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=-total_magnetization&page=12098",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12096",
"results": [
{
"id": "mp-553954",
"created_at": "2022-09-04T14:40:52.360383Z",
"structure_string": "B32 C8 O8 F48\n1.0\n11.658511 0.000000 0.000000\n0.000000 11.070039 0.000000\n0.000000 10.973484 11.276556\nB C O F\n32 8 8 48\ndirect\n0.104773 0.504917 0.243668 B\n0.706009 0.481385 0.184809 B\n0.793991 0.481385 0.684809 B\n0.260619 0.948927 0.346944 B\n0.585352 0.814009 0.832003 B\n0.652838 0.000260 0.761706 B\n0.829711 0.542763 0.826710 B\n0.847162 0.000260 0.261706 B\n0.914648 0.814009 0.332003 B\n0.895227 0.495083 0.756332 B\n0.604773 0.495083 0.256332 B\n0.739381 0.051073 0.653056 B\n0.485778 0.345187 0.850054 B\n0.950552 0.151378 0.196905 B\n0.347162 0.999740 0.238294 B\n0.760619 0.051073 0.153056 B\n0.985778 0.654813 0.649946 B\n0.014222 0.345187 0.350054 B\n0.170289 0.457237 0.173290 B\n0.152838 0.999740 0.738294 B\n0.549448 0.151378 0.696905 B\n0.049448 0.848622 0.803095 B\n0.239381 0.948927 0.846944 B\n0.450552 0.848622 0.303095 B\n0.085352 0.185991 0.667997 B\n0.293991 0.518615 0.815191 B\n0.206009 0.518615 0.315191 B\n0.395227 0.504917 0.743668 B\n0.670289 0.542763 0.326710 B\n0.414648 0.185991 0.167997 B\n0.514222 0.654813 0.149946 B\n0.329711 0.457237 0.673290 B\n0.278706 0.010669 0.152829 C\n0.539995 0.332981 0.342844 C\n0.721294 0.989331 0.847171 C\n0.460005 0.667019 0.657156 C\n0.778706 0.989331 0.347171 C\n0.960005 0.332981 0.842844 C\n0.039995 0.667019 0.157156 C\n0.221294 0.010669 0.652829 C\n0.725944 0.981938 0.412101 O\n0.274056 0.018062 0.587899 O\n0.509778 0.790973 0.590698 O\n0.225944 0.018062 0.087899 O\n0.490222 0.209027 0.409302 O\n0.990222 0.790973 0.090698 O\n0.009778 0.209027 0.909302 O\n0.774056 0.981938 0.912101 O\n0.167172 0.556185 0.055538 F\n0.051762 0.186978 0.436175 F\n0.146732 0.925410 0.351043 F\n0.098113 0.631482 0.645431 F\n0.353268 0.925410 0.851043 F\n0.646732 0.074590 0.148957 F\n0.196996 0.928867 0.934904 F\n0.448238 0.186978 0.936175 F\n0.022305 0.185668 0.116141 F\n0.303004 0.928867 0.434904 F\n0.908276 0.677240 0.449360 F\n0.020355 0.203664 0.728616 F\n0.803004 0.071133 0.065096 F\n0.332828 0.556185 0.555538 F\n0.522305 0.814332 0.383859 F\n0.832828 0.443815 0.944462 F\n0.284400 0.650943 0.802720 F\n0.231167 0.314732 0.234194 F\n0.715600 0.349057 0.197280 F\n0.477695 0.185668 0.616141 F\n0.533218 0.243524 0.722508 F\n0.731167 0.685268 0.265806 F\n0.466782 0.756476 0.277492 F\n0.479645 0.203664 0.228616 F\n0.781556 0.605731 0.111112 F\n0.768833 0.685268 0.765806 F\n0.215600 0.650943 0.302720 F\n0.784400 0.349057 0.697280 F\n0.218444 0.394269 0.888888 F\n0.401887 0.631482 0.145431 F\n0.551762 0.813022 0.063825 F\n0.979645 0.796336 0.271384 F\n0.281556 0.394269 0.388888 F\n0.408276 0.322760 0.050640 F\n0.718444 0.605731 0.611112 F\n0.033218 0.756476 0.777492 F\n0.966782 0.243524 0.222508 F\n0.520355 0.796336 0.771384 F\n0.667172 0.443815 0.444462 F\n0.977695 0.814332 0.883859 F\n0.268833 0.314732 0.734194 F\n0.696996 0.071133 0.565096 F\n0.091724 0.322760 0.550640 F\n0.591724 0.677240 0.949360 F\n0.948238 0.813022 0.563825 F\n0.598113 0.368518 0.854569 F\n0.901887 0.368518 0.354569 F\n0.853268 0.074590 0.648957 F\n",
"nsites": 96,
"nelements": 4,
"elements": [
"B",
"C",
"O",
"F"
],
"chemical_system": "B-C-F-O",
"density": 1.6908914697418191,
"density_atomic": 0.06596332126745569,
"volume": 1455.3542507472785,
"volume_molar": 9.129529326733799,
"formula_full": "B32 C8 O8 F48",
"formula_reduced": "B4COF6",
"formula_anonymous": "ABC4D6",
"energy": -628.37401629,
