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=formula_anonymous&page=91",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=89",
"results": [
{
"id": "mp-1180710",
"created_at": "2022-09-04T14:41:04.653764Z",
"structure_string": "Na24 B52 O90\n1.0\n9.309882 0.000000 -2.540173\n-0.859818 10.237355 -3.151283\n0.006845 0.011093 18.355802\nNa B O\n24 52 90\ndirect\n0.389379 0.309197 0.909799 Na\n0.720347 0.324775 0.752971 Na\n0.589759 0.834124 0.406269 Na\n0.305129 0.197227 0.399466 Na\n0.032624 0.824775 0.752971 Na\n0.816511 0.334124 0.406269 Na\n0.694871 0.797761 0.600534 Na\n0.035056 0.222286 0.911034 Na\n0.504216 0.299181 0.255425 Na\n0.964944 0.311252 0.088966 Na\n0.495784 0.043756 0.744575 Na\n0.479580 0.899397 0.090201 Na\n0.279653 0.571804 0.247029 Na\n0.094337 0.697227 0.399466 Na\n0.520420 0.809197 0.909799 Na\n0.751209 0.799181 0.255425 Na\n0.875979 0.722286 0.911034 Na\n0.905663 0.297761 0.600534 Na\n0.248791 0.543756 0.744575 Na\n0.967376 0.071804 0.247029 Na\n0.410241 0.427855 0.593731 Na\n0.183489 0.927855 0.593731 Na\n0.610621 0.399397 0.090201 Na\n0.124021 0.811252 0.088966 Na\n0.920565 0.015406 0.047419 B\n0.603317 0.230600 0.540330 B\n0.791115 0.854591 0.087344 B\n0.567283 0.037144 0.308385 B\n0.431316 0.162176 0.605968 B\n0.106430 0.433935 0.535000 B\n0.582997 0.586813 0.765619 B\n0.893570 0.898935 0.465000 B\n0.690748 0.793623 0.771051 B\n0.062987 0.190270 0.459670 B\n0.817378 0.321194 0.234381 B\n0.428571 0.933935 0.535000 B\n0.417003 0.821194 0.234381 B\n0.182622 0.086813 0.765619 B\n0.660885 0.072353 0.611333 B\n0.339115 0.461020 0.388667 B\n0.269735 0.152280 0.129384 B\n0.741102 0.537144 0.308385 B\n0.919095 0.087966 0.697031 B\n0.777936 0.587966 0.697031 B\n0.080905 0.390936 0.302969 B\n0.639631 0.118102 0.986288 B\n0.380916 0.598867 0.123064 B\n0.873146 0.467987 0.952581 B\n0.432717 0.728759 0.691615 B\n0.257851 0.975803 0.876936 B\n0.619084 0.475803 0.876936 B\n0.174652 0.662176 0.605968 B\n0.703771 0.267247 0.912656 B\n0.950448 0.572353 0.611333 B\n0.568684 0.556208 0.394032 B\n0.296229 0.354591 0.087344 B\n0.258898 0.228759 0.691615 B\n0.346658 0.618102 0.986288 B\n0.360369 0.131814 0.013712 B\n0.730265 0.022896 0.870616 B\n0.919697 0.522572 0.228949 B\n0.079435 0.967987 0.952581 B\n0.742149 0.098867 0.123064 B\n0.396683 0.690270 0.459670 B\n0.080303 0.293623 0.771051 B\n0.571429 0.398935 0.465000 B\n0.222064 0.890936 0.302969 B\n0.140352 0.522896 0.870616 B\n0.825348 0.056208 0.394032 B\n0.937013 0.730600 0.540330 B\n0.859648 0.652280 0.129384 B\n0.309252 0.022572 0.228949 B\n0.653342 0.631814 0.013712 B\n0.208885 0.767247 0.912656 B\n0.049552 0.961020 0.388667 B\n0.126854 0.515406 0.047419 B\n0.656535 0.714418 0.817344 O\n0.323543 0.803800 0.287194 O\n0.950784 0.597038 0.179122 O\n0.919276 0.174819 0.454687 O\n0.878859 0.783797 0.140391 O\n0.890593 0.887786 0.042800 O\n0.696027 0.107476 0.353372 O\n0.263137 0.002317 0.805197 O\n0.555087 0.902176 0.289633 O\n0.785612 0.023422 0.656322 O\n0.605288 0.333387 0.865689 O\n0.870710 0.523422 0.656322 O\n0.963650 0.303800 0.287194 O\n0.736863 0.197120 0.194803 O\n0.353395 0.812045 0.494074 O\n0.140679 0.312045 0.494074 O\n0.331160 0.738387 0.973409 O\n0.292500 0.588942 0.428157 O\n1.000000 0.046120 1.000000 O\n0.135657 0.088942 0.428157 O\n0.152207 0.387786 0.042800 O\n0.563951 0.551729 0.944642 O\n0.129290 0.867100 0.343678 O\n0.785155 0.723965 0.721270 O\n0.080724 0.720132 0.545313 O\n0.619308 0.107086 0.055358 O\n0.707500 0.160785 0.571843 O\n0.535411 0.674819 0.454687 O\n0.738468 0.143406 0.859609 O\n0.542060 0.502317 0.805197 O\n0.219925 0.618591 0.098061 O\n0.214388 0.367100 0.343678 O\n0.673988 0.008201 0.931186 O\n0.936116 0.223965 0.721270 O\n0.026462 0.903321 0.451744 O\n0.343465 0.897074 0.182656 O\n0.642249 0.238387 0.973409 O\n0.878136 0.118591 0.098061 O\n0.214845 0.002695 0.278730 O\n0.771662 0.917916 0.820878 O\n0.908296 0.983161 0.340612 O\n0.091704 0.642548 0.659388 O\n0.380692 0.051729 0.944642 O\n0.109407 0.844986 0.957200 O\n0.734546 0.402176 0.289633 O\n0.121141 0.643406 0.859609 O\n0.436049 0.607086 0.055358 O\n0.839191 0.397074 0.182656 O\n0.257198 0.508201 0.931186 O\n0.432317 0.483161 0.340612 O\n0.425282 0.403321 0.451744 O\n0.739599 0.967698 0.134311 O\n0.657345 0.607476 0.353372 O\n0.121864 0.020531 0.901939 O\n0.457940 0.697120 0.194803 O\n0.864343 0.660785 0.571843 O\n0.646605 0.317970 0.505926 O\n0.326012 0.077014 0.068814 O\n0.835138 0.603313 0.283502 O\n0.036350 0.016606 0.712806 O\n0.063884 0.502695 0.278730 O\n0.464589 0.220132 0.545313 O\n0.228338 0.097038 0.179122 O\n1.000000 0.546120 1.000000 O\n0.668840 0.764978 0.026591 O\n0.786852 0.970091 0.437084 O\n0.650232 0.470091 0.437084 O\n0.973538 0.451577 0.548256 O\n0.574718 0.951577 0.548256 O\n0.742802 0.577014 0.068814 O\n0.265454 0.112543 0.710367 O\n0.349768 0.033008 0.562916 O\n0.444913 0.612543 0.710367 O\n0.859321 0.817970 0.505926 O\n0.394712 0.467698 0.134311 O\n0.551636 0.819811 0.716498 O\n0.567683 0.142548 0.659388 O\n0.780075 0.520531 0.901939 O\n0.213148 0.533008 0.562916 O\n0.260401 0.833387 0.865689 O\n0.357751 0.264978 0.026591 O\n0.676457 0.516606 0.712806 O\n0.303973 0.754104 0.646628 O\n0.448364 0.103313 0.283502 O\n0.847793 0.344986 0.957200 O\n0.164862 0.319811 0.716498 O\n0.342655 0.254104 0.646628 O\n0.160809 0.214418 0.817344 O\n0.049216 0.417916 0.820878 O\n0.261532 0.283797 0.140391 O\n",
