 279.78590046993355,
"volume_molar": 5.265343985291531,
"formula_full": "Li8 Mn1 Ni7 O16",
"formula_reduced": "Li8MnNi7O16",
"formula_anonymous": "AB7C8D16",
"energy": -195.21115117,
"energy_per_atom": -6.1003484740625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.76415117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0000866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.575000Z",
"spacegroup": 2
},
{
"id": "mp-768825",
"created_at": "2022-09-04T14:45:56.943552Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.017096 0.000000 0.000000\n-0.806430 9.700756 0.000000\n-2.446301 -1.865576 12.934698\nLi Mn Cr O\n24 5 7 36\ndirect\n0.167526 0.998317 0.833729 Li\n0.044966 0.999455 0.613966 Li\n0.000829 0.749998 0.250772 Li\n0.332035 0.750482 0.916340 Li\n0.045109 0.499455 0.112395 Li\n0.382596 0.498353 0.778829 Li\n0.165763 0.500799 0.332984 Li\n0.499880 0.499066 0.999704 Li\n0.286227 0.500632 0.554972 Li\n0.337761 0.250010 0.416025 Li\n0.497953 0.000662 0.499706 Li\n0.285633 0.000338 0.051771 Li\n0.619848 0.001068 0.720964 Li\n0.383958 0.001886 0.281960 Li\n0.715079 0.998971 0.946061 Li\n0.670315 0.749731 0.583676 Li\n0.714535 0.500355 0.446572 Li\n0.834023 0.500232 0.666281 Li\n0.619739 0.499310 0.221359 Li\n0.949851 0.501472 0.887557 Li\n0.667187 0.249703 0.082634 Li\n0.834310 0.001839 0.166857 Li\n0.000225 0.250602 0.748615 Li\n0.948783 0.999255 0.385486 Li\n0.109282 0.749415 0.472782 Mn\n0.446165 0.251311 0.639666 Mn\n0.554641 0.249251 0.860146 Mn\n0.781484 0.753223 0.806105 Mn\n0.776171 0.249392 0.306111 Mn\n0.104747 0.248868 0.968982 Cr\n0.230035 0.749248 0.693847 Cr\n0.225407 0.250973 0.193354 Cr\n0.440520 0.747813 0.141425 Cr\n0.560938 0.750896 0.363818 Cr\n0.895949 0.249682 0.527001 Cr\n0.883875 0.749465 0.025558 Cr\n0.003710 0.863807 0.926592 O\n0.068735 0.636567 0.783775 O\n0.996528 0.361188 0.429642 O\n0.150406 0.364023 0.645275 O\n0.264313 0.363607 0.882421 O\n0.328665 0.861593 0.596282 O\n0.068673 0.135602 0.285826 O\n0.188039 0.138426 0.525745 O\n0.407999 0.135025 0.950554 O\n0.146355 0.861572 0.141061 O\n0.258995 0.864296 0.381957 O\n0.481191 0.862946 0.811063 O\n0.331538 0.138137 0.737730 O\n0.184907 0.636409 0.021767 O\n0.401898 0.636258 0.451452 O\n0.523319 0.638765 0.691356 O\n0.334452 0.636972 0.238110 O\n0.668254 0.639081 0.905086 O\n0.326770 0.361613 0.095118 O\n0.670345 0.361817 0.762381 O\n0.480443 0.363080 0.311559 O\n0.597545 0.363698 0.549128 O\n0.802718 0.362290 0.975215 O\n0.662986 0.862030 0.263809 O\n0.521810 0.138446 0.191276 O\n0.735225 0.135823 0.617938 O\n0.855873 0.138108 0.857105 O\n0.603057 0.864179 0.048459 O\n0.811628 0.862366 0.477047 O\n0.928361 0.864562 0.714738 O\n0.662963 0.136179 0.402530 O\n0.728465 0.634268 0.118210 O\n0.860046 0.638138 0.357120 O\n0.995863 0.636343 0.569150 O\n0.931231 0.363872 0.216039 O\n0.003348 0.137393 0.069475 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.643337002773165,
"density_atomic": 0.11437160376108145,
"volume": 629.5268898249049,
"volume_molar": 5.265416031570262,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.13407333,