"energy_per_atom": -6.5455626696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.70201629,
"band_gap": 4.9195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.225000Z",
"spacegroup": 14
},
{
"id": "mp-1196152",
"created_at": "2022-09-04T14:40:55.422504Z",
"structure_string": "Y4 B12 H96 N16\n1.0\n7.984710 0.000000 0.000000\n0.000000 12.654758 0.000000\n0.000000 0.000000 12.986339\nY B H N\n4 12 96 16\ndirect\n0.056540 0.374251 0.205648 Y\n0.943460 0.625749 0.705648 Y\n0.556540 0.125749 0.705648 Y\n0.443460 0.874251 0.205648 Y\n0.840319 0.374898 0.051596 B\n0.159681 0.625102 0.551596 B\n0.340319 0.125102 0.551596 B\n0.659681 0.874898 0.051596 B\n0.355776 0.386963 0.150962 B\n0.644224 0.613037 0.650962 B\n0.855776 0.113037 0.650962 B\n0.144224 0.886963 0.150962 B\n0.289393 0.436299 0.869367 B\n0.710607 0.563701 0.369367 B\n0.789393 0.063701 0.369367 B\n0.210607 0.936299 0.869367 B\n0.731266 0.205323 0.912096 H\n0.268734 0.794677 0.412096 H\n0.231266 0.294677 0.412096 H\n0.768734 0.705323 0.912096 H\n0.654998 0.089333 0.944563 H\n0.345002 0.910667 0.444563 H\n0.154998 0.410667 0.444563 H\n0.845002 0.589333 0.944563 H\n0.820270 0.096047 0.871951 H\n0.179730 0.903953 0.371951 H\n0.320270 0.403953 0.371951 H\n0.679730 0.596047 0.871951 H\n0.953968 0.422972 0.598091 H\n0.046032 0.577028 0.098091 H\n0.453968 0.077028 0.098091 H\n0.546032 0.922972 0.598091 H\n0.083591 0.412122 0.698173 H\n0.916409 0.587878 0.198173 H\n0.583591 0.087878 0.198173 H\n0.416409 0.912122 0.698173 H\n0.886978 0.374202 0.708005 H\n0.113022 0.625798 0.208005 H\n0.386978 0.125798 0.208005 H\n0.613022 0.874202 0.708005 H\n0.629385 0.345738 0.613590 H\n0.370615 0.654262 0.113590 H\n0.129385 0.154262 0.113590 H\n0.870615 0.845738 0.613590 H\n0.430575 0.333472 0.636142 H\n0.569425 0.666528 0.136142 H\n0.930575 0.166528 0.136142 H\n0.069425 0.833472 0.636142 H\n0.550782 0.377073 0.727067 H\n0.449218 0.622927 0.227067 H\n0.050782 0.122927 0.227067 H\n0.949218 0.877073 0.727067 H\n0.265067 0.725051 0.772382 H\n0.734933 0.274949 0.272382 H\n0.765067 0.774949 0.272382 H\n0.234933 0.225051 0.772382 H\n0.161704 0.717209 0.878153 H\n0.838296 0.282791 0.378153 H\n0.661704 0.782791 0.378153 H\n0.338296 0.217209 0.878153 H\n0.249986 0.608626 0.831561 H\n0.750014 0.391374 0.331561 H\n0.749986 0.891374 0.331561 H\n0.250014 0.108626 0.831561 H\n0.765953 0.385177 0.970631 H\n0.234047 0.614823 0.470631 H\n0.265953 0.114823 0.470631 H\n0.734047 0.885177 0.970631 H\n0.798700 0.293532 0.096074 H\n0.201300 0.706468 0.596074 H\n0.298700 0.206468 0.596074 H\n0.701300 0.793532 0.096074 H\n0.993160 0.373330 0.033754 H\n0.006840 0.626670 0.533754 H\n0.493160 0.126670 0.533754 H\n0.506840 0.873330 0.033754 H\n0.808061 0.448326 0.111062 H\n0.191939 0.551674 0.611062 H\n0.308061 0.051674 0.611062 H\n0.691939 0.948326 0.111062 H\n0.256097 0.401195 0.079674 H\n0.743903 0.598805 0.579674 H\n0.756097 0.098805 0.579674 H\n0.243903 0.901195 0.079674 H\n0.318686 0.300754 0.191927 H\n0.681314 0.699246 0.691927 H\n0.818686 0.199246 0.691927 H\n0.181314 0.800754 0.191927 H\n0.498439 0.388670 0.122111 H\n0.501561 0.611330 0.622111 H\n0.998439 0.111330 0.622111 H\n0.001561 0.888670 0.122111 H\n0.324854 0.454544 0.217204 H\n0.675146 0.545456 0.717204 H\n0.824854 0.045456 0.717204 H\n0.175146 0.954544 0.217204 H\n0.267915 0.427012 0.774916 H\n0.732085 0.572988 0.274916 H\n0.767915 0.072988 0.274916 H\n0.232085 0.927012 0.774916 H\n0.431454 0.471672 0.884799 H\n0.568546 0.528328 0.384799 H\n0.931454 0.028328 0.384799 H\n0.068546 0.971672 0.884799 H\n0.182065 0.495674 0.905892 H\n0.817935 0.504326 0.405892 H\n0.682065 0.004326 