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_reduced&page=139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=137",
"results": [
{
"id": "mp-39770",
"created_at": "2022-09-04T14:43:00.670327Z",
"structure_string": "Zr4 P6 H8 N2 O24\n1.0\n8.620637 -4.405495 0.000000\n8.620637 4.405495 0.000000\n6.369250 0.000000 7.290845\nZr P H N O\n4 6 8 2 24\ndirect\n0.151409 0.151409 0.151409 Zr\n0.349537 0.349537 0.349537 Zr\n0.651409 0.651409 0.651409 Zr\n0.849537 0.849537 0.849537 Zr\n0.748613 0.037210 0.466851 P\n0.037210 0.466851 0.748613 P\n0.466851 0.748613 0.037210 P\n0.537210 0.248613 0.966851 P\n0.966851 0.537210 0.248613 P\n0.248613 0.966851 0.537210 P\n0.463952 0.463952 0.463952 H\n0.646274 0.454824 0.460689 H\n0.454824 0.460689 0.646274 H\n0.460689 0.646274 0.454824 H\n0.954824 0.146274 0.960689 H\n0.960689 0.954824 0.146274 H\n0.146274 0.960689 0.954824 H\n0.963952 0.963952 0.963952 H\n0.005475 0.005475 0.005475 N\n0.505475 0.505475 0.505475 N\n0.246649 0.139842 0.513467 O\n0.513467 0.246649 0.139842 O\n0.139842 0.513467 0.246649 O\n0.923536 0.072838 0.302713 O\n0.576093 0.201871 0.428386 O\n0.746649 0.013467 0.639842 O\n0.072838 0.302713 0.923536 O\n0.201871 0.428386 0.576093 O\n0.428386 0.576093 0.201871 O\n0.701871 0.076093 0.928386 O\n0.364412 0.251392 0.987867 O\n0.013467 0.639842 0.746649 O\n0.987867 0.364412 0.251392 O\n0.639842 0.746649 0.013467 O\n0.302713 0.923536 0.072838 O\n0.572838 0.423536 0.802713 O\n0.802713 0.572838 0.423536 O\n0.928386 0.701871 0.076093 O\n0.251392 0.987867 0.364412 O\n0.423536 0.802713 0.572838 O\n0.076093 0.928386 0.701871 O\n0.864412 0.487867 0.751392 O\n0.487867 0.751392 0.864412 O\n0.751392 0.864412 0.487867 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Zr",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-Zr",
"density": 2.9109679360756773,
"density_atomic": 0.07945308133809864,
"volume": 553.7859483733013,
"volume_molar": 7.579493027304804,
"formula_full": "Zr4 P6 H8 N2 O24",
"formula_reduced": "Zr2P3H4NO12",
"formula_anonymous": "AB2C3D4E12",
"energy": -343.7236596,
"energy_per_atom": -7.811901354545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.5136596,
"band_gap": 4.0671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.907000Z",
"spacegroup": 161
},
{
"id": "mp-1216369",
"created_at": "2022-09-04T14:44:59.081891Z",
"structure_string": "Zr4 P6 H6 O26\n1.0\n8.889457 0.000000 0.000000\n4.402801 7.735703 0.000000\n4.387836 2.451607 7.987127\nZr P H O\n4 6 6 26\ndirect\n0.349256 0.348925 0.941620 Zr\n0.847619 0.858084 0.442196 Zr\n0.647254 0.643281 0.051311 Zr\n0.142233 0.151808 0.551222 Zr\n0.248540 0.963940 0.243888 P\n0.535169 0.250271 0.249316 P\n0.963107 0.536082 0.248482 P\n0.462243 0.746864 0.744200 P\n0.036445 0.470934 0.741182 P\n0.752203 0.030542 0.755615 P\n0.455164 0.484888 0.464782 H\n0.646368 0.524509 0.388316 H\n0.935677 0.012671 0.977815 H\n0.159649 0.954337 0.885074 H\n0.492929 0.540131 0.591116 H\n0.059365 0.965851 0.097694 H\n0.121918 0.515794 0.086760 O\n0.258330 0.136556 0.096509 O\n0.502528 0.274815 0.091825 O\n0.005901 0.645411 0.593787 O\n0.768905 0.010703 0.593872 O\n0.625072 0.773744 0.588814 O\n0.868934 0.491326 0.899809 O\n0.741083 0.857313 0.903103 O\n0.489118 0.716501 0.906184 O\n0.994595 0.362167 0.396052 O\n0.224443 0.984345 