GET /third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=146
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=energy_uncorrected&page=147",
    "previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=145",
    "results": [
        {
            "id": "mp-645302",
            "created_at": "2022-09-04T14:39:05.676173Z",
            "structure_string": "Al112 Co40 Si16\n1.0\n7.366595 0.000000 0.000000\n0.000000 13.948032 0.000000\n0.000000 0.000000 23.170396\nAl Co Si\n112 40 16\ndirect\n0.491061 0.345542 0.840247 Al\n0.031338 0.038008 0.659619 Al\n0.273213 0.933378 0.581482 Al\n0.293275 0.392579 0.083064 Al\n0.968662 0.961992 0.159619 Al\n0.903975 0.763255 0.079233 Al\n0.991061 0.154458 0.159753 Al\n0.773213 0.566622 0.081482 Al\n0.187880 0.558860 0.151621 Al\n0.226787 0.433378 0.581482 Al\n0.687880 0.941140 0.848379 Al\n0.508939 0.654458 0.340247 Al\n0.773213 0.566622 0.418518 Al\n0.991061 0.154458 0.340247 Al\n0.812120 0.441140 0.651621 Al\n0.234034 0.694685 0.250000 Al\n0.910810 0.203394 0.475552 Al\n0.255207 0.711357 0.072059 Al\n0.589190 0.703394 0.475552 Al\n0.626068 0.964283 0.529982 Al\n0.744792 0.288643 0.927941 Al\n0.100962 0.618339 0.918942 Al\n0.206725 0.892579 0.416936 Al\n0.968662 0.961992 0.340381 Al\n0.261026 0.676931 0.688478 Al\n0.738974 0.323069 0.188478 Al\n0.187880 0.558860 0.348379 Al\n0.738974 0.323069 0.311522 Al\n0.126068 0.535717 0.470018 Al\n0.265966 0.194685 0.250000 Al\n0.261026 0.676931 0.811522 Al\n0.255207 0.711357 0.427941 Al\n0.100962 0.618339 0.581058 Al\n0.744792 0.288643 0.572059 Al\n0.706725 0.607421 0.916936 Al\n0.626068 0.964283 0.970018 Al\n0.607245 0.153713 0.186364 Al\n0.293275 0.392579 0.416936 Al\n0.812120 0.441140 0.848379 Al\n0.508939 0.654458 0.159753 Al\n0.089191 0.796606 0.975552 Al\n0.726787 0.066622 0.081482 Al\n0.206725 0.892579 0.083064 Al\n0.687880 0.941140 0.651621 Al\n0.600962 0.881661 0.418942 Al\n0.226787 0.433378 0.918518 Al\n0.531338 0.461992 0.340381 Al\n0.244792 0.211357 0.072059 Al\n0.107245 0.346287 0.686364 Al\n0.793275 0.107421 0.583064 Al\n0.093045 0.339265 0.185817 Al\n0.919603 0.505415 0.750000 Al\n0.244792 0.211357 0.427941 Al\n0.373932 0.035717 0.470018 Al\n0.080397 0.494585 0.250000 Al\n0.273213 0.933378 0.918518 Al\n0.593045 0.160735 0.814183 Al\n0.903975 0.763255 0.420767 Al\n0.892755 0.653713 0.186364 Al\n0.126068 0.535717 0.029982 Al\n0.468662 0.538008 0.659619 Al\n0.410809 0.296606 0.975552 Al\n0.312120 0.058860 0.348379 Al\n0.873932 0.464283 0.970018 Al\n0.531338 0.461992 0.159619 Al\n0.107245 0.346287 0.813636 Al\n0.419603 0.994585 0.250000 Al\n0.093045 0.339265 0.314183 Al\n0.761026 0.823069 0.188478 Al\n0.403975 0.736745 0.579233 Al\n0.580397 0.005415 0.750000 Al\n0.706725 0.607421 0.583064 Al\n0.589190 0.703394 0.024448 Al\n0.596025 0.263255 0.079233 Al\n0.755208 0.788643 0.572059 Al\n0.096025 0.236745 0.920767 Al\n0.399038 0.118339 0.918942 Al\n0.392755 0.846287 0.813636 Al\n0.600962 0.881661 0.081058 Al\n0.238974 0.176931 0.811522 Al\n0.238974 0.176931 0.688478 Al\n0.596025 0.263255 0.420767 Al\n0.607245 0.153713 0.313636 Al\n0.008939 0.845542 0.840247 Al\n0.406955 0.839265 0.185817 Al\n0.899038 0.381661 0.081058 Al\n0.399038 0.118339 0.581058 Al\n0.096025 0.236745 0.579233 Al\n0.765966 0.305315 0.750000 Al\n0.761026 0.823069 0.311522 Al\n0.089191 0.796606 0.524448 Al\n0.793275 0.107421 0.916936 Al\n0.755208 0.788643 0.927941 Al\n0.403975 0.736745 0.920767 Al\n0.726787 0.066622 0.418518 Al\n0.008939 0.845542 0.659753 Al\n0.392755 0.846287 0.686364 Al\n0.899038 0.381661 0.418942 Al\n0.406955 0.839265 0.314183 