"nsites": 166,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.4233270237117233,
"density_atomic": 0.09485752973002784,
"volume": 1749.9928626904934,
"volume_molar": 6.348616474769581,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.27449725,
"energy_per_atom": -7.712496971385542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.44449725,
"band_gap": 4.6485,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.276000Z",
"spacegroup": 45
},
{
"id": "mp-657344",
"created_at": "2022-09-04T14:46:12.464484Z",
"structure_string": "Na24 B52 O90\n1.0\n9.640269 0.000000 0.000000\n0.010733 -10.747420 0.000000\n-4.818835 5.347680 -16.855770\nNa B O\n24 52 90\ndirect\n0.478571 0.686758 0.089359 Na\n0.965043 0.676412 0.248787 Na\n0.181201 0.164761 0.592903 Na\n0.905490 0.803901 0.601399 Na\n0.282561 0.173866 0.248119 Na\n0.412706 0.664615 0.594697 Na\n0.098095 0.201255 0.399845 Na\n0.125304 0.774903 0.089236 Na\n0.247315 0.698156 0.744727 Na\n0.874347 0.690664 0.911644 Na\n0.752841 0.955837 0.254400 Na\n0.389243 0.097560 0.910829 Na\n0.031102 0.426111 0.752415 Na\n0.693349 0.302239 0.599029 Na\n0.611876 0.190843 0.089150 Na\n0.493555 0.200182 0.744498 Na\n0.961927 0.275976 0.088951 Na\n0.306976 0.702209 0.399989 Na\n0.502284 0.454079 0.253226 Na\n0.715642 0.928778 0.752503 Na\n0.814192 0.574398 0.406115 Na\n0.590224 0.073106 0.407722 Na\n0.517285 0.598383 0.909155 Na\n0.036631 0.185358 0.910999 Na\n0.873358 0.985410 0.952814 B\n0.064315 0.770971 0.459828 B\n0.702484 0.144681 0.911579 B\n0.258559 0.962443 0.691117 B\n0.825349 0.838908 0.394780 B\n0.571678 0.566024 0.465725 B\n0.815719 0.413469 0.234887 B\n0.428055 0.101706 0.535285 B\n0.918681 0.206409 0.228757 B\n0.602038 0.809593 0.540680 B\n0.581419 0.678353 0.765059 B\n0.894138 0.067013 0.465522 B\n0.182470 0.179025 0.764905 B\n0.419190 0.911958 0.233968 B\n0.049141 0.928422 0.388183 B\n0.950576 0.539639 0.611012 B\n0.140453 0.847752 0.870631 B\n0.432247 0.461986 0.691134 B\n0.222610 0.911077 0.302163 B\n0.079832 0.412165 0.303633 B\n0.776600 0.608509 0.696150 B\n0.653489 0.881866 0.013798 B\n0.257013 0.400605 0.876684 B\n0.920000 0.531887 0.047946 B\n0.740837 0.269653 0.308347 B\n0.382616 0.023898 0.123207 B\n0.740451 0.524023 0.123245 B\n0.570372 0.338818 0.394776 B\n0.792148 0.733348 0.087983 B\n0.339787 0.428178 0.388516 B\n0.174627 0.443852 0.605449 B\n0.207879 0.645142 0.912366 B\n0.567560 0.770486 0.308744 B\n0.360804 0.380142 0.013165 B\n0.347287 0.867578 0.986343 B\n0.860956 0.977546 0.129035 B\n0.690837 0.478031 0.771165 B\n0.127332 0.031102 0.047637 B\n0.618973 0.900620 0.876631 B\n0.937479 0.310963 0.540009 B\n0.310479 0.705384 0.228430 B\n0.107440 0.602231 0.535108 B\n0.918701 0.109554 0.696430 B\n0.269154 0.475689 0.128830 B\n0.430762 0.943523 0.605748 B\n0.398458 0.271858 0.460901 B\n0.728796 0.347280 0.870358 B\n0.080550 0.977753 0.770450 B\n0.636819 0.366437 0.985841 B\n0.295422 0.231469 0.086985 B\n0.659941 0.039179 0.611335 B\n0.078925 0.484486 0.952881 B\n0.838233 0.286544 0.182834 O\n0.035824 0.196264 0.711843 O\n0.771557 0.404222 0.821607 O\n0.462900 0.824897 0.544975 O\n0.735672 0.215380 0.858194 O\n0.847377 0.112602 0.956551 O\n0.343612 0.892247 0.646940 O\n0.460547 0.997607 0.194979 O\n0.264700 0.097348 0.709531 O\n0.129327 0.975955 0.342664 O\n0.739120 0.666850 0.134636 O\n0.213956 0.476277 0.343259 O\n0.672808 0.694203 0.710689 O\n0.541719 0.802833 0.804688 O\n0.860104 0.188808 0.506486 O\n0.646172 0.687977 0.507247 O\n0.356471 0.259694 0.025716 O\n0.864603 0.411989 0.571521 O\n0.999425 0.954007 0.000534 O\n0.706085 0.910721 0.572305 O\n0.108317 0.611726 0.956893 O\n0.617152 0.446392 0.055608 O\n0.785001 0.132940 0.655655 O\n0.062124 0.276228 0.279956 O\n0.537426 0.281647 0.456031 O\n0.563560 0.892362 0.944342 O\n0.135844 0.839923 0.427554 O\n0.080762 0.326111 0.544189 O\n0.879980 0.857551 0.140898 O\n0.734679 0.498467 0.195446 O\n0.122636 0.380742 0.902922 O\n0.869535 0.633087 0.655680 O\n0.742971 0.991868 0.068755 O\n0.215514 0.775135 0.277987 O\n0.574080 0.096141 0.548050 O\n0.161556 0.102985 0.816822 O\n0.670597 0.761699 0.026438 O\n0.780208 0.882005 0.901866 O\n0.936014 0.998230 0.721276 O\n0.951747 0.083496 0.178055 O\n0.566638 0.017276 0.659414 O\n0.434004 0.358102 0.340906 O\n0.437540 0.947727 0.055219 O\n0.152009 0.153723 0.042567 O\n0.443225 0.597094 0.710584 O\n0.260120 0.355073 0.139929 O\n0.381350 0.391221 0.943789 O\n0.655800 0.603482 0.817142 O\n0.327081 0.489683 0.068529 O\n0.091533 0.516306 0.659169 O\n0.974382 