0.407253 O\n0.368882 0.227569 0.405048 O\n0.546334 0.482971 0.496549 O\n0.047518 0.004987 0.981121 O\n0.577242 0.190310 0.800417 O\n0.432995 0.581604 0.758175 O\n0.206203 0.430181 0.778754 O\n0.704640 0.080048 0.278728 O\n0.932236 0.697747 0.291796 O\n0.080117 0.932669 0.264102 O\n0.420866 0.800750 0.203198 O\n0.562954 0.421107 0.222947 O\n0.783645 0.568590 0.226717 O\n0.288744 0.920271 0.725497 O\n0.065738 0.313000 0.692324 O\n0.919637 0.065504 0.726829 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Zr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zr",
"density": 2.9409925772911936,
"density_atomic": 0.07646869514893397,
"volume": 549.2443661840817,
"volume_molar": 7.875302106660773,
"formula_full": "Zr4 P6 H6 O26",
"formula_reduced": "Zr2P3H3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -332.2525926,
"energy_per_atom": -7.910776014285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.3905926,
"band_gap": 4.263599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.181000Z",
"spacegroup": 1
},
{
"id": "mp-15093",
"created_at": "2022-09-04T14:41:20.946413Z",
"structure_string": "Zr8 P8 W4 O48\n1.0\n12.579915 0.000000 0.000000\n0.000000 9.352358 0.000000\n0.000000 0.000000 9.520996\nZr P W O\n8 8 4 48\ndirect\n0.130206 0.724907 0.452993 Zr\n0.630206 0.775093 0.547007 Zr\n0.130206 0.275093 0.952993 Zr\n0.369794 0.775093 0.952993 Zr\n0.630206 0.224907 0.047007 Zr\n0.369794 0.224907 0.452993 Zr\n0.869794 0.275093 0.547007 Zr\n0.869794 0.724907 0.047007 Zr\n0.142855 0.381399 0.603736 P\n0.857145 0.381399 0.896264 P\n0.357145 0.118601 0.103736 P\n0.642855 0.118601 0.396264 P\n0.857145 0.618601 0.396264 P\n0.142855 0.618601 0.103736 P\n0.642855 0.881399 0.896264 P\n0.357145 0.881399 0.603736 P\n0.500000 0.538460 0.250000 W\n0.500000 0.461540 0.750000 W\n0.000000 0.038460 0.250000 W\n0.000000 0.961540 0.750000 W\n0.672718 0.141924 0.239944 O\n0.327282 0.141924 0.260056 O\n0.827282 0.358076 0.739944 O\n0.172718 0.358076 0.760056 O\n0.327282 0.858076 0.760056 O\n0.672718 0.858076 0.739944 O\n0.172718 0.641924 0.260056 O\n0.827282 0.641924 0.239944 O\n0.593487 0.425566 0.157604 O\n0.406513 0.425566 0.342396 O\n0.906513 0.074434 0.657604 O\n0.093487 0.074434 0.842396 O\n0.406513 0.574434 0.842396 O\n0.593487 0.574434 0.657604 O\n0.093487 0.925566 0.342396 O\n0.906513 0.925566 0.157604 O\n0.220295 0.702070 0.008174 O\n0.220295 0.297930 0.508174 O\n0.720295 0.202070 0.491826 O\n0.279705 0.202070 0.008174 O\n0.927979 0.848743 0.871661 O\n0.072021 0.848743 0.628339 O\n0.572021 0.651257 0.371661 O\n0.427979 0.651257 0.128339 O\n0.072021 0.151257 0.128339 O\n0.927979 0.151257 0.371661 O\n0.427979 0.348743 0.628339 O\n0.572021 0.348743 0.871661 O\n0.848372 0.542370 0.930735 O\n0.151628 0.542370 0.569265 O\n0.651628 0.957630 0.430735 O\n0.348372 0.957630 0.069265 O\n0.151628 0.457630 0.069265 O\n0.848372 0.457630 0.430735 O\n0.348372 0.042370 0.569265 O\n0.651628 0.042370 0.930735 O\n0.028916 0.671458 0.078082 O\n0.971084 0.671458 0.421918 O\n0.471084 0.828542 0.578082 O\n0.528916 0.828542 0.921918 O\n0.971084 0.328542 0.921918 O\n0.028916 0.328542 0.578082 O\n0.528916 0.171458 0.421918 O\n0.471084 0.171458 0.078082 O\n0.720295 0.797930 0.991826 O\n0.279705 0.797930 0.508174 O\n0.779705 0.702070 0.491826 O\n0.779705 0.297930 0.991826 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Zr",