Al\n0.910810 0.203394 0.024448 Al\n0.031338 0.038008 0.840381 Al\n0.312120 0.058860 0.151621 Al\n0.491061 0.345542 0.659753 Al\n0.873932 0.464283 0.529982 Al\n0.410809 0.296606 0.524448 Al\n0.468662 0.538008 0.840381 Al\n0.734034 0.805315 0.750000 Al\n0.892755 0.653713 0.313636 Al\n0.906955 0.660735 0.685817 Al\n0.373932 0.035717 0.029982 Al\n0.906955 0.660735 0.814183 Al\n0.593045 0.160735 0.685817 Al\n0.919668 0.939647 0.924091 Co\n0.901746 0.654333 0.502743 Co\n0.900338 0.212451 0.662677 Co\n0.598254 0.154333 0.502743 Co\n0.401746 0.845667 0.497257 Co\n0.383500 0.018962 0.832916 Co\n0.400338 0.287549 0.162677 Co\n0.580332 0.439647 0.575909 Co\n0.401746 0.845667 0.002743 Co\n0.580332 0.439647 0.924091 Co\n0.904154 0.953935 0.750000 Co\n0.383500 0.018962 0.667084 Co\n0.618063 0.705484 0.250000 Co\n0.901746 0.654333 0.997257 Co\n0.598254 0.154333 0.997257 Co\n0.900338 0.212451 0.837323 Co\n0.098254 0.345667 0.497257 Co\n0.881937 0.205484 0.250000 Co\n0.080332 0.060353 0.424091 Co\n0.381937 0.294516 0.750000 Co\n0.419668 0.560353 0.075909 Co\n0.080332 0.060353 0.075909 Co\n0.595846 0.453935 0.750000 Co\n0.616500 0.981038 0.332916 Co\n0.599662 0.712451 0.662677 Co\n0.095846 0.046065 0.250000 Co\n0.400338 0.287549 0.337323 Co\n0.919668 0.939647 0.575909 Co\n0.116500 0.518962 0.667084 Co\n0.883500 0.481038 0.167084 Co\n0.098254 0.345667 0.002743 Co\n0.116500 0.518962 0.832916 Co\n0.883500 0.481038 0.332916 Co\n0.599662 0.712451 0.837323 Co\n0.616500 0.981038 0.167084 Co\n0.419668 0.560353 0.424091 Co\n0.099662 0.787549 0.162677 Co\n0.404154 0.546065 0.250000 Co\n0.099662 0.787549 0.337323 Co\n0.118063 0.794516 0.750000 Co\n0.414279 0.562988 0.972099 Si\n0.414279 0.562988 0.527901 Si\n0.382538 0.375962 0.250000 Si\n0.786765 0.031321 0.250000 Si\n0.117462 0.875962 0.250000 Si\n0.286765 0.468679 0.750000 Si\n0.713235 0.531321 0.250000 Si\n0.085721 0.062988 0.972099 Si\n0.585721 0.437012 0.472099 Si\n0.617462 0.624038 0.750000 Si\n0.914279 0.937012 0.027901 Si\n0.585721 0.437012 0.027901 Si\n0.882538 0.124038 0.750000 Si\n0.213235 0.968679 0.750000 Si\n0.914279 0.937012 0.472099 Si\n0.085721 0.062988 0.527901 Si\n",
            "nsites": 168,
            "nelements": 3,
            "elements": [
                "Al",
                "Co",
                "Si"
            ],
            "chemical_system": "Al-Co-Si",
            "density": 4.065390422018726,
            "density_atomic": 0.07056609685727719,
            "volume": 2380.7466684715023,
            "volume_molar": 8.53404259014074,
            "formula_full": "Al112 Co40 Si16",
            "formula_reduced": "Al14Co5Si2",
            "formula_anonymous": "A2B5C14",
            "energy": -855.5935326,
            "energy_per_atom": -5.092818646428571,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -856.7295326,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0002979,
            "is_theoretical": false,
            "updated_at": "2021-11-28T01:34:40.469000Z",
            "spacegroup": 62
        },
        {
            "id": "mp-1208165",
            "created_at": "2022-09-04T14:42:07.915058Z",