0.597886 0.548320 O\n0.604883 0.031234 0.864861 O\n0.304158 0.391498 0.645806 O\n0.221396 0.978647 0.098265 O\n0.262018 0.303548 0.804296 O\n0.293956 0.340385 0.428540 O\n0.141885 0.683916 0.494490 O\n0.256237 0.923075 0.931970 O\n0.552341 0.396657 0.716008 O\n0.324728 0.981955 0.286631 O\n0.785983 0.498085 0.721727 O\n0.920085 0.780666 0.454706 O\n0.050324 0.903224 0.820446 O\n0.999484 0.453777 0.000489 O\n0.640200 0.233382 0.972638 O\n0.348978 0.029919 0.562699 O\n0.214008 0.530895 0.563106 O\n0.425489 0.548626 0.451763 O\n0.026547 0.049322 0.451436 O\n0.672097 0.421555 0.931062 O\n0.556391 0.885996 0.289472 O\n0.787507 0.967967 0.438417 O\n0.733833 0.386410 0.289982 O\n0.354610 0.184463 0.495377 O\n0.258432 0.531581 0.865148 O\n0.832850 0.177888 0.282027 O\n0.906926 0.859191 0.340738 O\n0.875811 0.478781 0.098100 O\n0.651339 0.467828 0.437623 O\n0.394842 0.166363 0.134554 O\n0.331164 0.734339 0.973109 O\n0.962187 0.483651 0.287716 O\n0.658701 0.245590 0.354647 O\n0.163506 0.896282 0.715238 O\n0.892382 0.655382 0.044226 O\n0.449295 0.678761 0.283238 O\n0.696207 0.746474 0.355045 O\n0.345582 0.784496 0.182096 O\n0.228923 0.581375 0.178371 O\n0.121171 0.716428 0.859350 O\n",
"nsites": 166,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.428322324906922,
"density_atomic": 0.0950530633608575,
"volume": 1746.392952847832,
"volume_molar": 6.335556737543185,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.20044748,
"energy_per_atom": -7.712050888433735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.37044748,
"band_gap": 4.7415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.246000Z",
"spacegroup": 9
},
{
"id": "mp-640740",
"created_at": "2022-09-04T14:39:12.063741Z",
"structure_string": "Na24 B52 O90\n1.0\n9.300867 -0.000700 -2.538331\n-0.860582 10.236786 -3.152030\n0.008815 0.008064 18.349756\nNa B O\n24 52 90\ndirect\n0.389472 0.310578 0.908351 Na\n0.718777 0.321984 0.753585 Na\n0.587991 0.836568 0.407060 Na\n0.305838 0.197279 0.398925 Na\n0.035758 0.823828 0.753610 Na\n0.814897 0.332217 0.405925 Na\n0.695842 0.798363 0.600509 Na\n0.038762 0.224542 0.913407 Na\n0.506698 0.298079 0.257123 Na\n0.964922 0.314848 0.090264 Na\n0.496419 0.041569 0.745029 Na\n0.482077 0.899325 0.089846 Na\n0.282043 0.569163 0.246239 Na\n0.092823 0.698300 0.398365 Na\n0.518311 0.808572 0.910265 Na\n0.747558 0.798148 0.253922 Na\n0.876449 0.719669 0.909070 Na\n0.905071 0.299497 0.602296 Na\n0.248169 0.546329 0.745563 Na\n0.966223 0.068747 0.246039 Na\n0.410341 0.430225 0.592780 Na\n0.186276 0.926859 0.593333 Na\n0.611187 0.397606 0.088931 Na\n0.124256 0.814021 0.089381 Na\n0.922044 0.015987 0.047649 B\n0.603117 0.231456 0.540152 B\n0.792089 0.854642 0.087063 B\n0.567204 0.037498 0.308354 B\n0.431326 0.162362 0.605344 B\n0.104745 0.433359 0.535156 B\n0.581835 0.586012 0.764917 B\n0.893559 0.900218 0.466413 B\n0.691565 0.792335 0.770641 B\n0.063239 0.189322 0.460556 B\n0.817732 0.321089 0.234965 B\n0.428414 0.933133 0.534181 B\n0.416612 0.821199 0.234548 B\n0.182962 0.085879 0.765728 B\n0.660277 0.071812 0.610475 B\n0.339430 0.460167 0.387552 B\n0.271635 0.152989 0.130463 B\n0.741164 0.537997 0.308338 B\n0.918688 0.087699 0.697396 B\n0.777915 0.586372 0.696826 B\n0.080983 0.390418 0.302461 B\n0.639881 0.117393 0.986055 B\n0.382215 0.598988 0.123440 B\n0.873379 0.465786 0.952204 B\n0.432863 0.728520 0.690705 B\n0.257355 0.974562 0.876664 B\n0.618999 0.474556 0.876188 B\n0.173673 0.662271 0.605566 B\n0.702770 0.265684 0.911909 B\n0.950069 0.571870 0.611300 B\n0.568807 0.556874 0.393838 B\n0.297596 0.354472 0.088078 B\n0.258794 0.227149 0.691255 B\n0.345457 0.619302 0.987277 B\n0.360651 0.130687 0.013996 B\n0.730879 0.021905 0.870425 B\n0.918802 0.522121 0.228279 B\n0.078790 0.968243 0.952189 B\n0.743016 0.099344 0.123367 B\n0.395048 0.689264 0.458916 B\n0.080944 0.292958 0.771351 B\n0.571807 0.400504 0.465335 B\n0.221900 0.891149 0.303241 B\n0.140504 0.523251 0.871141 B\n0.825424 0.055723 0.394343 B\n0.935940 0.731157 0.541208 B\n0.860393 0.652205 0.128945 B\n0.309303 0.022569 0.229064 B\n0.654129 0.631742 0.013193 B\n0.207181 0.767172 0.912786 B\n0.049454 0.960779 0.389200 B\n0.127102 0.515084 0.048067 B\n0.655821 0.713338 0.816757 O\n0.322857 0.803580 0.286994 O\n0.951186 0.595610 0.178221 O\n0.919171 0.173979 0.454899 O\n0.879393 0.783869 0.140371 O\n0.892033 0.888494 0.043043 O\n0.696019 0.107609 0.353842 O\n0.263543 0.000890 0.805048 O\n0.554329 0.902748 0.289724 O\n0.785321 0.023829 0.655931 O\n0.604425 0.332289 0.864964 O\n0.872166 0.522367 0.657053 O\n0.963916 0.303347 0.287242 O\n0.737289 0.196592 0.195580 O\n0.352609 0.811039 0.494168 O\n0.140588 0.311170 0.495913 O\n0.329040 0.739177 0.974369 O\n0.291216 0.587709 0.426906 O\n0.002177 0.047626 0.000847 O\n0.135945 0.088480 0.428397 O\n0.152621 0.388088 0.044740 O\n0.564342 0.551509 0.943929 O\n0.129177 0.866880 0.344009 O\n0.786320 0.722317 0.721484 O\n0.079508 0.720784 0.545714 O\n0.619913 