0.405892 H\n0.317935 0.995674 0.905892 H\n0.271355 0.351779 0.913163 H\n0.728645 0.648221 0.413163 H\n0.771355 0.148221 0.413163 H\n0.228645 0.851779 0.913163 H\n0.706044 0.130717 0.884441 N\n0.293956 0.869283 0.384441 N\n0.206044 0.369283 0.384441 N\n0.793956 0.630717 0.884441 N\n0.962954 0.430632 0.676388 N\n0.037046 0.569368 0.176388 N\n0.462954 0.069368 0.176388 N\n0.537046 0.930632 0.676388 N\n0.546062 0.322213 0.668665 N\n0.453938 0.677787 0.168665 N\n0.046062 0.177787 0.168665 N\n0.953938 0.822213 0.668665 N\n0.185169 0.676310 0.811531 N\n0.814831 0.323690 0.311531 N\n0.685169 0.823690 0.311531 N\n0.314831 0.176310 0.811531 N\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Y",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Y",
"density": 1.0202475126895252,
"density_atomic": 0.09754617447636217,
"volume": 1312.1990758439997,
"volume_molar": 6.173630890526939,
"formula_full": "Y4 B12 H96 N16",
"formula_reduced": "YB3(H6N)4",
"formula_anonymous": "AB3C4D24",
"energy": -610.25782508,
"energy_per_atom": -4.7676392584375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.48182508,
"band_gap": 4.0868,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.504000Z",
"spacegroup": 33
},
{
"id": "mp-1244896",
"created_at": "2022-09-04T14:40:55.840123Z",
"structure_string": "Ga50 N50\n1.0\n12.566086 0.022080 0.106172\n0.029058 12.944762 0.022309\n0.089271 0.004703 14.145334\nGa N\n50 50\ndirect\n0.946058 0.543226 0.407053 Ga\n0.095514 0.710673 0.550981 Ga\n0.284003 0.379157 0.080882 Ga\n0.086330 0.494449 0.119688 Ga\n0.451847 0.122999 0.288196 Ga\n0.505533 0.662369 0.673365 Ga\n0.048604 0.484507 0.600913 Ga\n0.373270 0.718014 0.265009 Ga\n0.110609 0.310276 0.422697 Ga\n0.577240 0.119838 0.749391 Ga\n0.402851 0.365036 0.238402 Ga\n0.188138 0.583470 0.946750 Ga\n0.135875 0.340326 0.237415 Ga\n0.654281 0.593630 0.322222 Ga\n0.035910 0.636968 0.724447 Ga\n0.722076 0.000392 0.683286 Ga\n0.145492 0.383303 0.948780 Ga\n0.490498 0.943856 0.676363 Ga\n0.053523 0.131006 0.486370 Ga\n0.640781 0.199161 0.220834 Ga\n0.582956 0.967722 0.871576 Ga\n0.571830 0.788732 0.805898 Ga\n0.435381 0.958721 0.992969 Ga\n0.478940 0.553185 0.212646 Ga\n0.860110 0.882690 0.578110 Ga\n0.888235 0.561587 0.231198 Ga\n0.871267 0.644253 0.564414 Ga\n0.461523 0.877976 0.373974 Ga\n0.282598 0.200430 0.171667 Ga\n0.261675 0.932471 0.441176 Ga\n0.169967 0.550329 0.413855 Ga\n0.300477 0.707204 0.458459 Ga\n0.264343 0.523980 0.255024 Ga\n0.671285 0.568188 0.091814 Ga\n0.181021 0.710871 0.187653 Ga\n0.706963 0.766901 0.403366 Ga\n0.058342 0.761169 0.323396 Ga\n0.036925 0.920975 0.499790 Ga\n0.632205 0.406489 0.236432 Ga\n0.339877 0.953017 0.821378 Ga\n0.083718 0.023071 0.337566 Ga\n0.256575 0.837437 0.021941 Ga\n0.060081 0.756106 0.020844 Ga\n0.437933 0.806000 0.552101 Ga\n0.933485 0.755585 0.163067 Ga\n0.644919 0.835971 0.584444 Ga\n0.394595 0.930074 0.166083 Ga\n0.294585 0.229426 0.365263 Ga\n0.855432 0.862523 0.301533 Ga\n0.000505 0.417337 0.806185 Ga\n0.492760 0.463392 0.495808 N\n0.170176 0.836622 0.510430 N\n0.830818 0.793992 0.769979 N\n0.899346 0.346790 0.029955 N\n0.808832 0.285805 0.412798 N\n0.279440 0.203136 0.623796 N\n0.427207 0.586389 0.966531 N\n0.709298 0.399918 0.707072 N\n0.320861 0.463999 0.708746 N\n0.033046 0.903720 0.759653 N\n0.332292 0.133739 0.623205 N\n0.517556 0.383955 0.516914 N\n0.775343 0.229255 0.879629 N\n0.793738 0.800904 0.842298 N\n0.756362 0.355225 0.420325 N\n0.997393 0.894530 0.359678 N\n0.309225 0.804457 0.154609 N\n0.861550 0.982218 0.011112 N\n0.880900 0.641157 0.943254 N\n0.173474 0.118732 0.912216 N\n0.696678 0.474681 0.669557 N\n0.494088 