            "structure_string": "Y2 Zr12 P18 O72\n1.0\n4.474892 -7.750740 0.000000\n4.474892 7.750740 0.000000\n0.000000 0.000000 22.965132\nY Zr P O\n2 12 18 72\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.528323 Zr\n0.666667 0.333333 0.471677 Zr\n0.666667 0.333333 0.971677 Zr\n0.333333 0.666667 0.028323 Zr\n0.000000 0.000000 0.649462 Zr\n0.000000 0.000000 0.350538 Zr\n0.000000 0.000000 0.850538 Zr\n0.000000 0.000000 0.149462 Zr\n0.333333 0.666667 0.813072 Zr\n0.666667 0.333333 0.186928 Zr\n0.666667 0.333333 0.686928 Zr\n0.333333 0.666667 0.313072 Zr\n0.373189 0.318720 0.578899 P\n0.626811 0.681280 0.421101 P\n0.681280 0.054469 0.578899 P\n0.318720 0.373189 0.921101 P\n0.318720 0.945531 0.421101 P\n0.681280 0.626811 0.078899 P\n0.945531 0.626811 0.578899 P\n0.054469 0.681280 0.921101 P\n0.054469 0.373189 0.421101 P\n0.945531 0.318720 0.078899 P\n0.626811 0.945531 0.921101 P\n0.373189 0.054469 0.078899 P\n0.291688 0.000000 0.750000 P\n0.708312 0.000000 0.250000 P\n0.000000 0.291688 0.750000 P\n0.000000 0.708312 0.250000 P\n0.708312 0.708312 0.750000 P\n0.291688 0.291688 0.250000 P\n0.455408 0.282764 0.526167 O\n0.544592 0.717236 0.473833 O\n0.717236 0.172645 0.526167 O\n0.282764 0.455408 0.973833 O\n0.282764 0.827355 0.473833 O\n0.717236 0.544592 0.026167 O\n0.827355 0.544592 0.526167 O\n0.172645 0.717236 0.973833 O\n0.172645 0.455408 0.473833 O\n0.827355 0.282764 0.026167 O\n0.544592 0.827355 0.973833 O\n0.455408 0.172645 0.026167 O\n0.375442 0.491410 0.574242 O\n0.624558 0.508590 0.425758 O\n0.508590 0.884032 0.574242 O\n0.491410 0.375442 0.925758 O\n0.491410 0.115968 0.425758 O\n0.508590 0.624558 0.074242 O\n0.115968 0.624558 0.574242 O\n0.884032 0.508590 0.925758 O\n0.884032 0.375442 0.425758 O\n0.115968 0.491410 0.074242 O\n0.624558 0.115968 0.925758 O\n0.375442 0.884032 0.074242 O\n0.176911 0.167971 0.578647 O\n0.823089 0.832029 0.421353 O\n0.832029 0.008940 0.578647 O\n0.167971 0.176911 0.921353 O\n0.167971 0.991060 0.421353 O\n0.832029 0.823089 0.078647 O\n0.991060 0.823089 0.578647 O\n0.008940 0.832029 0.921353 O\n0.008940 0.176911 0.421353 O\n0.991060 0.167971 0.078647 O\n0.823089 0.991060 0.921353 O\n0.176911 0.008940 0.078647 O\n0.030837 0.204836 0.695909 O\n0.969163 0.795164 0.304091 O\n0.795164 0.826001 0.695909 O\n0.204836 0.030837 0.804091 O\n0.204836 0.173999 0.304091 O\n0.795164 0.969163 0.195909 O\n0.173999 0.969163 0.695909 O\n0.826001 0.795164 0.804091 O\n0.826001 0.030837 0.304091 O\n0.173999 0.204836 0.195909 O\n0.969163 0.173999 0.804091 O\n0.030837 0.826001 0.195909 O\n0.460402 0.314014 0.635728 O\n0.539598 0.685986 0.364272 O\n0.685986 0.146388 0.635728 O\n0.314014 0.460402 0.864272 O\n0.314014 0.853612 0.364272 O\n0.685986 0.539598 0.135728 O\n0.853612 0.539598 0.635728 O\n0.146388 0.685986 0.864272 O\n0.146388 0.460402 0.364272 O\n0.853612 0.314014 0.135728 O\n0.539598 0.853612 0.864272 O\n0.460402 0.146388 0.135728 O\n0.468108 0.158977 0.739896 O\n0.531892 0.841023 0.260104 O\n0.841023 0.309131 0.739896 O\n0.158977 0.468108 0.760104 O\n0.158977 0.690869 0.260104 O\n0.841023 0.531892 0.239896 O\n0.690869 0.531892 0.739896 O\n0.309131 0.841023 0.760104 O\n0.309131 0.468108 0.260104 O\n0.690869 0.158977 0.239896 O\n0.531892 0.690869 0.760104 O\n0.468108 0.309131 0.239896 O\n",
            "nsites": 104,
            "nelements": 4,
            "elements": [
                "Y",
                "Zr",
                "P",
                "O"
            ],
            "chemical_system": "O-P-Y-Zr",
            "density": 3.1083489611126884,
            "density_atomic": 0.06528428781176622,
            "volume": 1593.032619117521,
            "volume_molar": 9.224487180381901,
            "formula_full": "Y2 Zr12 P18 O72",
            "formula_reduced": "YZr6(PO4)9",
            "formula_anonymous": "AB6C9D36",
            "energy": -906.04228114,
            "energy_per_atom": -8.71194501096154,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -856.57828114,