0.107568 0.055628 O\n0.706599 0.159732 0.570513 O\n0.533984 0.674838 0.453681 O\n0.736747 0.142048 0.858640 O\n0.541745 0.501033 0.804559 O\n0.220715 0.618799 0.098379 O\n0.215143 0.365871 0.342064 O\n0.675636 0.007617 0.931622 O\n0.935702 0.224084 0.722648 O\n0.026796 0.904648 0.453153 O\n0.343161 0.896922 0.182595 O\n0.640793 0.237040 0.972523 O\n0.879077 0.119517 0.098629 O\n0.215219 0.002804 0.279148 O\n0.772577 0.916804 0.820898 O\n0.908057 0.982130 0.340874 O\n0.091409 0.642585 0.659315 O\n0.380433 0.049413 0.945095 O\n0.107693 0.845248 0.956726 O\n0.736327 0.402839 0.290771 O\n0.120332 0.643495 0.859860 O\n0.437253 0.608305 0.055893 O\n0.838268 0.396159 0.182538 O\n0.256237 0.509059 0.932433 O\n0.433307 0.482428 0.339981 O\n0.425236 0.403346 0.451118 O\n0.740532 0.967793 0.134142 O\n0.657183 0.608258 0.353073 O\n0.120552 0.019315 0.900536 O\n0.458853 0.697114 0.195344 O\n0.863260 0.660412 0.572198 O\n0.647090 0.320418 0.507060 O\n0.327550 0.076994 0.069843 O\n0.832947 0.603445 0.281737 O\n0.035972 0.016524 0.713300 O\n0.062981 0.502254 0.278350 O\n0.464700 0.222049 0.545508 O\n0.228742 0.098141 0.180008 O\n0.000239 0.544387 0.999836 O\n0.669828 0.764796 0.025933 O\n0.786417 0.969805 0.437346 O\n0.650786 0.471883 0.437729 O\n0.971321 0.451537 0.547563 O\n0.574598 0.950567 0.547173 O\n0.743410 0.577010 0.068131 O\n0.266314 0.111359 0.710673 O\n0.350257 0.032962 0.561685 O\n0.443555 0.613047 0.710312 O\n0.859116 0.820349 0.507935 O\n0.396534 0.467759 0.134353 O\n0.552913 0.818569 0.715215 O\n0.567458 0.141893 0.658684 O\n0.780545 0.517689 0.900443 O\n0.211169 0.532805 0.562729 O\n0.259271 0.831954 0.865301 O\n0.356452 0.263963 0.026155 O\n0.674408 0.515328 0.711470 O\n0.304278 0.753644 0.645226 O\n0.448547 0.103758 0.283451 O\n0.847042 0.343487 0.956874 O\n0.164698 0.318055 0.716315 O\n0.341887 0.252749 0.646143 O\n0.161751 0.213921 0.817744 O\n0.050931 0.418387 0.820094 O\n0.265142 0.284555 0.141837 O\n",
"nsites": 166,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.4266862308414434,
"density_atomic": 0.09498902089364664,
"volume": 1747.5703869593517,
"volume_molar": 6.339828227877641,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.21344714,
"energy_per_atom": -7.712129199638554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.38344714,
"band_gap": 4.9737,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.805000Z",
"spacegroup": 1
},
{
"id": "mp-773019",
"created_at": "2022-09-04T14:43:18.995444Z",
"structure_string": "V12 O29\n1.0\n1.835554 14.225455 0.000000\n-1.835554 14.225455 0.000000\n0.000000 2.205610 10.088522\nV O\n12 29\ndirect\n0.937504 0.937504 0.086232 V\n0.851229 0.851229 0.343163 V\n0.821503 0.821503 0.026647 V\n0.697537 0.697537 0.207389 V\n0.607929 0.607929 0.467854 V\n0.586277 0.586277 0.144296 V\n0.413723 0.413723 0.855704 V\n0.392071 0.392071 0.532146 V\n0.302463 0.302463 0.792611 V\n0.178497 0.178497 0.973353 V\n0.148771 0.148771 0.656837 V\n0.062496 0.062496 0.913768 V\n0.900691 0.900691 0.902620 O\n0.941596 0.941596 0.240606 O\n0.875419 0.875419 0.514923 O\n0.861543 0.861543 0.161033 O\n0.806826 0.806826 0.839851 O\n0.793956 0.793956 0.388047 O\n0.763505 0.763505 0.122299 O\n0.701573 0.701573 0.361368 O\n0.630916 0.630916 0.635448 O\n0.666560 0.666560 0.024717 O\n0.623347 0.623347 0.278588 O\n0.571086 0.571086 0.961030 O\n0.550576 0.550576 0.502518 O\n0.532802 0.532802 0.233621 O\n0.467198 0.467198 0.766379 O\n0.000000 0.000000 0.000000 O\n0.449424 0.449424 0.497482 O\n0.428914 0.428914 0.038970 O\n0.376653 0.376653 0.721412 O\n0.333440 0.333440 0.975283 O\n0.369084 0.369084 0.364552 O\n0.298427 0.298427 0.638632 O\n0.236495 0.236495 0.877701 O\n0.206044 0.206044 0.611953 O\n0.193174 0.193174 0.160149 O\n0.138457 0.138457 0.838967 O\n0.124581 0.124581 0.485077 O\n0.058404 0.058404 0.759394 O\n0.099309 0.099309 0.097380 O\n",
"nsites": 41,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.389066067264447,
"density_atomic": 0.07782031492723174,
"volume": 526.8547170277877,
"volume_molar": 7.738520161003187,
"formula_full": "V12 O29",
"formula_reduced": "V12O29",
"formula_anonymous": "A12B29",
"energy": -346.12906445,
"energy_per_atom": -8.442172303658536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.80606445,
"band_gap": 0.5361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.718000Z",
"spacegroup": 12
},
{
"id": "mp-510554",
"created_at": "2022-09-04T14:41:21.721634Z",