"P",
"W",
"O"
],
"chemical_system": "O-P-W-Zr",
"density": 3.677726861917132,
"density_atomic": 0.060705452464660664,
"volume": 1120.1629711859214,
"volume_molar": 9.920263362678593,
"formula_full": "Zr8 P8 W4 O48",
"formula_reduced": "Zr2P2WO12",
"formula_anonymous": "AB2C2D12",
"energy": -606.9439695599999,
"energy_per_atom": -8.92564661117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.21596956,
"band_gap": 3.1766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0211469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.891000Z",
"spacegroup": 60
},
{
"id": "mp-1215926",
"created_at": "2022-09-04T14:39:18.993571Z",
"structure_string": "Zr8 P8 S4 O48\n1.0\n9.113305 0.000000 0.000000\n0.000000 9.027547 0.000000\n0.000000 9.013588 12.610966\nZr P S O\n8 8 4 48\ndirect\n0.286594 0.135027 0.617392 Zr\n0.782547 0.871498 0.886470 Zr\n0.214633 0.633581 0.116077 Zr\n0.709233 0.373953 0.375938 Zr\n0.217453 0.871498 0.386470 Zr\n0.713406 0.135027 0.117392 Zr\n0.290767 0.373953 0.875938 Zr\n0.785367 0.633581 0.616077 Zr\n0.139499 0.037952 0.854825 P\n0.861882 0.748951 0.145409 P\n0.358895 0.254101 0.354648 P\n0.860501 0.037952 0.354825 P\n0.641105 0.254101 0.854648 P\n0.138118 0.748951 0.645409 P\n0.499989 0.533919 0.999790 P\n0.500011 0.533919 0.499790 P\n0.640669 0.962525 0.645387 S\n0.359331 0.962525 0.145387 S\n0.999690 0.466116 0.499146 S\n0.000310 0.466116 0.999146 S\n0.606567 0.695789 0.936654 O\n0.100076 0.308670 0.561220 O\n0.898624 0.429159 0.439691 O\n0.393969 0.570768 0.062878 O\n0.899924 0.308670 0.061220 O\n0.393433 0.695789 0.436654 O\n0.606031 0.570768 0.562878 O\n0.101376 0.429159 0.939691 O\n0.738126 0.947514 0.726120 O\n0.239428 0.055380 0.768524 O\n0.760423 0.594372 0.230152 O\n0.260136 0.408582 0.268811 O\n0.760572 0.055380 0.268524 O\n0.261874 0.947514 0.226120 O\n0.739864 0.408582 0.768811 O\n0.239577 0.594372 0.730152 O\n0.413150 0.356962 0.578443 O\n0.917927 0.634064 0.923665 O\n0.081843 0.481091 0.076623 O\n0.587921 0.512583 0.422371 O\n0.082073 0.634064 0.423665 O\n0.586850 0.356962 0.078443 O\n0.412079 0.512583 0.922371 O\n0.918157 0.481091 0.576623 O\n0.484811 0.972548 0.669967 O\n0.977588 0.020733 0.831757 O\n0.022761 0.685083 0.168394 O\n0.521981 0.312670 0.331858 O\n0.022412 0.020733 0.331757 O\n0.515189 0.972548 0.169967 O\n0.478019 0.312670 0.831858 O\n0.977239 0.685083 0.668394 O\n0.659186 0.086464 0.852125 O\n0.161285 0.915900 0.646901 O\n0.839209 0.208069 0.354406 O\n0.344052 0.796491 0.147884 O\n0.838715 0.915900 0.146901 O\n0.340814 0.086464 0.352125 O\n0.655948 0.796491 0.647884 O\n0.160791 0.208069 0.854406 O\n0.680513 0.125807 0.540415 O\n0.181467 0.865990 0.964812 O\n0.818929 0.793789 0.036352 O\n0.318635 0.203900 0.464894 O\n0.818533 0.865990 0.464812 O\n0.319487 0.125807 0.040415 O\n0.681365 0.203900 0.964894 O\n0.181071 0.793789 0.536352 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Zr",
"P",
"S",
"O"
],
"chemical_system": "O-P-S-Zr",
"density": 2.999034041926281,
"density_atomic": 0.0655412763306177,
"volume": 1037.5141255562291,
"volume_molar": 9.188317800864597,
"formula_full": "Zr8 P8 S4 O48",
"formula_reduced": "Zr2P2SO12",
"formula_anonymous": "AB2C2D12",
"energy": -568.0346499,