            "band_gap": 3.6646,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0487966,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:39.397000Z",
            "spacegroup": 165
        },
        {
            "id": "mp-1245066",
            "created_at": "2022-09-04T14:39:15.990032Z",
            "structure_string": "Ti68 O34\n1.0\n10.575723 0.181937 0.116358\n0.179643 11.244273 -0.055250\n0.118405 -0.053362 11.554543\nTi O\n68 34\ndirect\n0.253273 0.773626 0.239864 Ti\n0.731699 0.112145 0.813613 Ti\n0.969578 0.666840 0.360027 Ti\n0.694994 0.385819 0.780092 Ti\n0.943413 0.235455 0.888435 Ti\n0.703291 0.914994 0.041670 Ti\n0.068721 0.927363 0.344872 Ti\n0.045600 0.224896 0.086101 Ti\n0.287302 0.861093 0.490877 Ti\n0.490451 0.005627 0.890297 Ti\n0.712424 0.612984 0.396443 Ti\n0.551635 0.820916 0.234593 Ti\n0.437802 0.304378 0.208394 Ti\n0.800318 0.839518 0.326572 Ti\n0.303953 0.385772 0.512937 Ti\n0.020922 0.895399 0.559895 Ti\n0.659352 0.414349 0.204186 Ti\n0.134534 0.993278 0.137881 Ti\n0.850675 0.655670 0.895786 Ti\n0.013402 0.157604 0.475015 Ti\n0.960056 0.970186 0.958706 Ti\n0.194902 0.794258 0.970928 Ti\n0.866257 0.023214 0.200392 Ti\n0.037877 0.561986 0.008443 Ti\n0.925041 0.293963 0.666936 Ti\n0.539396 0.256686 0.957073 Ti\n0.337537 0.005166 0.293492 Ti\n0.780235 0.071876 0.562122 Ti\n0.904842 0.251208 0.284134 Ti\n0.302633 0.661835 0.647303 Ti\n0.823765 0.414425 0.998090 Ti\n0.238875 0.102377 0.575047 Ti\n0.554799 0.257569 0.608357 Ti\n0.257630 0.919354 0.727872 Ti\n0.141068 0.477184 0.766299 Ti\n0.782787 0.365350 0.491601 Ti\n0.887372 0.467234 0.261899 Ti\n0.246057 0.368021 0.996792 Ti\n0.522913 0.956752 0.650729 Ti\n0.656464 0.200359 0.352362 Ti\n0.155551 0.529462 0.207736 Ti\n0.424604 0.174633 0.426992 Ti\n0.546349 0.432008 0.428575 Ti\n0.070467 0.749041 0.766556 Ti\n0.426048 0.471030 0.795385 Ti\n-0.001034 0.788337 0.147704 Ti\n0.541112 0.709650 0.021117 Ti\n0.555700 0.073434 0.166143 Ti\n0.019852 0.079825 0.712317 Ti\n0.768274 0.182332 0.069849 Ti\n0.194127 0.058130 0.921975 Ti\n0.627242 0.568284 0.624396 Ti\n0.216684 0.611914 0.417457 Ti\n0.477273 0.474026 0.035086 Ti\n0.846011 0.912070 0.739237 Ti\n0.478627 0.697195 0.456509 Ti\n0.035453 0.422888 0.460705 Ti\n0.359442 0.203720 0.783972 Ti\n0.179471 0.232143 0.290015 Ti\n0.651384 0.802560 0.802918 Ti\n0.444382 0.576955 0.244565 Ti\n0.564321 0.957902 0.413654 Ti\n0.909547 0.584121 0.627686 Ti\n0.414038 0.752427 0.831840 Ti\n0.747921 0.788772 0.560219 Ti\n0.322341 0.152233 0.079784 Ti\n0.777592 0.647395 0.143599 Ti\n0.380145 0.902126 0.065181 Ti\n0.163542 0.679364 0.095290 O\n0.323412 0.464242 0.139795 O\n0.737746 0.669961 0.708862 O\n0.684226 0.948566 0.238981 O\n0.516949 0.306686 0.779908 O\n0.458277 0.594460 0.911357 O\n0.049800 0.604467 0.501801 O\n0.414452 0.733723 0.151081 O\n0.362122 0.232681 0.597638 O\n0.177382 0.796978 0.622482 O\n0.608399 0.564683 0.116278 O\n0.027771 0.433086 0.638407 O\n0.200034 0.100828 0.405970 O\n0.286788 0.491360 0.655081 O\n0.321491 0.913238 0.893489 O\n0.206701 0.101756 0.750924 O\n0.630172 0.083689 0.987362 O\n0.018575 0.380614 0.973986 O\n0.924503 0.768514 0.638036 O\n0.743890 0.269041 0.911368 O\n0.740022 0.241683 0.658585 O\n0.001774 0.584861 0.817111 O\n0.263106 0.357702 0.826909 O\n0.710435 0.748740 0.967332 O\n0.827188 0.184863 0.429064 O\n0.417485 0.849742 0.361937 O\n0.056929 0.361994 0.234013 O\n0.385846 0.531207 0.417775 O\n0.027829 0.107263 0.246434 O\n0.924063 0.819556 0.865442 O\n0.971966 0.605454 0.184768 O\n0.329932 0.312598 0.354618 O\n0.753854 0.512909 0.874321 O\n0.588325 0.106358 0.509075 O\n",
            "nsites": 102,
            "nelements": 2,