0.562750 0.918158 N\n0.688982 0.073249 0.423824 N\n0.693931 0.244942 0.908577 N\n0.064521 0.445236 0.469538 N\n0.106835 0.985739 0.106120 N\n0.911796 0.152010 0.201404 N\n0.143324 0.029907 0.166282 N\n0.138893 0.630084 0.075137 N\n0.775918 0.759572 0.535729 N\n0.574401 0.831680 0.456819 N\n0.673324 0.824005 0.082532 N\n0.262763 0.442721 0.653251 N\n0.534774 0.186456 0.080469 N\n0.343346 0.277134 0.831286 N\n0.949264 0.158999 0.129681 N\n0.425881 0.273050 0.859173 N\n0.323263 0.696432 0.788198 N\n0.818186 0.368883 0.056165 N\n0.484933 0.138669 0.031248 N\n0.875171 0.556782 0.926326 N\n0.091874 0.964261 0.738808 N\n0.087129 0.099433 0.914999 N\n0.738129 0.525659 0.216652 N\n0.609452 0.812339 0.137189 N\n0.466005 0.975133 0.273332 N\n0.860357 0.000643 0.934222 N\n0.349708 0.777690 0.807726 N\n0.052795 0.658626 0.421494 N\n0.670939 0.108989 0.494017 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 3.0214571664491627,
"density_atomic": 0.04346281035989769,
"volume": 2300.8176225131565,
"volume_molar": 13.855847585862772,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -559.48792755,
"energy_per_atom": -5.5948792755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.43792755,
"band_gap": 0.0343999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.627000Z",
"spacegroup": 1
},
{
"id": "mp-1197209",
"created_at": "2022-09-04T14:40:52.346410Z",
"structure_string": "Hg4 H80 C24 N8 Cl16\n1.0\n13.737446 0.000000 0.000000\n0.000000 6.667650 0.000000\n0.000000 5.955138 19.137336\nHg H C N Cl\n4 80 24 8 16\ndirect\n0.242667 0.064321 0.155528 Hg\n0.742667 0.935679 0.344472 Hg\n0.757333 0.935679 0.844472 Hg\n0.257333 0.064321 0.655528 Hg\n0.740038 0.407936 0.959630 H\n0.240038 0.592064 0.540370 H\n0.259962 0.592064 0.040370 H\n0.759962 0.407936 0.459630 H\n0.415275 0.464423 0.697129 H\n0.915275 0.535577 0.802871 H\n0.584725 0.535577 0.302871 H\n0.084725 0.464423 0.197129 H\n0.832774 0.092196 0.993468 H\n0.332774 0.907804 0.506532 H\n0.167226 0.907804 0.006532 H\n0.667226 0.092196 0.493468 H\n0.815701 0.086066 0.083495 H\n0.315701 0.913934 0.416505 H\n0.184299 0.913934 0.916505 H\n0.684299 0.086066 0.583495 H\n0.886791 0.291524 0.024884 H\n0.386791 0.708476 0.475116 H\n0.113209 0.708476 0.975116 H\n0.613209 0.291524 0.524884 H\n0.581847 0.272376 0.001916 H\n0.081847 0.727624 0.498084 H\n0.418153 0.727624 0.998084 H\n0.918153 0.272376 0.501916 H\n0.642240 0.075378 0.070104 H\n0.142240 0.924622 0.429896 H\n0.357760 0.924622 0.929896 H\n0.857760 0.075378 0.570104 H\n0.657141 0.081041 0.979960 H\n0.157141 0.918959 0.520040 H\n0.342859 0.918959 0.020040 H\n0.842859 0.081041 0.479960 H\n0.653527 0.538947 0.043745 H\n0.153527 0.461053 0.456255 H\n0.346473 0.461053 0.956255 H\n0.846473 0.538947 0.543745 H\n0.783011 0.559784 0.048920 H\n0.283011 0.440216 0.451080 H\n0.216989 0.440216 0.951080 H\n0.716989 0.559784 0.548920 H\n0.719655 0.346901 0.111565 H\n0.219655 0.653099 0.388435 H\n0.280345 0.653099 0.888435 H\n0.780345 0.346901 0.611565 H\n0.550838 0.260858 0.673107 H\n0.050838 0.739142 0.826893 H\n0.449162 0.739142 0.326893 H\n0.949162 0.260858 0.173107 H\n0.504751 0.155628 0.760151 H\n0.004751 0.844372 0.739849 H\n0.495249 0.844372 0.239849 H\n0.995249 0.155628 0.260151 H\n0.614144 0.311111 0.745658 H\n0.114144 0.688889 0.754342 H\n0.385856 0.688889 0.254342 H\n0.885856 0.311111 0.245658 H\n0.442778 0.393601 0.821320 H\n0.942778 0.606399 0.678680 H\n0.557222 0.606399 0.178680 H\n0.057222 0.393601 0.321320 H\n0.427629 0.667613 0.775131 H\n0.927629 0.332387 0.724869 H\n0.572371 0.332387 0.224869 H\n0.072371 0.667613 0.275131 H\n0.547486 0.562820 0.799733 H\n0.047486 