"energy_per_atom": -6.904639907361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.06907333,
"band_gap": 1.0373,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0105298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.722000Z",
"spacegroup": 1
},
{
"id": "mp-777886",
"created_at": "2022-09-04T14:47:55.674446Z",
"structure_string": "Li32 Mn3 Cr13 O48\n1.0\n-5.015789 0.000000 0.000000\n-0.064724 -8.717362 0.000000\n1.569263 2.718853 19.197843\nLi Mn Cr O\n32 3 13 48\ndirect\n0.989502 0.167827 0.249646 Li\n0.873676 0.374089 0.374990 Li\n0.748260 0.249690 0.999374 Li\n0.739527 0.918948 0.000108 Li\n0.996334 0.168822 0.749663 Li\n0.755866 0.580116 0.499747 Li\n0.874501 0.376209 0.874942 Li\n0.754486 0.249651 0.499967 Li\n0.739118 0.919786 0.500374 Li\n0.623376 0.123049 0.124985 Li\n0.758456 0.581253 0.000011 Li\n0.508349 0.330525 0.250616 Li\n0.623087 0.123271 0.625140 Li\n0.499242 0.000510 0.249942 Li\n0.490702 0.669302 0.250283 Li\n0.504173 0.330708 0.749843 Li\n0.374777 0.875132 0.375002 Li\n0.500578 0.000081 0.750126 Li\n0.250960 0.750306 0.000242 Li\n0.489499 0.668347 0.750007 Li\n0.244156 0.420797 0.999911 Li\n0.374748 0.874760 0.874911 Li\n0.259542 0.079747 0.500006 Li\n0.249448 0.751077 0.500149 Li\n0.125612 0.626389 0.124800 Li\n0.243645 0.420299 0.500215 Li\n0.011034 0.832255 0.250325 Li\n0.258283 0.078213 0.999443 Li\n0.124326 0.624866 0.624663 Li\n0.002599 0.500677 0.250666 Li\n0.010018 0.830665 0.750078 Li\n0.999570 0.501264 0.749699 Li\n0.374923 0.541902 0.374843 Mn\n0.376241 0.208085 0.875627 Mn\n0.128131 0.292655 0.625734 Mn\n0.867404 0.705752 0.374468 Cr\n0.880949 0.037962 0.375310 Cr\n0.868669 0.712108 0.874252 Cr\n0.882263 0.044914 0.875508 Cr\n0.626939 0.786814 0.124598 Cr\n0.625280 0.451895 0.124628 Cr\n0.624833 0.786789 0.624352 Cr\n0.624772 0.453569 0.624918 Cr\n0.372065 0.212454 0.375277 Cr\n0.374550 0.537348 0.874778 Cr\n0.118322 0.962059 0.124813 Cr\n0.129683 0.297689 0.126244 Cr\n0.119536 0.961995 0.625001 Cr\n0.968050 0.107251 0.069649 O\n0.918820 0.784733 0.068318 O\n0.936265 0.422734 0.067272 O\n0.966176 0.107845 0.569449 O\n0.829128 0.964346 0.181159 O\n0.815892 0.326042 0.183218 O\n0.919526 0.785762 0.568350 O\n0.932602 0.426871 0.567765 O\n0.782885 0.641420 0.180321 O\n0.718555 0.852033 0.318578 O\n0.829925 0.963910 0.681262 O\n0.823858 0.322728 0.682067 O\n0.675765 0.533600 0.318641 O\n0.672929 0.176613 0.317758 O\n0.780497 0.640628 0.680777 O\n0.717460 0.856613 0.818869 O\n0.464644 0.603300 0.069180 O\n0.568323 0.713910 0.430389 O\n0.576026 0.074008 0.432213 O\n0.669397 0.534976 0.818468 O\n0.676974 0.176193 0.818400 O\n0.424195 0.927675 0.067446 O\n0.438770 0.288681 0.068753 O\n0.538836 0.396812 0.431194 O\n0.466409 0.605043 0.568784 O\n0.578434 0.712891 0.931037 O\n0.567948 0.072258 0.932349 O\n0.325721 0.824326 0.181950 O\n0.312959 0.462785 0.181710 O\n0.423170 0.928439 0.567359 O\n0.429172 0.287233 0.569385 O\n0.537897 0.390603 0.931147 O\n0.285667 0.147540 0.181147 O\n0.213912 0.358136 0.319302 O\n0.326689 0.825078 0.681877 O\n0.315709 0.464453 0.681145 O\n0.181383 0.677793 0.317756 O\n0.169763 0.035908 0.318575 O\n0.290282 0.146716 0.681402 O\n0.212583 0.354943 0.819468 O\n0.073143 0.574061 0.431606 O\n0.081386 0.214919 0.431475 O\n0.172239 0.677127 0.817495 O\n0.182512 0.036545 0.819342 O\n0.032178 0.894520 0.431134 O\n0.078653 0.574141 0.932247 O\n0.073778 0.215663 0.931327 O\n0.030903 0.897574 0.931259 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.621798531089652,