            "elements": [
                "Ti",
                "O"
            ],
            "chemical_system": "O-Ti",
            "density": 4.5929927241882345,
            "density_atomic": 0.074265122257828,
            "volume": 1373.4576460519943,
            "volume_molar": 8.108975757277813,
            "formula_full": "Ti68 O34",
            "formula_reduced": "Ti2O",
            "formula_anonymous": "AB2",
            "energy": -879.7818061499999,
            "energy_per_atom": -8.625311824999999,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -856.42380615,
            "band_gap": 0.0042999999999997,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:23.729000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-1245309",
            "created_at": "2022-09-04T14:46:00.156729Z",
            "structure_string": "Ti68 O34\n1.0\n11.543057 0.442918 0.012085\n0.476552 10.958635 0.578111\n0.023291 0.545058 11.065886\nTi O\n68 34\ndirect\n0.173801 0.736969 0.187196 Ti\n0.706322 0.914159 0.755020 Ti\n0.822215 0.477912 0.340297 Ti\n0.902741 0.474575 0.080847 Ti\n0.034077 0.039236 0.897468 Ti\n0.668591 0.135573 0.033748 Ti\n0.063929 0.038132 0.354099 Ti\n0.274539 0.922508 0.019820 Ti\n0.285880 0.916549 0.288282 Ti\n0.465153 0.730033 0.871046 Ti\n0.956437 0.697644 0.447486 Ti\n0.437481 0.712600 0.372472 Ti\n0.422714 0.223466 0.324071 Ti\n0.046257 0.552537 0.281452 Ti\n0.241959 0.385180 0.635276 Ti\n0.447686 0.953092 0.714328 Ti\n0.439635 0.754374 0.128598 Ti\n0.215443 0.850763 0.788855 Ti\n0.819001 0.444586 0.844441 Ti\n0.865468 0.197306 0.573659 Ti\n0.846376 0.926318 0.045744 Ti\n0.439068 0.089111 0.924583 Ti\n0.953998 0.873073 0.264350 Ti\n0.266086 0.629638 0.996423 Ti\n0.011408 0.306975 0.727183 Ti\n0.699263 0.338238 0.128831 Ti\n0.621992 0.887017 -0.000036 Ti\n0.842494 0.927423 0.489648 Ti\n0.000461 0.295970 0.305296 Ti\n0.348697 0.535882 0.800811 Ti\n0.910051 0.149978 0.110366 Ti\n0.066751 0.065679 0.626045 Ti\n0.294750 0.310836 0.895423 Ti\n0.323993 0.982486 0.511326 Ti\n0.211558 0.621822 0.464914 Ti\n0.704648 0.394913 0.624739 Ti\n0.634944 0.588671 0.168140 Ti\n0.153792 0.420189 0.109215 Ti\n0.640067 0.099241 0.557161 Ti\n0.701660 0.284583 0.388694 Ti\n0.251864 0.408396 0.353368 Ti\n0.493331 0.429526 0.464952 Ti\n0.676451 0.633817 0.473917 Ti\n0.117255 0.636206 0.679902 Ti\n0.065578 0.498911 0.867142 Ti\n0.008237 0.710131 0.988296 Ti\n0.860286 0.691384 0.182965 Ti\n0.275607 0.149036 0.144347 Ti\n0.824849 0.147233 0.842814 Ti\n0.766899 0.053779 0.270679 Ti\n0.425521 0.208924 0.592232 Ti\n0.596096 0.611713 0.712155 Ti\n0.120359 0.844070 0.537494 Ti\n0.472076 0.283858 0.066650 Ti\n0.960104 0.864377 0.733400 Ti\n0.363730 0.737873 0.625987 Ti\n0.000393 0.473326 0.523668 Ti\n0.243919 0.127250 0.760001 Ti\n0.196968 0.202697 0.467832 Ti\n0.748871 0.678601 0.931344 Ti\n0.406547 0.520381 0.206270 Ti\n0.491367 0.010113 0.178113 Ti\n0.845885 0.652254 0.664461 Ti\n0.551194 0.500747 0.945832 Ti\n0.574009 0.860194 0.532734 Ti\n0.046687 0.270948 0.955500 Ti\n0.674576 0.825740 0.278623 Ti\n0.520298 0.313797 0.806442 Ti\n0.963345 0.883165 0.915733 O\n0.999819 0.309605 0.124791 O\n0.688725 0.736040 0.617375 O\n0.727411 0.497246 0.010746 O\n0.752461 0.092682 0.687188 O\n0.542743 0.439099 0.125056 O\n0.952827 0.499597 0.708904 O\n0.329606 0.972391 0.844634 O\n0.484186 0.031013 0.544704 O\n0.284243 0.568100 0.631318 O\n0.014910 0.173081 0.457841 O\n0.223726 0.547437 0.191125 O\n0.123135 0.893218 0.260078 O\n0.282414 0.798014 0.458072 O\n0.669807 0.450666 0.449117 O\n0.834745 0.303292 0.726207 O\n0.780245 0.109620 0.442929 O\n0.194931 0.270396 0.034842 O\n0.732905 0.644599 0.300012 O\n0.728445 0.003443 0.910309 O\n0.554434 0.316319 0.632859 O\n0.823444 0.773188 0.793364 O\n0.163726 0.788902 0.002361 O\n0.644811 0.437325 0.799528 O\n0.826217 0.302193 0.261721 O\n0.454299 0.915922 0.030103 O\n0.540384 0.242631 0.441417 O\n0.364376 0.544344 0.388237 O\n0.142062 0.236234 0.633857 O\n0.671898 0.973240 0.147983 O\n0.912500 0.578985 0.921488 O\n0.507834 0.661540 0.544198 O\n0.796686 0.256981 0.986883 O\n0.370525 0.064481 0.300254 O\n",