0.437180 0.700267 H\n0.452514 0.437180 0.200267 H\n0.952514 0.562820 0.299733 H\n0.536381 0.629306 0.612542 H\n0.036381 0.370694 0.887458 H\n0.463619 0.370694 0.387458 H\n0.963619 0.629306 0.112542 H\n0.601783 0.692503 0.682051 H\n0.101783 0.307497 0.817949 H\n0.398217 0.307497 0.317949 H\n0.898217 0.692503 0.182051 H\n0.483036 0.802893 0.655212 H\n0.983036 0.197107 0.844788 H\n0.516964 0.197107 0.344788 H\n0.016964 0.802893 0.155212 H\n0.824407 0.186438 0.029531 C\n0.324407 0.813562 0.470469 C\n0.175593 0.813562 0.970469 C\n0.675593 0.186438 0.529531 C\n0.647189 0.175172 0.015851 C\n0.147189 0.824828 0.484149 C\n0.352811 0.824828 0.984149 C\n0.852811 0.175172 0.515851 C\n0.721502 0.450741 0.057710 C\n0.221502 0.549259 0.442290 C\n0.278498 0.549259 0.942290 C\n0.778498 0.450741 0.557710 C\n0.543046 0.287499 0.723941 C\n0.043046 0.712501 0.776059 C\n0.456954 0.712501 0.276059 C\n0.956954 0.287499 0.223941 C\n0.474668 0.530657 0.782929 C\n0.974668 0.469343 0.717071 C\n0.525332 0.469343 0.217071 C\n0.025332 0.530657 0.282929 C\n0.530185 0.665638 0.662116 C\n0.030185 0.334362 0.837884 C\n0.469815 0.334362 0.337884 C\n0.969815 0.665638 0.162116 C\n0.733645 0.314427 0.011152 N\n0.233645 0.685573 0.488848 N\n0.266355 0.685573 0.988848 N\n0.766355 0.314427 0.511152 N\n0.484953 0.482995 0.715089 N\n0.984953 0.517005 0.784911 N\n0.515047 0.517005 0.284911 N\n0.015047 0.482995 0.215089 N\n0.229813 0.675470 0.154115 Cl\n0.729813 0.324530 0.345885 Cl\n0.770187 0.324530 0.845885 Cl\n0.270187 0.675470 0.654115 Cl\n0.397013 0.225473 0.094606 Cl\n0.897013 0.774527 0.405394 Cl\n0.602987 0.774527 0.905394 Cl\n0.102987 0.225473 0.594606 Cl\n0.102853 0.253847 0.075297 Cl\n0.602853 0.746153 0.424703 Cl\n0.897147 0.746153 0.924703 Cl\n0.397147 0.253847 0.575297 Cl\n0.215193 0.062283 0.280610 Cl\n0.715193 0.937717 0.219390 Cl\n0.784807 0.937717 0.719390 Cl\n0.284807 0.062283 0.780610 Cl\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 1.753034613170191,
"density_atomic": 0.07530323891040468,
"volume": 1752.9126490435926,
"volume_molar": 7.997186903428027,
"formula_full": "Hg4 H80 C24 N8 Cl16",
"formula_reduced": "HgH20C6(NCl2)2",
"formula_anonymous": "AB2C4D6E20",
"energy": -643.49708446,
"energy_per_atom": -4.8749779125757575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.78508446,
"band_gap": 3.2998000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.808000Z",
"spacegroup": 14
},
{
"id": "mp-19220",
"created_at": "2022-09-04T14:40:52.277081Z",
"structure_string": "Ca4 Si8 Ni4 O24\n1.0\n5.184300 0.007825 1.077175\n-3.912760 6.523802 6.207962\n-1.250362 -6.521491 6.065203\nCa Si Ni O\n4 8 4 24\ndirect\n0.250000 0.500000 0.202986 Ca\n0.750000 0.000000 0.702986 Ca\n0.750002 0.500001 0.797014 Ca\n0.250001 0.000000 0.297014 Ca\n0.559596 0.286996 0.092975 Si\n0.059595 0.786995 0.592976 Si\n0.940404 0.713005 0.092976 Si\n0.440403 0.213005 0.592975 Si\n0.059595 0.286995 0.907025 Si\n0.559595 0.786995 0.407025 Si\n0.440405 0.713005 0.907025 Si\n0.940405 0.213004 0.407024 Si\n0.249999 0.000000 0.908561 Ni\n0.749999 0.000001 0.091438 Ni\n0.750000 0.500000 0.408561 Ni\n0.249999 0.500001 0.591438 Ni\n0.857948 0.350900 0.018617 O\n0.357947 0.850899 0.518617 O\n0.642053 0.649100 0.018619 O\n0.142052 0.149100 0.518619 O\n0.142054 0.649101 0.981382 O\n0.642054 0.149101 0.481382 O\n0.357946 0.350899 0.981382 O\n0.857946 0.850899 0.481382 O\n0.540878 0.361434 0.249958 O\n0.040878 0.861434 0.749958 O\n0.959121 0.638565 0.249958 O\n0.459121 0.138565 0.749958 O\n0.459122 0.638566 0.750042 O\n0.959122 0.138566 0.250042 O\n0.040878 0.361434 0.750043 O\n0.540878 0.861434 0.250042 O\n0.973563 0.115779 0.912797 O\n0.473563 0.615779 0.412797 O\n0.526436 0.884220 0.912797 O\n0.026436 0.384220 0.412797 O\n0.473563 0.115779 0.087203 O\n0.973562 0.615779 0.587203 O\n0.026438 0.884221 0.087203 O\n0.526438 0.384221 0.587203 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O-Si",