"energy_per_atom": -8.353450733823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -535.0586499,
"band_gap": 4.2174,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.397000Z",
"spacegroup": 7
},
{
"id": "mp-560358",
"created_at": "2022-09-04T14:40:05.851929Z",
"structure_string": "Zr4 P4 O18\n1.0\n3.344519 6.977210 0.000000\n-3.344519 6.977210 0.000000\n0.000000 6.819811 7.683331\nZr P O\n4 4 18\ndirect\n0.056740 0.056740 0.098315 Zr\n0.943260 0.943260 0.901685 Zr\n0.684556 0.684556 0.364161 Zr\n0.315444 0.315444 0.635839 Zr\n0.593067 0.593067 0.165344 P\n0.829753 0.829753 0.541383 P\n0.406933 0.406933 0.834656 P\n0.170247 0.170247 0.458617 P\n0.626319 0.003480 0.639875 O\n0.617693 0.241986 0.894498 O\n0.483453 0.483453 0.634156 O\n0.382307 0.758014 0.105502 O\n0.003480 0.626319 0.639875 O\n0.373681 0.996520 0.360125 O\n0.732517 0.732517 0.097911 O\n0.267483 0.267483 0.902089 O\n0.516547 0.516547 0.365844 O\n0.272087 0.272087 0.476663 O\n0.965279 0.965279 0.357742 O\n0.034721 0.034721 0.642258 O\n0.113630 0.113630 0.844473 O\n0.996520 0.373681 0.360125 O\n0.758014 0.382307 0.105502 O\n0.727913 0.727913 0.523337 O\n0.241986 0.617693 0.894498 O\n0.886370 0.886370 0.155527 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 3.597098003533415,
"density_atomic": 0.07250673466136581,
"volume": 358.5873797989931,
"volume_molar": 8.305629522727372,
"formula_full": "Zr4 P4 O18",
"formula_reduced": "Zr2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -230.64359152,
"energy_per_atom": -8.870907366153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.27759152,
"band_gap": 3.886200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.517000Z",
"spacegroup": 12
},
{
"id": "mp-27132",
"created_at": "2022-09-04T14:45:18.896562Z",
"structure_string": "Zr4 P4 O18\n1.0\n3.373042 -4.399105 0.000000\n3.373042 4.399105 0.000000\n0.000000 0.000000 12.036674\nZr P O\n4 4 18\ndirect\n0.706108 0.293892 0.936968 Zr\n0.793892 0.206108 0.436968 Zr\n0.293892 0.706108 0.063032 Zr\n0.206108 0.793892 0.563032 Zr\n0.606745 0.393255 0.646611 P\n0.893255 0.106745 0.146611 P\n0.393255 0.606745 0.353389 P\n0.106745 0.893255 0.853389 P\n0.437233 0.562767 0.623602 O\n0.062767 0.937233 0.123602 O\n0.562767 0.437233 0.376398 O\n0.937233 0.062767 0.876398 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.138751 0.861249 0.729343 O\n0.361249 0.638751 0.229343 O\n0.365001 0.984477 0.915154 O\n0.134999 0.515523 0.415154 O\n0.984477 0.365001 0.084846 O\n0.515523 0.134999 0.584846 O\n0.634999 0.015523 0.084846 O\n0.865001 0.484477 0.584846 O\n0.015523 0.634999 0.915154 O\n0.484477 0.865001 0.415154 O\n0.638751 0.361249 0.770657 O\n0.861249 0.138751 0.270657 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 3.6109768179354838,
"density_atomic": 0.07278649003980606,
"volume": 357.2091467218836,
"volume_molar": 8.273706778148753,
"formula_full": "Zr4 P4 O18",
"formula_reduced": "Zr2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -230.62040251,
"energy_per_atom": -8.870015481153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.25440251,
"band_gap": 3.8926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.331000Z",
"spacegroup": 64
},
{
"id": "mp-28511",
"created_at": "2022-09-04T14:39:39.239887Z",