            "nsites": 102,
            "nelements": 2,
            "elements": [
                "Ti",
                "O"
            ],
            "chemical_system": "O-Ti",
            "density": 4.525877340966543,
            "density_atomic": 0.07317991867932226,
            "volume": 1393.8249979064428,
            "volume_molar": 8.229225815881671,
            "formula_full": "Ti68 O34",
            "formula_reduced": "Ti2O",
            "formula_anonymous": "AB2",
            "energy": -879.7527384,
            "energy_per_atom": -8.625026847058823,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -856.3947384,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": true,
            "total_magnetization": 0.2780727,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:19.242000Z",
            "spacegroup": 1
        },
        {
            "id": "mp-779107",
            "created_at": "2022-09-04T14:46:55.876667Z",
            "structure_string": "Ti34 N12 O48\n1.0\n10.395526 0.000000 0.000000\n5.185255 10.030382 0.000000\n4.226817 0.003589 10.671107\nTi N O\n34 12 48\ndirect\n0.923751 0.928757 0.120848 Ti\n0.823023 0.249691 0.101086 Ti\n0.399629 0.428463 0.211149 Ti\n0.430151 0.923427 0.123834 Ti\n0.604293 0.577508 0.123519 Ti\n0.177673 0.750954 0.231346 Ti\n0.891694 0.442637 0.212348 Ti\n0.323275 0.249388 0.103348 Ti\n0.073568 0.075176 0.212702 Ti\n0.925114 0.927707 0.453094 Ti\n0.102036 0.570212 0.121275 Ti\n0.397664 0.423297 0.551916 Ti\n0.587893 0.053177 0.211700 Ti\n0.602336 0.576703 0.448084 Ti\n0.821359 0.250520 0.433212 Ti\n0.178641 0.749480 0.566788 Ti\n0.430723 0.923461 0.448070 Ti\n0.074886 0.072293 0.546906 Ti\n0.926432 0.924824 0.787298 Ti\n0.677134 0.750404 0.568437 Ti\n0.894904 0.428220 0.547332 Ti\n0.105096 0.571780 0.452668 Ti\n0.322866 0.249596 0.431563 Ti\n0.395707 0.422492 0.876481 Ti\n0.176977 0.750309 0.898914 Ti\n0.600371 0.571537 0.788851 Ti\n0.569277 0.076539 0.551930 Ti\n0.822327 0.249046 0.768654 Ti\n0.412107 0.946823 0.788300 Ti\n0.076249 0.071243 0.879152 Ti\n0.108306 0.557363 0.787652 Ti\n0.676725 0.750612 0.896652 Ti\n0.897964 0.429788 0.878725 Ti\n0.569849 0.076573 0.876166 Ti\n0.108208 0.749931 0.088526 N\n0.595471 0.750660 0.079683 N\n0.105425 0.749946 0.423916 N\n0.893616 0.250908 0.244042 N\n0.594627 0.750444 0.441355 N\n0.397250 0.250597 0.243067 N\n0.106384 0.749092 0.755958 N\n0.894575 0.250054 0.576084 N\n0.602750 0.749403 0.756933 N\n0.405373 0.249556 0.558645 N\n0.891792 0.250069 0.911474 N\n0.404529 0.249340 0.920317 N\n0.345859 0.433992 0.064326 O\n0.737593 0.122284 0.150727 O\n0.392439 0.618245 0.183709 O\n0.031011 0.065655 0.062391 O\n0.840997 0.438787 0.063630 O\n0.969409 0.936872 0.270875 O\n0.607695 0.380768 0.148384 O\n0.261273 0.880739 0.183639 O\n0.341806 0.436302 0.394818 O\n0.110550 0.377095 0.150830 O\n0.237769 0.118949 0.148863 O\n0.529299 0.061585 0.065036 O\n0.650119 0.551664 0.274930 O\n0.451380 0.948551 0.274879 O\n0.902444 0.609121 0.180708 O\n0.761986 0.889240 0.181396 O\n0.392077 0.619681 0.512390 O\n0.030706 0.064184 0.395641 O\n0.739377 