"structure_string": "Nb12 O29\n1.0\n1.935187 10.565121 0.000000\n-1.935187 10.565121 0.000000\n0.000000 6.280703 14.729736\nNb O\n12 29\ndirect\n0.067032 0.067032 0.398728 Nb\n0.698227 0.698227 0.400668 Nb\n0.880440 0.880440 0.403103 Nb\n0.143769 0.143769 0.129162 Nb\n0.776037 0.776037 0.132695 Nb\n0.960018 0.960018 0.131476 Nb\n0.932968 0.932968 0.601272 Nb\n0.301773 0.301773 0.599332 Nb\n0.119560 0.119560 0.596897 Nb\n0.856231 0.856231 0.870838 Nb\n0.223963 0.223963 0.867305 Nb\n0.039982 0.039982 0.868524 Nb\n0.000000 0.000000 0.000000 O\n0.165630 0.165630 0.428381 O\n0.367032 0.367032 0.442280 O\n0.586591 0.586591 0.414241 O\n0.781448 0.781448 0.416085 O\n0.969507 0.969507 0.436648 O\n0.100204 0.100204 0.276394 O\n0.729391 0.729391 0.277712 O\n0.921572 0.921572 0.282354 O\n0.054985 0.054985 0.134672 O\n0.248215 0.248215 0.140986 O\n0.453696 0.453696 0.148810 O\n0.665740 0.665740 0.139026 O\n0.861462 0.861462 0.138868 O\n0.187642 0.187642 0.998768 O\n0.834370 0.834370 0.571619 O\n0.632968 0.632968 0.557720 O\n0.413409 0.413409 0.585759 O\n0.218552 0.218552 0.583915 O\n0.030493 0.030493 0.563352 O\n0.899796 0.899796 0.723606 O\n0.270609 0.270609 0.722288 O\n0.078428 0.078428 0.717646 O\n0.945015 0.945015 0.865328 O\n0.751785 0.751785 0.859014 O\n0.546304 0.546304 0.851190 O\n0.334260 0.334260 0.860974 O\n0.138538 0.138538 0.861132 O\n0.812358 0.812358 0.001232 O\n",
"nsites": 41,
"nelements": 2,
"elements": [
"Nb",
"O"
],
"chemical_system": "Nb-O",
"density": 4.352814068895341,
"density_atomic": 0.06807089876187866,
"volume": 602.3131873640103,
"volume_molar": 8.846865355878839,
"formula_full": "Nb12 O29",
"formula_reduced": "Nb12O29",
"formula_anonymous": "A12B29",
"energy": -389.28750479,
"energy_per_atom": -9.494817190000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.36450479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4829854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.887000Z",
"spacegroup": 12
},
{
"id": "mp-1470",
"created_at": "2022-09-04T14:48:00.206055Z",
"structure_string": "Nb24 O58\n1.0\n1.931848 -10.578153 0.000000\n1.931848 10.578153 0.000000\n0.000000 0.000000 29.500857\nNb O\n24 58\ndirect\n0.535040 0.464960 0.184948 Nb\n0.464960 0.535040 0.815052 Nb\n0.464960 0.535040 0.684948 Nb\n0.535040 0.464960 0.315052 Nb\n0.352197 0.647803 0.184819 Nb\n0.647803 0.352197 0.815181 Nb\n0.647803 0.352197 0.684819 Nb\n0.352197 0.647803 0.315181 Nb\n0.168954 0.831046 0.184533 Nb\n0.831046 0.168954 0.815467 Nb\n0.831046 0.168954 0.684533 Nb\n0.168954 0.831046 0.315467 Nb\n0.169174 0.830826 0.050466 Nb\n0.830826 0.169174 0.949534 Nb\n0.830826 0.169174 0.550466 Nb\n0.169174 0.830826 0.449534 Nb\n0.352010 0.647990 0.048304 Nb\n0.647990 0.352010 0.951696 Nb\n0.647990 0.352010 0.548304 Nb\n0.352010 0.647990 0.451696 Nb\n0.536551 0.463449 0.050714 Nb\n0.463449 0.536551 0.949286 Nb\n0.463449 0.536551 0.550714 Nb\n0.536551 0.463449 0.449286 Nb\n0.458036 0.541964 0.750000 O\n0.541964 0.458036 0.250000 O\n0.447874 0.552126 0.184317 O\n0.552126 0.447874 0.815683 O\n0.552126 0.447874 0.684317 O\n0.447874 0.552126 0.315683 O\n0.650646 0.349354 0.750000 O\n0.349354 0.650646 0.250000 O\n0.851526 0.148474 0.175522 O\n0.148474 0.851526 0.824478 O\n0.148474 0.851526 0.675522 O\n0.851526 0.148474 0.324478 O\n0.255775 0.744225 0.180302 O\n0.744225 0.255775 0.819698 O\n0.744225 0.255775 0.680302 O\n0.255775 0.744225 0.319698 O\n0.834436 0.165564 0.750000 O\n0.165564 0.834436 0.250000 O\n0.060368 0.939632 0.180132 O\n0.939632 0.060368 0.819868 O\n0.939632 0.060368 0.680132 O\n0.060368 0.939632 0.319868 O\n0.643446 0.356554 0.179803 O\n0.356554 0.643446 0.820197 O\n0.644283 0.355717 0.463318 O\n0.355717 0.644283 0.536682 O\n0.355717 0.644283 0.963318 O\n0.644283 0.355717 0.036682 O\n0.061346 0.938654 0.456347 O\n0.938654 0.061346 0.543653 O\n0.938654 0.061346 0.956347 O\n0.061346 0.938654 0.043653 O\n0.450681 0.549319 0.468927 O\n0.549319 0.450681 0.531073 O\n0.549319 0.450681 0.968927 O\n0.450681 0.549319 0.031073 O\n0.532200 0.467800 0.388201 O\n0.467800 0.532200 0.611799 O\n0.467800 0.532200 0.888201 O\n0.532200 0.467800 0.111799 O\n0.849614 0.150386 0.471629 O\n0.150386 0.849614 0.528371 O\n0.150386 0.849614 0.971629 O\n0.849614 0.150386 0.028371 O\n0.256704 0.743296 0.457644 O\n0.743296 0.256704 0.542356 O\n0.743296 0.256704 0.957644 O\n0.256704 0.743296 0.042356 O\n0.358633 0.641367 0.391532 O\n0.641367 0.358633 0.608468 O\n0.641367 0.358633 0.891532 O\n0.358633 0.641367 0.108468 O\n0.164361 0.835639 0.388300 O\n0.835639 0.164361 0.611700 O\n0.835639 0.164361 0.888300 O\n0.164361 0.835639 0.111700 O\n0.643446 0.356554 0.320197 O\n0.356554 0.643446 0.679803 O\n",
"nsites": 82,
"nelements": 2,
"elements": [
"Nb",
"O"
],
"chemical_system": "Nb-O",
"density": 4.348856317923932,
"density_atomic": 0.0680090060043578,
"volume": 1205.7226655355864,
"volume_molar": 8.854916596802077,
"formula_full": "Nb24 O58",
"formula_reduced": "Nb12O29",
"formula_anonymous": "A12B29",
"energy": -778.6184154499999,
"energy_per_atom": -9.495346529878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -738.77241545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9424131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.234000Z",
"spacegroup": 63
},
{
"id": "mp-27276",
"created_at": "2022-09-04T14:47:18.111487Z",