"density": 3.692304879138714,
"density_atomic": 0.08860957220920904,
"volume": 451.41849805525715,
"volume_molar": 6.796264342391361,
"formula_full": "Ca4 Si8 Ni4 O24",
"formula_reduced": "CaSi2NiO6",
"formula_anonymous": "ABC2D6",
"energy": -311.25532065,
"energy_per_atom": -7.7813830162499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.60332065,
"band_gap": 4.2294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.531000Z",
"spacegroup": 15
},
{
"id": "mp-1521128",
"created_at": "2022-09-04T14:40:57.278939Z",
"structure_string": "Ba1 Ca1 Dy1 Sb1 O6\n1.0\n0.000000 -4.205666 -4.205666\n4.205666 -0.000000 -4.205666\n4.205666 -4.205666 0.000000\nBa Ca Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737547 0.262453 0.262453 O\n0.262453 0.737547 0.737547 O\n0.737547 0.262453 0.737547 O\n0.262453 0.737547 0.262453 O\n0.737547 0.737547 0.262453 O\n0.262453 0.262453 0.737547 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Dy",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Dy-O-Sb",
"density": 6.2242259229143135,
"density_atomic": 0.06721491687031646,
"volume": 148.7764988134087,
"volume_molar": 8.9595301763432,
"formula_full": "Ba1 Ca1 Dy1 Sb1 O6",
"formula_reduced": "BaCaDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.41578868,
"energy_per_atom": -7.241578868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.29378868,
"band_gap": 3.3728,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.752000Z",
"spacegroup": 216
},
{
"id": "mp-1233680",
"created_at": "2022-09-04T14:41:04.005628Z",
"structure_string": "Rb2 Ca1 Nb2 Te2 O12\n1.0\n-5.264957 0.006851 -5.266089\n5.271808 -5.271808 0.000000\n-5.376353 -5.376353 0.110421\nRb Ca Nb Te O\n2 1 2 2 12\ndirect\n0.652369 0.326184 0.530059 Rb\n0.347631 0.673816 0.469941 Rb\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.846089 0.923044 0.342423 O\n0.626796 0.313398 0.920617 O\n0.253806 0.901964 0.917342 O\n0.236621 0.303410 0.307492 O\n0.253806 0.351842 0.917342 O\n0.236621 0.933210 0.307492 O\n0.153911 0.076956 0.657577 O\n0.373204 0.686602 0.079383 O\n0.746194 0.098036 0.082658 O\n0.763379 0.696590 0.692508 O\n0.746194 0.648158 0.082658 O\n0.763379 0.066790 0.692508 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Ca",
"Nb",
"Te",
"O"
],
"chemical_system": "Ca-Nb-O-Rb-Te",
"density": 4.647350830999197,
"density_atomic": 0.06300248167659903,
"volume": 301.5754220211481,
"volume_molar": 9.558577058777672,
"formula_full": "Rb2 Ca1 Nb2 Te2 O12",
"formula_reduced": "Rb2CaNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -133.81153245000002,
"energy_per_atom": -7.042712234210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.56753245,
"band_gap": 1.0904999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.360000Z",
"spacegroup": 12
},
{
"id": "mp-1522312",
"created_at": "2022-09-04T14:40:56.011992Z",