0.118235 0.484374 O\n0.969294 0.935816 0.604359 O\n0.607923 0.380319 0.487610 O\n0.155515 0.564758 0.270894 O\n0.842085 0.438237 0.396047 O\n0.260623 0.881765 0.515626 O\n0.349881 0.448336 0.725070 O\n0.528551 0.061747 0.395044 O\n0.658194 0.563698 0.605182 O\n0.471449 0.938253 0.604956 O\n0.893484 0.618428 0.516100 O\n0.106516 0.381572 0.483900 O\n0.763836 0.879593 0.512849 O\n0.236164 0.120407 0.487151 O\n0.392305 0.619232 0.851616 O\n0.738727 0.119261 0.816361 O\n0.030591 0.063128 0.729125 O\n0.607561 0.381755 0.816291 O\n0.844485 0.435242 0.729106 O\n0.968989 0.934345 0.937609 O\n0.262407 0.877716 0.849273 O\n0.157915 0.561763 0.603953 O\n0.654141 0.566008 0.935674 O\n0.889450 0.622905 0.849170 O\n0.762231 0.881051 0.851137 O\n0.238014 0.110760 0.818604 O\n0.470701 0.938415 0.934964 O\n0.097556 0.390879 0.819292 O\n0.548620 0.051449 0.725121 O\n0.159003 0.561213 0.936370 O\n",
            "nsites": 94,
            "nelements": 3,
            "elements": [
                "Ti",
                "N",
                "O"
            ],
            "chemical_system": "N-O-Ti",
            "density": 3.8257273627868438,
            "density_atomic": 0.08448010342570222,
            "volume": 1112.6880317170805,
            "volume_molar": 7.128472286135748,
            "formula_full": "Ti34 N12 O48",
            "formula_reduced": "Ti17(NO4)6",
            "formula_anonymous": "A6B17C24",
            "energy": -893.1943251,
            "energy_per_atom": -9.502067288297873,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -855.8863251,
            "band_gap": 0.1402000000000001,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0005711,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:48.440000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-778905",
            "created_at": "2022-09-04T14:46:05.540905Z",
            "structure_string": "Ti34 N12 O48\n1.0\n10.397777 0.000000 0.000000\n-3.796384 10.644829 0.000000\n-4.225332 -3.569656 10.058571\nTi N O\n34 12 48\ndirect\n0.147460 0.571646 0.644563 Ti\n0.174639 0.072471 0.570960 Ti\n0.072747 0.748309 0.483428 Ti\n0.645972 0.576606 0.649268 Ti\n0.676924 0.072064 0.570949 Ti\n0.427722 0.250658 0.519738 Ti\n0.178932 0.076440 0.234013 Ti\n0.323076 0.927936 0.429051 Ti\n0.147435 0.572570 0.311244 Ti\n0.354028 0.423394 0.350732 Ti\n0.572278 0.749342 0.480262 Ti\n0.927253 0.251691 0.516572 Ti\n0.071446 0.750278 0.146924 Ti\n0.672109 0.070059 0.235461 Ti\n0.640667 0.552857 0.305595 Ti\n0.852540 0.428354 0.355437 Ti\n0.825361 0.927529 0.429040 Ti\n0.179406 0.077053 0.910229 Ti\n0.928509 0.249274 0.183664 Ti\n0.148206 0.574616 0.978467 Ti\n0.334218 0.942749 0.101631 Ti\n0.353307 0.423335 0.026037 Ti\n0.572469 0.749202 0.150925 Ti\n0.071491 0.750726 0.816336 Ti\n0.820594 0.922947 0.089771 Ti\n0.646693 0.576665 0.973963 Ti\n0.427531 0.250798 0.849075 Ti\n0.665782 0.057251 0.898369 Ti\n0.851794 0.425384 0.021533 Ti\n0.327891 0.929941 0.764539 Ti\n0.359333 0.447143 0.694405 Ti\n0.928554 0.249722 0.853076 Ti\n0.821068 0.923560 0.765987 Ti\n0.852565 0.427430 0.688756 Ti\n0.352130 0.249362 0.658350 N\n0.855651 0.249773 0.661362 N\n0.144349 0.750227 0.338638 N\n0.345347 0.250460 0.338071 N\n0.647870 0.750638 0.341650 N\n0.857867 0.249834 0.326198 N\n0.144568 0.750829 0.006492 N\n0.345596 0.250597 0.976757 N\n0.855432 0.249171 0.993508 N\n0.654404 0.749403 0.023243 N\n0.142133 0.750166 0.673802 N\n0.654653 0.749540 0.661929 N\n0.139847 0.377282 0.609796 O\n0.010170 0.117820 0.522736 O\n0.409392 0.438178 0.544579 O\n0.279981 0.935625 0.582552 O\n0.222184 0.063472 0.419832 