"structure_string": "Si12 Ni31\n1.0\n3.324662 -5.758483 0.000000\n3.324662 5.758483 0.000000\n0.000000 0.000000 12.279136\nSi Ni\n12 31\ndirect\n0.000000 0.000000 0.709594 Si\n0.000000 0.000000 0.290406 Si\n0.666667 0.333333 0.724603 Si\n0.333333 0.666667 0.275397 Si\n0.666667 0.333333 0.226721 Si\n0.333333 0.666667 0.773279 Si\n0.680719 0.000000 0.000000 Si\n0.319281 0.319281 0.000000 Si\n0.000000 0.680719 0.000000 Si\n0.350524 0.000000 0.500000 Si\n0.649476 0.649476 0.500000 Si\n0.000000 0.350524 0.500000 Si\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.903459 Ni\n0.000000 0.000000 0.096541 Ni\n0.666667 0.333333 0.927149 Ni\n0.333333 0.666667 0.072851 Ni\n0.666667 0.333333 0.433154 Ni\n0.333333 0.666667 0.566846 Ni\n0.332959 0.920284 0.904615 Ni\n0.587324 0.667041 0.904615 Ni\n0.079716 0.412676 0.904615 Ni\n0.667041 0.587324 0.095385 Ni\n0.920284 0.332959 0.095385 Ni\n0.412676 0.079716 0.095385 Ni\n0.701955 0.037385 0.802144 Ni\n0.335430 0.298045 0.802144 Ni\n0.962615 0.664570 0.802144 Ni\n0.298045 0.335430 0.197856 Ni\n0.037385 0.701955 0.197856 Ni\n0.664570 0.962615 0.197856 Ni\n0.322003 0.964979 0.694531 Ni\n0.642976 0.677997 0.694531 Ni\n0.035021 0.357024 0.694531 Ni\n0.677997 0.642976 0.305469 Ni\n0.964979 0.322003 0.305469 Ni\n0.357024 0.035021 0.305469 Ni\n0.691290 0.063077 0.596049 Ni\n0.371786 0.308710 0.596049 Ni\n0.936923 0.628214 0.596049 Ni\n0.308710 0.371786 0.403951 Ni\n0.063077 0.691290 0.403951 Ni\n0.628214 0.936923 0.403951 Ni\n",
"nsites": 43,
"nelements": 2,
"elements": [
"Si",
"Ni"
],
"chemical_system": "Ni-Si",
"density": 7.616395290840162,
"density_atomic": 0.09145660206603674,
"volume": 470.16835338963955,
"volume_molar": 6.5846976860693776,
"formula_full": "Si12 Ni31",
"formula_reduced": "Si12Ni31",
"formula_anonymous": "A12B31",
"energy": -264.54673134,
"energy_per_atom": -6.152249566046512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.39873134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.589000Z",
"spacegroup": 150
},
{
"id": "mp-757535",
"created_at": "2022-09-04T14:40:32.998504Z",
"structure_string": "Li35 Ru12 O48\n1.0\n5.959827 8.431819 0.000000\n-5.959827 8.431819 0.000000\n0.000000 4.324762 8.884075\nLi Ru O\n35 12 48\ndirect\n0.900399 0.765830 0.166896 Li\n0.765648 0.900366 0.667635 Li\n0.940295 0.561727 0.000722 Li\n0.560363 0.939541 0.499562 Li\n0.732239 0.593494 0.835203 Li\n0.967006 0.359446 0.837715 Li\n0.473965 0.859214 0.833211 Li\n0.858943 0.473828 0.333007 Li\n0.599128 0.733795 0.332371 Li\n0.359888 0.973424 0.334286 Li\n0.891015 0.272481 0.163899 Li\n0.393694 0.772557 0.166899 Li\n0.772099 0.392190 0.673042 Li\n0.273301 0.893804 0.665953 Li\n0.927252 0.072748 0.000000 Li\n0.193095 0.806905 0.000000 Li\n0.436157 0.563843 0.000000 Li\n0.067991 0.932009 0.500000 Li\n0.806810 0.193190 0.500000 Li\n0.567458 0.432542 0.500000 Li\n0.307713 0.692287 0.500000 Li\n0.727519 0.108985 0.836101 Li\n0.227443 0.606306 0.833101 Li\n0.106196 0.726699 0.334047 Li\n0.607810 0.227901 0.326958 Li\n0.640554 0.032994 0.162285 Li\n0.406506 0.267761 0.164797 Li\n0.140786 0.526035 0.166789 Li\n0.526172 0.141057 0.666993 Li\n0.026576 0.640112 0.665714 Li\n0.266205 0.400872 0.667629 Li\n0.438273 0.059705 0.999278 Li\n0.060459 0.439637 0.500438 Li\n0.234170 0.099601 0.833104 Li\n0.099634 0.234352 0.332365 Li\n0.988132 0.845495 0.833102 Ru\n0.846147 0.986282 0.335867 Ru\n0.678550 0.820822 0.000697 Ru\n0.821146 0.677581 0.500974 Ru\n0.655646 0.510045 0.164477 Ru\n0.510653 0.655445 0.665712 Ru\n0.489955 0.344354 0.835523 Ru\n0.344555 0.489347 0.334288 Ru\n0.179178 0.321450 0.999303 Ru\n0.322419 0.178854 0.499026 Ru\n0.154505 0.011868 0.166898 Ru\n0.013717 0.153853 0.664133 Ru\n0.813314 0.926216 0.993548 O\n0.853148 0.741400 0.840090 O\n0.927350 0.809876 0.496363 O\n0.606626 0.965532 0.843058 O\n0.741621 0.851640 0.341649 O\n0.966571 0.606179 0.343061 O\n0.533285 0.893277 0.157056 O\n0.758437 0.647924 0.160381 O\n0.892550 0.531371 0.658583 O\n0.573925 0.685788 0.006456 O\n0.646714 0.759083 0.659743 O\n0.805178 0.446611 0.010210 O\n0.299892 0.940252 0.009254 O\n0.685962 0.574517 0.505892 O\n0.872059 0.223576 0.819004 O\n0.366279 0.727722 0.823141 O\n0.941324 0.299406 0.507471 O\n0.439546 0.801719 0.507189 O\n0.093734 0.979544 0.825490 O\n0.590011 0.484110 0.822603 O\n0.226889 0.866487 0.323747 O\n0.726563 0.365958 0.323069 O\n0.981220 0.091947 0.327618 O\n0.479392 0.592972 0.327199 O\n0.515890 0.409989 0.177397 O\n0.020456 0.906266 0.174510 O\n0.776424 0.127941 0.180996 O\n0.272278 0.633721 0.176859 O\n0.908053 0.018780 0.672382 O\n0.407028 0.520608 0.672801 O\n0.059748 0.700108 0.990746 O\n0.553389 0.194822 0.989790 O\n0.133513 0.773111 0.676253 O\n0.634042 0.273437 0.676931 O\n0.314212 0.426075 0.993544 O\n0.700594 0.058676 0.492529 O\n0.198281 0.560454 0.492811 O\n0.352076 0.241563 0.839619 O\n0.425483 0.314038 0.494108 O\n0.106723 0.466715 0.842944 O\n0.240917 0.353286 0.340257 O\n0.468629 0.107450 0.341417 O\n0.034468 0.393374 0.156942 O\n0.258600 0.146852 0.159910 O\n0.393821 0.033429 0.656939 O\n0.073784 0.186686 0.006452 O\n0.148360 0.258379 0.658351 O\n0.190124 0.072650 0.503637 O\n",