"density_atomic": 0.11436534848521439,
"volume": 839.4150961942049,
"volume_molar": 5.265704026406711,
"formula_full": "Li32 Mn3 Cr13 O48",
"formula_reduced": "Li32Mn3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -665.89571582,
"energy_per_atom": -6.936413706458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.92871582,
"band_gap": 0.9782000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.2724975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.430000Z",
"spacegroup": 1
},
{
"id": "mp-1174016",
"created_at": "2022-09-04T14:41:51.222350Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.947891 0.000000 0.000000\n0.000000 4.981957 0.000000\n0.000000 2.030193 9.526086\nLi Co O\n5 3 8\ndirect\n0.000000 0.240740 0.255480 Li\n0.500000 0.251479 0.745285 Li\n0.000000 0.759260 0.744520 Li\n0.500000 0.748521 0.254715 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.367638 0.884089 O\n0.500000 0.389353 0.391247 O\n0.000000 0.832069 0.388524 O\n0.500000 0.867515 0.881332 O\n0.000000 0.167931 0.611476 O\n0.500000 0.132485 0.118668 O\n0.000000 0.632362 0.115911 O\n0.500000 0.610647 0.608753 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.029607138107284,
"density_atomic": 0.11436525134326757,
"volume": 139.90263486568978,
"volume_molar": 5.265708499100422,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.22559918,
"energy_per_atom": -6.07659994875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.81559918,
"band_gap": 0.3652999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0561262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.448000Z",
"spacegroup": 10
},
{
"id": "mp-1246645",
"created_at": "2022-09-04T14:42:27.515977Z",
"structure_string": "Ti2 Fe2 N4\n1.0\n2.943370 0.000000 0.000000\n-1.471685 2.551406 0.000000\n0.000000 0.000000 9.315081\nTi Fe N\n2 2 4\ndirect\n0.668886 0.337771 0.250000 Ti\n0.331114 0.662229 0.750000 Ti\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666278 0.332558 0.887408 N\n0.333722 0.667442 0.112592 N\n0.333722 0.667442 0.387408 N\n0.666278 0.332558 0.612592 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"N"
],
"chemical_system": "Fe-N-Ti",
"density": 6.253707319483878,
"density_atomic": 0.11436125686553676,
"volume": 69.95376073390142,
"volume_molar": 5.2658924228864405,
"formula_full": "Ti2 Fe2 N4",
"formula_reduced": "TiFeN2",
"formula_anonymous": "ABC2",
"energy": -72.39856863,
"energy_per_atom": -9.04982107875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.95456863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0694558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.740000Z",
"spacegroup": 194
}
]
}