"structure_string": "Ba4 Ca4 La4 Bi4 O24\n1.0\n8.705880 0.000000 0.000000\n0.000000 8.681780 0.000000\n0.000000 0.000000 8.754660\nBa Ca La Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.254267 0.249593 0.246009 La\n0.745733 0.750407 0.246009 La\n0.745733 0.249593 0.753991 La\n0.254267 0.750407 0.753991 La\n0.744763 0.747584 0.757457 Bi\n0.255237 0.252416 0.757457 Bi\n0.255237 0.747584 0.242543 Bi\n0.744763 0.252416 0.242543 Bi\n0.985029 0.211174 0.281360 O\n0.014971 0.788826 0.281360 O\n0.014971 0.211174 0.718640 O\n0.985029 0.788826 0.718640 O\n0.299853 0.985242 0.187103 O\n0.299853 0.014758 0.812897 O\n0.700147 0.014758 0.187103 O\n0.700147 0.985242 0.812897 O\n0.192058 0.301670 0.988948 O\n0.807942 0.301670 0.011052 O\n0.192058 0.698330 0.011052 O\n0.807942 0.698330 0.988948 O\n0.511126 0.304603 0.190756 O\n0.488874 0.695397 0.190756 O\n0.488874 0.304603 0.809244 O\n0.511126 0.695397 0.809244 O\n0.226190 0.511545 0.297409 O\n0.226190 0.488455 0.702591 O\n0.773810 0.488455 0.297409 O\n0.773810 0.511545 0.702591 O\n0.307418 0.199979 0.518572 O\n0.692582 0.199979 0.481428 O\n0.307418 0.800021 0.481428 O\n0.692582 0.800021 0.518572 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-La-O",
"density": 6.23649827513697,
"density_atomic": 0.06045041044435204,
"volume": 661.6993946934773,
"volume_molar": 9.962117239127291,
"formula_full": "Ba4 Ca4 La4 Bi4 O24",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -280.07446666,
"energy_per_atom": -7.0018616665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.58646666,
"band_gap": 1.8574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.162000Z",
"spacegroup": 16
},
{
"id": "mp-1095234",
"created_at": "2022-09-04T14:40:56.148039Z",
"structure_string": "Dy2 Nb2 O8\n1.0\n5.252842 -0.000000 0.000000\n0.000000 5.252842 0.000000\n-2.626421 -2.626421 5.579218\nDy Nb O\n2 2 8\ndirect\n0.625000 0.875000 0.250000 Dy\n0.375000 0.125000 0.750000 Dy\n0.125000 0.375000 0.250000 Nb\n0.875000 0.625000 0.750000 Nb\n0.782296 0.461954 0.071924 O\n0.289627 0.109969 0.071924 O\n0.961954 0.789627 0.571924 O\n0.609969 0.282296 0.571924 O\n0.217704 0.538046 0.928076 O\n0.710373 0.890031 0.928076 O\n0.038046 0.210373 0.428076 O\n0.390031 0.717704 0.428076 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Nb",
"O"
],
"chemical_system": "Dy-Nb-O",
"density": 6.890605867980938,
"density_atomic": 0.07795055992665474,
"volume": 153.94373063248094,
"volume_molar": 7.725590124902699,
"formula_full": "Dy2 Nb2 O8",
"formula_reduced": "DyNbO4",
"formula_anonymous": "ABC4",
"energy": -111.83370675999998,
"energy_per_atom": -9.319475563333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.33770676,
"band_gap": 3.7097,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.419000Z",
"spacegroup": 88
},
{
"id": "mp-755348",
"created_at": "2022-09-04T14:41:06.604390Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n-2.901734 3.362178 2.366496\n1.450753 2.593244 -7.256288\n-2.995780 -3.353105 -2.360152\nLi Ti Ni O\n4 2 4 10\ndirect\n0.097357 0.194705 0.499994 Li\n0.202640 0.405288 0.000008 Li\n0.900924 0.801878 0.499995 Li\n0.399076 0.798121 0.000006 Li\n0.296341 0.592708 0.500000 Ti\n0.003653 0.007281 0.999999 Ti\n0.601329 0.202639 0.000014 Ni\n0.497693 0.995316 0.500002 Ni\n0.698696 0.397407 0.499986 Ni\n0.802293 0.604668 0.999998 Ni\n0.650006 0.799992 0.749985 O\n0.149986 0.799992 0.250014 O\n0.847230 0.187424 0.756892 O\n0.452786 0.412580 0.743101 O\n0.959794 0.412574 0.256926 O\n0.340194 0.187432 0.243080 O\n0.059467 0.596503 0.733424 O\n0.537035 0.596508 0.266579 O\n0.240556 0.003493 0.766610 O\n0.762940 0.003489 0.233389 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.785495676503789,
"density_atomic": 0.11121297103352586,
"volume": 179.83513806110685,
"volume_molar": 5.414962574990095,
"formula_full": "Li4 Ti2 Ni4 O10",
"formula_reduced": "Li2TiNi2O5",
"formula_anonymous": "AB2C2D5",
"energy": -140.64960507,
"energy_per_atom": -7.0324802535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.61560507,
"band_gap": 1.5482000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.411000Z",