"nsites": 95,
"nelements": 3,
"elements": [
"Li",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru",
"density": 4.135587137297532,
"density_atomic": 0.10639628515576534,
"volume": 892.8883171148217,
"volume_molar": 5.660104345921026,
"formula_full": "Li35 Ru12 O48",
"formula_reduced": "Li35(RuO4)12",
"formula_anonymous": "A12B35C48",
"energy": -599.30610598,
"energy_per_atom": -6.308485326105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.33010598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.7289562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.409000Z",
"spacegroup": 5
},
{
"id": "mp-1120824",
"created_at": "2022-09-04T14:46:36.747422Z",
"structure_string": "Ge13 Sb13 Te32\n1.0\n-12.267843 0.000000 0.000000\n0.055183 12.355264 0.000000\n-0.001090 -0.299865 -12.419297\nGe Sb Te\n13 13 32\ndirect\n0.998033 0.772068 0.239664 Ge\n0.000343 0.262573 0.234702 Ge\n0.999193 0.757377 0.725104 Ge\n0.749773 0.769215 0.990086 Ge\n0.746223 0.256436 0.994609 Ge\n0.740321 0.267697 0.490962 Ge\n0.751657 0.495109 0.730952 Ge\n0.503211 0.262843 0.235661 Ge\n0.501553 0.486326 0.506787 Ge\n0.500385 0.262430 0.722974 Ge\n0.251678 0.756073 0.994647 Ge\n0.244869 0.001612 0.238470 Ge\n0.234322 0.260831 0.496628 Ge\n0.997151 0.004204 0.020807 Sb\n0.002401 0.498273 0.009555 Sb\n0.004269 0.256132 0.724640 Sb\n0.751908 0.485422 0.238843 Sb\n0.756509 0.775082 0.489183 Sb\n0.751639 0.002733 0.736962 Sb\n0.500970 0.008638 0.017721 Sb\n0.504028 0.773845 0.236000 Sb\n0.502372 0.759246 0.733548 Sb\n0.252552 0.489732 0.229789 Sb\n0.242205 0.769034 0.492233 Sb\n0.248538 0.004911 0.729388 Sb\n0.258870 0.494057 0.731262 Sb\n0.998497 0.749636 0.012869 Te\n0.996973 0.246761 0.011891 Te\n0.007922 0.995764 0.257767 Te\n0.003217 0.489826 0.258843 Te\n0.999000 0.724149 0.505816 Te\n0.003663 0.239543 0.500478 Te\n0.001168 0.989978 0.763817 Te\n0.995143 0.498412 0.763792 Te\n0.750906 0.990995 0.006196 Te\n0.746382 0.485404 0.005828 Te\n0.755547 0.746889 0.253751 Te\n0.747825 0.247678 0.261107 Te\n0.748780 0.003206 0.505252 Te\n0.745315 0.492041 0.510888 Te\n0.755493 0.741498 0.756134 Te\n0.742715 0.251500 0.758115 Te\n0.500318 0.741723 0.007289 Te\n0.506016 0.245095 0.013221 Te\n0.495147 0.003295 0.258298 Te\n0.499898 0.488748 0.265897 Te\n0.500176 0.737417 0.504096 Te\n0.505884 0.249264 0.505346 Te\n0.499214 0.998692 0.761924 Te\n0.503154 0.490900 0.757655 Te\n0.249221 0.989408 0.011459 Te\n0.248460 0.500797 0.003308 Te\n0.244201 0.750248 0.255912 Te\n0.246838 0.243865 0.266145 Te\n0.256930 0.999672 0.499108 Te\n0.252813 0.488880 0.502480 Te\n0.244758 0.748777 0.758590 Te\n0.253450 0.248038 0.755553 Te\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ge",
"Sb",
"Te"
],
"chemical_system": "Ge-Sb-Te",
"density": 5.831222126485862,
"density_atomic": 0.030811351003241453,
"volume": 1882.4231366517558,
"volume_molar": 19.545201894478605,
"formula_full": "Ge13 Sb13 Te32",
"formula_reduced": "Ge13Sb13Te32",
"formula_anonymous": "A13B13C32",
"energy": -229.81307474,
"energy_per_atom": -3.9622943920689653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.30907474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1563748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.072000Z",
"spacegroup": 1
},
{
"id": "mp-686085",
"created_at": "2022-09-04T14:42:28.861623Z",
"structure_string": "Sc13 Cu13 O33\n1.0\n1.712089 5.713018 0.000000\n-1.712089 5.713018 0.000000\n0.000000 1.408277 36.231320\nSc Cu O\n13 13 33\ndirect\n0.723337 0.723337 0.960868 Sc\n0.188310 0.188310 0.884913 Sc\n0.672159 0.672159 0.807204 Sc\n0.105423 0.105423 0.731680 Sc\n0.594504 0.594504 0.653508 Sc\n0.028492 0.028492 0.577549 Sc\n0.518186 0.518186 0.499357 Sc\n0.953706 0.953706 0.423197 Sc\n0.418479 0.418479 0.347607 Sc\n0.901269 0.901269 0.270090 Sc\n0.351267 0.351267 0.192776 Sc\n0.814736 0.814736 0.114933 Sc\n0.280345 0.280345 0.036860 Sc\n0.996560 0.996560 0.003972 Cu\n0.455742 0.455742 0.920827 Cu\n0.926829 0.926829 0.845743 Cu\n0.381110 0.381110 0.773290 Cu\n0.847167 0.847167 0.690562 Cu\n0.770462 0.770462 0.536498 Cu\n0.303490 0.303490 0.618806 Cu\n0.228332 0.228332 0.464812 Cu\n0.686094 0.686094 0.382898 Cu\n0.155496 0.155496 0.307737 Cu\n0.613042 0.613042 0.232781 Cu\n0.537567 0.537567 0.079364 Cu\n0.073696 0.073696 0.156091 Cu\n0.156873 0.156873 0.991640 O\n0.614636 0.614636 0.915367 O\n0.089059 0.089059 0.838094 O\n0.298423 0.298423 0.931284 O\n0.541456 0.541456 0.762449 O\n0.766372 0.766372 0.858199 O\n0.873438 0.873438 0.792651 O\n0.009288 0.009288 0.684205 O\n0.219130 0.219130 0.775278 O\n0.464081 0.464081 0.608244 O\n0.687714 0.687714 0.704090 O\n0.795415 0.795415 0.637892 O\n0.932659 0.932659 0.529935 O\n0.141381 0.141381 0.621363 O\n0.389203 0.389203 0.454001 O\n0.610946 0.610946 0.549957 O\n0.719944 0.719944 0.483658 O\n0.844750 0.844750 0.377951 O\n0.066011 0.066011 0.467013 O\n0.317283 0.317283 0.301341 O\n0.529277 0.529277 0.393503 O\n0.777058 0.777058 0.224395 O\n0.996439 0.996439 0.321183 O\n0.104500 0.104500 0.256082 O\n0.236347 0.236347 0.146171 O\n0.449885 0.449885 0.240218 O\n0.569653 0.569653 0.176932 O\n0.700727 0.700727 0.068009 O\n0.910799 0.910799 0.163061 O\n0.031493 0.031493 0.098598 O\n0.373626 0.373626 0.085380 O\n0.488103 0.488103 0.019490 O\n0.833807 0.833807 0.004995 O\n",