"structure_string": "Zr36 P18\n1.0\n9.577164 -14.809880 0.000000\n9.577164 14.809880 0.000000\n0.000000 0.000000 3.637722\nZr P\n36 18\ndirect\n0.461786 0.699316 0.000000 Zr\n0.538214 0.300684 0.000000 Zr\n0.250609 0.250609 0.500000 Zr\n0.749391 0.749391 0.500000 Zr\n0.106622 0.106622 0.000000 Zr\n0.893378 0.893378 0.000000 Zr\n0.384225 0.384225 0.000000 Zr\n0.615775 0.615775 0.000000 Zr\n0.942179 0.057821 0.500000 Zr\n0.057821 0.942179 0.500000 Zr\n0.692414 0.307586 0.500000 Zr\n0.307586 0.692414 0.500000 Zr\n0.552206 0.447794 0.500000 Zr\n0.447794 0.552206 0.500000 Zr\n0.778855 0.221145 0.000000 Zr\n0.221145 0.778855 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.300684 0.538214 0.000000 Zr\n0.699316 0.461786 0.000000 Zr\n0.789128 0.031577 0.000000 Zr\n0.210872 0.968423 0.000000 Zr\n0.031577 0.789128 0.000000 Zr\n0.968423 0.210872 0.000000 Zr\n0.669410 0.834710 0.000000 Zr\n0.330590 0.165290 0.000000 Zr\n0.834710 0.669410 0.000000 Zr\n0.165290 0.330590 0.000000 Zr\n0.481362 0.141254 0.500000 Zr\n0.518638 0.858746 0.500000 Zr\n0.141254 0.481362 0.500000 Zr\n0.858746 0.518638 0.500000 Zr\n0.654292 0.085991 0.500000 Zr\n0.345708 0.914009 0.500000 Zr\n0.085991 0.654292 0.500000 Zr\n0.914009 0.345708 0.500000 Zr\n0.155300 0.844700 0.500000 P\n0.844700 0.155300 0.500000 P\n0.608229 0.178005 0.000000 P\n0.391771 0.821995 0.000000 P\n0.178005 0.608229 0.000000 P\n0.821995 0.391771 0.000000 P\n0.627251 0.961022 0.000000 P\n0.372749 0.038978 0.000000 P\n0.961022 0.627251 0.000000 P\n0.038978 0.372749 0.000000 P\n0.580590 0.718425 0.500000 P\n0.419410 0.281575 0.500000 P\n0.718425 0.580590 0.500000 P\n0.281575 0.419410 0.500000 P\n0.792009 0.918216 0.500000 P\n0.207991 0.081784 0.500000 P\n0.918216 0.792009 0.500000 P\n0.081784 0.207991 0.500000 P\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Zr",
"P"
],
"chemical_system": "P-Zr",
"density": 6.1817628101093405,
"density_atomic": 0.052329404627832574,
"volume": 1031.9246011692417,
"volume_molar": 11.508139262866731,
"formula_full": "Zr36 P18",
"formula_reduced": "Zr2P",
"formula_anonymous": "AB2",
"energy": -463.43586208,
"energy_per_atom": -8.582145594074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -463.43586208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.060639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.258000Z",
"spacegroup": 65
},
{
"id": "mp-977549",
"created_at": "2022-09-04T14:41:05.073958Z",
"structure_string": "Zr2 Os1 Ru1\n1.0\n0.000000 3.287405 3.287405\n3.287405 0.000000 3.287405\n3.287405 3.287405 0.000000\nZr Os Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Os",
"Ru"
],
"chemical_system": "Os-Ru-Zr",
"density": 11.071510015502975,
"density_atomic": 0.05629506975197773,
"volume": 71.05417965770393,
"volume_molar": 10.69745678712554,
"formula_full": "Zr2 Os1 Ru1",
"formula_reduced": "Zr2OsRu",
"formula_anonymous": "ABC2",
"energy": -39.96827201,
"energy_per_atom": -9.9920680025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.96827201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.425000Z",
"spacegroup": 225
},
{
"id": "mp-1097342",
"created_at": "2022-09-04T14:45:23.487952Z",
"structure_string": "Zr2 Os1 Rh1\n1.0\n-4.660358 5.576981 7.867393\n4.660358 -5.576981 7.867393\n4.660358 5.576981 -7.867393\nZr Os Rh\n2 1 1\ndirect\n0.000000 0.252241 0.252241 Zr\n0.000000 0.747759 0.747759 Zr\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Os",