"spacegroup": 15
},
{
"id": "mp-581738",
"created_at": "2022-09-04T14:40:57.255092Z",
"structure_string": "Cs12 Bi4 Se12\n1.0\n10.848795 0.000000 0.000000\n0.000000 10.848795 0.000000\n0.000000 0.000000 10.848795\nCs Bi Se\n12 4 12\ndirect\n0.180351 0.680351 0.819649 Cs\n0.311537 0.688463 0.188463 Cs\n0.930082 0.430082 0.069918 Cs\n0.811537 0.811537 0.811537 Cs\n0.430082 0.069918 0.930082 Cs\n0.680351 0.819649 0.180351 Cs\n0.569918 0.569918 0.569918 Cs\n0.819649 0.180351 0.680351 Cs\n0.688463 0.188463 0.311537 Cs\n0.069918 0.930082 0.430082 Cs\n0.188463 0.311537 0.688463 Cs\n0.319649 0.319649 0.319649 Cs\n0.528208 0.471792 0.971792 Bi\n0.028208 0.028208 0.028208 Bi\n0.971792 0.528208 0.471792 Bi\n0.471792 0.971792 0.528208 Bi\n0.292810 0.395426 0.995537 Se\n0.792810 0.104574 0.004463 Se\n0.707190 0.895426 0.504463 Se\n0.995537 0.292810 0.395426 Se\n0.895426 0.504463 0.707190 Se\n0.104574 0.004463 0.792810 Se\n0.207190 0.604574 0.495537 Se\n0.395426 0.995537 0.292810 Se\n0.604574 0.495537 0.207190 Se\n0.504463 0.707190 0.895426 Se\n0.004463 0.792810 0.104574 Se\n0.495537 0.207190 0.604574 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Bi",
"Se"
],
"chemical_system": "Bi-Cs-Se",
"density": 4.39342993762047,
"density_atomic": 0.021928732153579246,
"volume": 1276.8636054241645,
"volume_molar": 27.46232986851935,
"formula_full": "Cs12 Bi4 Se12",
"formula_reduced": "Cs3BiSe3",
"formula_anonymous": "AB3C3",
"energy": -100.5841204,
"energy_per_atom": -3.5922900142857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.9201204,
"band_gap": 2.0207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.991000Z",
"spacegroup": 198
},
{
"id": "mp-1259496",
"created_at": "2022-09-04T14:41:00.034636Z",
"structure_string": "Mg4 Si8 Ni4 O24\n1.0\n-5.030132 -0.142904 5.485840\n6.529134 6.563047 1.726345\n-3.778078 6.386785 -0.587121\nMg Si Ni O\n4 8 4 24\ndirect\n0.754001 0.875015 0.370983 Mg\n0.754000 0.375016 0.870987 Mg\n0.246000 0.624985 0.129017 Mg\n0.246003 0.124984 0.629010 Mg\n0.387283 0.421820 0.787456 Si\n0.387274 0.921811 0.287456 Si\n0.790738 0.828193 0.784518 Si\n0.790733 0.328193 0.284526 Si\n0.209262 0.671807 0.715482 Si\n0.209268 0.171806 0.215474 Si\n0.612717 0.078181 0.712544 Si\n0.612726 0.578189 0.212545 Si\n0.902419 0.125069 0.972530 Ni\n0.097580 0.374931 0.527470 Ni\n0.902417 0.625065 0.472556 Ni\n0.097582 0.874934 0.027444 Ni\n0.384730 0.601122 0.721261 O\n0.384731 0.101118 0.221260 O\n0.677630 0.648885 0.966375 O\n0.677625 0.148882 0.466379 O\n0.615270 0.898878 0.778739 O\n0.615269 0.398881 0.278741 O\n0.322370 0.851114 0.533625 O\n0.322375 0.351118 0.033621 O\n0.621092 0.443182 0.689046 O\n0.621075 0.943166 0.189040 O\n0.867763 0.806813 0.572069 O\n0.867746 0.306803 0.072083 O\n0.378909 0.056818 0.810954 O\n0.378925 0.556834 0.310961 O\n0.132237 0.693187 0.927932 O\n0.132254 0.193197 0.427917 O\n0.031353 0.546385 0.663128 O\n0.031357 0.046384 0.163117 O\n0.790439 0.203603 0.765073 O\n0.790452 0.703603 0.265078 O\n0.209561 0.296397 0.734928 O\n0.209547 0.796397 0.234922 O\n0.968647 0.953614 0.836873 O\n0.968643 0.453616 0.336883 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Si",
"density": 3.5499066343979417,
"density_atomic": 0.09090623485468576,
"volume": 440.0138237376158,
"volume_molar": 6.624562957234379,
"formula_full": "Mg4 Si8 Ni4 O24",
"formula_reduced": "MgSi2NiO6",
"formula_anonymous": "ABC2D6",
"energy": -304.57420433,
"energy_per_atom": -7.61435510825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.92220433,
"band_gap": 4.5639,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.572000Z",
"spacegroup": 15
}
]
}