"nsites": 59,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sc",
"density": 4.541611215538488,
"density_atomic": 0.08324265621985195,
"volume": 708.7712319531859,
"volume_molar": 7.234440890611347,
"formula_full": "Sc13 Cu13 O33",
"formula_reduced": "Sc13Cu13O33",
"formula_anonymous": "A13B13C33",
"energy": -446.26387641,
"energy_per_atom": -7.563794515423729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.59287641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1915912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.425000Z",
"spacegroup": 8
},
{
"id": "mp-684805",
"created_at": "2022-09-04T14:45:10.893904Z",
"structure_string": "Mn28 Sb26\n1.0\n3.560844 8.319984 0.000000\n-3.560844 8.319984 0.000000\n0.000000 5.055768 17.906389\nMn Sb\n28 26\ndirect\n0.424838 0.419464 0.884095 Mn\n0.804706 0.809924 0.963539 Mn\n0.195294 0.190076 0.036461 Mn\n0.117997 0.112803 0.922196 Mn\n0.575162 0.580536 0.115905 Mn\n0.500000 0.500000 0.000000 Mn\n0.958578 0.967685 0.192264 Mn\n0.882003 0.887197 0.077804 Mn\n0.346524 0.345942 0.271293 Mn\n0.273865 0.270220 0.154536 Mn\n0.729780 0.726135 0.345464 Mn\n0.654058 0.653476 0.228707 Mn\n0.112803 0.117997 0.422196 Mn\n0.032315 0.041422 0.307736 Mn\n0.665634 0.334366 0.250000 Mn\n0.500000 0.500000 0.500000 Mn\n0.419464 0.424838 0.384095 Mn\n0.887197 0.882003 0.577804 Mn\n0.809924 0.804706 0.463539 Mn\n0.270220 0.273865 0.654536 Mn\n0.190076 0.195294 0.536461 Mn\n0.653476 0.654058 0.728707 Mn\n0.580536 0.575162 0.615905 Mn\n0.041422 0.032315 0.807736 Mn\n0.967685 0.958578 0.692264 Mn\n0.334366 0.665634 0.750000 Mn\n0.345942 0.346524 0.771293 Mn\n0.726135 0.729780 0.845464 Mn\n0.436742 0.102281 0.903996 Sb\n0.821095 0.487166 0.981249 Sb\n0.796203 0.128184 0.941512 Sb\n0.203797 0.871816 0.058488 Sb\n0.178905 0.512834 0.018751 Sb\n0.589032 0.262087 0.137087 Sb\n0.563258 0.897719 0.096004 Sb\n0.973968 0.642666 0.212018 Sb\n0.964582 0.282086 0.167821 Sb\n0.357334 0.026032 0.287982 Sb\n0.312040 0.687960 0.250000 Sb\n0.737913 0.410968 0.362913 Sb\n0.717914 0.035418 0.332179 Sb\n0.128184 0.796203 0.441512 Sb\n0.102281 0.436742 0.403996 Sb\n0.512834 0.178905 0.518751 Sb\n0.487166 0.821095 0.481249 Sb\n0.897719 0.563258 0.596004 Sb\n0.871816 0.203797 0.558488 Sb\n0.282086 0.964582 0.667821 Sb\n0.262087 0.589032 0.637087 Sb\n0.687960 0.312040 0.750000 Sb\n0.642666 0.973968 0.712018 Sb\n0.035418 0.717914 0.832179 Sb\n0.026032 0.357334 0.787982 Sb\n0.410968 0.737913 0.862913 Sb\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb",
"density": 7.362160705410656,
"density_atomic": 0.050895608421466114,
"volume": 1060.9952739502876,
"volume_molar": 11.832338676709986,
"formula_full": "Mn28 Sb26",
"formula_reduced": "Mn14Sb13",
"formula_anonymous": "A13B14",
"energy": -369.68253066,
"energy_per_atom": -6.84597279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.69053066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.3200496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.349000Z",
"spacegroup": 15
},
{
"id": "mp-12766",
"created_at": "2022-09-04T14:40:57.544225Z",
"structure_string": "Mg13 Al14\n1.0\n-5.098661 5.098661 5.098661\n5.098661 -5.098661 5.098661\n5.098661 5.098661 -5.098661\nMg Al\n13 14\ndirect\n0.000000 0.000000 0.000000 Mg\n0.312612 0.656306 0.656306 Mg\n0.343694 0.000000 0.656306 Mg\n0.000000 0.343694 0.656306 Mg\n0.656306 0.312612 0.656306 Mg\n0.656306 0.343694 0.000000 Mg\n0.343694 0.656306 0.000000 Mg\n0.656306 0.000000 0.343694 Mg\n0.343694 0.687388 0.343694 Mg\n0.687388 0.343694 0.343694 Mg\n0.000000 0.656306 0.343694 Mg\n0.343694 0.343694 0.687388 Mg\n0.656306 0.656306 0.312612 Mg\n0.000000 0.658309 0.000000 Al\n0.658309 0.658309 0.658309 Al\n0.658309 0.000000 0.000000 Al\n0.000000 0.341691 0.000000 Al\n0.341691 0.000000 0.000000 Al\n0.000000 0.000000 0.341691 Al\n0.341691 0.341691 0.341691 Al\n0.699953 0.699953 0.000000 Al\n0.300047 0.000000 0.300047 Al\n0.699953 0.000000 0.699953 Al\n0.000000 0.699953 0.699953 Al\n0.000000 0.300047 0.300047 Al\n0.300047 0.300047 0.000000 Al\n0.000000 0.000000 0.658309 Al\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 2.1726835822780326,
"density_atomic": 0.05092550686097097,
"volume": 530.1861810371622,
"volume_molar": 11.825391893380125,
"formula_full": "Mg13 Al14",
"formula_reduced": "Mg13Al14",
"formula_anonymous": "A13B14",
"energy": -71.5121311,
"energy_per_atom": -2.6485974481481485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.5121311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0866769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.238000Z",
"spacegroup": 229
}
]
}