"Rh"
],
"chemical_system": "Os-Rh-Zr",
"density": 0.9655318295588736,
"density_atomic": 0.004890471252996167,
"volume": 817.9170867325688,
"volume_molar": 123.14029565781644,
"formula_full": "Zr2 Os1 Rh1",
"formula_reduced": "Zr2OsRh",
"formula_anonymous": "ABC2",
"energy": -23.51470528,
"energy_per_atom": -5.87867632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.51470528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.777000Z",
"spacegroup": 71
},
{
"id": "mp-1097315",
"created_at": "2022-09-04T14:41:34.982841Z",
"structure_string": "Zr2 Os1 Pd1\n1.0\n-4.873959 5.663280 7.888649\n4.873959 -5.663280 7.888649\n4.873959 5.663280 -7.888649\nZr Os Pd\n2 1 1\ndirect\n0.000000 0.262050 0.262050 Zr\n0.000000 0.737950 0.737950 Zr\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Os",
"Pd"
],
"chemical_system": "Os-Pd-Zr",
"density": 0.9133998277518555,
"density_atomic": 0.004592481984714881,
"volume": 870.9887188045955,
"volume_molar": 131.1304166253333,
"formula_full": "Zr2 Os1 Pd1",
"formula_reduced": "Zr2OsPd",
"formula_anonymous": "ABC2",
"energy": -21.62925333,
"energy_per_atom": -5.4073133325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.62925333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.760000Z",
"spacegroup": 71
},
{
"id": "mp-753629",
"created_at": "2022-09-04T14:47:12.274270Z",
"structure_string": "Zr12 O6\n1.0\n2.841365 -4.921389 0.000000\n2.841365 4.921389 0.000000\n0.000000 0.000000 10.525389\nZr O\n12 6\ndirect\n0.333857 0.325231 0.871199 Zr\n0.333104 0.333545 0.373785 Zr\n0.333104 0.999559 0.626215 Zr\n0.333857 0.008625 0.128801 Zr\n0.666455 0.999559 0.373785 Zr\n0.674769 0.008625 0.871199 Zr\n0.666455 0.666896 0.626215 Zr\n0.674769 0.666143 0.128801 Zr\n0.000441 0.333545 0.626215 Zr\n0.991375 0.325231 0.128801 Zr\n0.991375 0.666143 0.871199 Zr\n0.000441 0.666896 0.373785 Zr\n0.666667 0.333333 0.742801 O\n0.666667 0.333333 0.257199 O\n0.666667 0.333333 0.000000 O\n0.333333 0.666667 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 6.716807304193398,
"density_atomic": 0.061149038572882196,
"volume": 294.36276383227505,
"volume_molar": 9.848299990558877,
"formula_full": "Zr12 O6",
"formula_reduced": "Zr2O",
"formula_anonymous": "AB2",
"energy": -168.09540397,
"energy_per_atom": -9.33863355388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.97340397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.449000Z",
"spacegroup": 149
},
{
"id": "mp-10735",
"created_at": "2022-09-04T14:47:29.966507Z",
"structure_string": "Zr4 O2\n1.0\n4.876349 0.000000 0.000000\n0.000000 4.876349 0.000000\n0.000000 0.000000 4.876349\nZr O\n4 2\ndirect\n0.250000 0.250000 0.750000 Zr\n0.750000 0.250000 0.250000 Zr\n0.250000 0.750000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 5.683818024774703,
"density_atomic": 0.051744823380775684,
"volume": 115.95362797641955,
"volume_molar": 11.63815115511121,
"formula_full": "Zr4 O2",
"formula_reduced": "Zr2O",
"formula_anonymous": "AB2",
"energy": -54.71417472,
"energy_per_atom": -9.11902912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.34017471999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1972762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.837000Z",
"spacegroup": 224
}
]
}