O\n0.643109 0.379578 0.608632 O\n0.096867 0.565007 0.459802 O\n0.511985 0.118485 0.524027 O\n0.488015 0.881515 0.475973 O\n0.903133 0.434993 0.540198 O\n0.012429 0.119837 0.192824 O\n0.356891 0.620422 0.391368 O\n0.777816 0.936528 0.580168 O\n0.590608 0.561822 0.455421 O\n0.720019 0.064375 0.417448 O\n0.142895 0.381827 0.276783 O\n0.400406 0.448690 0.208313 O\n0.280447 0.938278 0.249430 O\n0.201827 0.052309 0.076124 O\n0.095276 0.564216 0.125209 O\n0.651341 0.389240 0.281853 O\n0.989830 0.882180 0.477264 O\n0.511567 0.109150 0.188473 O\n0.860153 0.622718 0.390204 O\n0.141837 0.380957 0.945391 O\n0.487563 0.877095 0.142196 O\n0.590907 0.561670 0.125672 O\n0.011340 0.119228 0.854960 O\n0.356338 0.618904 0.052636 O\n0.907175 0.436598 0.207799 O\n0.779826 0.933912 0.250991 O\n0.720654 0.061428 0.083198 O\n0.858163 0.619043 0.054609 O\n0.092825 0.563402 0.792201 O\n0.988660 0.880772 0.145040 O\n0.279346 0.938572 0.916802 O\n0.512437 0.122905 0.857804 O\n0.409093 0.438330 0.874328 O\n0.220174 0.066088 0.749009 O\n0.643662 0.381096 0.947364 O\n0.348659 0.610760 0.718147 O\n0.719553 0.061722 0.750570 O\n0.488433 0.890850 0.811527 O\n0.798173 0.947691 0.923876 O\n0.599594 0.551310 0.791687 O\n0.904724 0.435784 0.874791 O\n0.987571 0.880163 0.807176 O\n0.857105 0.618173 0.723217 O\n",
            "nsites": 94,
            "nelements": 3,
            "elements": [
                "Ti",
                "N",
                "O"
            ],
            "chemical_system": "N-O-Ti",
            "density": 3.823595659171092,
            "density_atomic": 0.08443303092814701,
            "volume": 1113.3083695644484,
            "volume_molar": 7.132446500854477,
            "formula_full": "Ti34 N12 O48",
            "formula_reduced": "Ti17(NO4)6",
            "formula_anonymous": "A6B17C24",
            "energy": -893.17297411,
            "energy_per_atom": -9.501840150106384,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -855.86497411,
            "band_gap": 0.1609999999999996,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0027166,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:18.201000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-778978",
            "created_at": "2022-09-04T14:39:13.489883Z",
            "structure_string": "Ti34 N12 O48\n1.0\n10.399948 0.000000 0.000000\n0.981482 10.665573 0.000000\n5.198104 0.009312 10.032714\nTi N O\n34 12 48\ndirect\n0.242951 0.877108 0.922029 Ti\n0.932181 0.787335 0.073417 Ti\n0.733516 0.878491 0.929963 Ti\n0.746783 0.787296 0.445052 Ti\n0.122280 0.899463 0.249710 Ti\n0.912122 0.878667 0.570864 Ti\n0.405165 0.552617 0.923594 Ti\n0.576809 0.551174 0.577365 Ti\n0.442336 0.788542 0.055128 Ti\n0.255459 0.788870 0.426420 Ti\n0.416438 0.876494 0.576686 Ti\n0.625085 0.896376 0.250472 Ti\n0.787342 0.565680 0.250941 Ti\n0.044506 0.768737 0.749817 Ti\n0.288892 0.569310 0.249347 Ti\n0.919180 0.452333 0.428098 Ti\n0.080820 0.547667 0.571902 Ti\n0.711108 0.430690 0.750653 Ti\n0.099315 0.453200 0.071950 Ti\n0.900685 0.546800 0.928050 Ti\n0.744541 0.211130 0.573580 Ti\n0.955494 0.231263 0.250183 Ti\n0.374915 0.103624 0.749528 Ti\n0.583562 0.123506 0.423314 Ti\n0.594835 0.447383 0.076406 Ti\n0.423191 0.448826 0.422635 Ti\n0.557664 0.211458 0.944872 Ti\n0.212658 0.434320 0.749059 Ti\n0.087878 0.121333 0.429136 Ti\n0.266484 0.121509 0.070037 Ti\n0.253217 0.212704 0.554948 Ti\n0.877720 0.100537 0.750290 Ti\n0.067819 0.212665 0.926583 Ti\n0.757049 0.122892 0.077971 Ti\n0.386038 0.919565 0.749308 N\n0.767562 0.756073 0.250222 N\n0.902439 0.911960 0.750376 N\n0.267648 0.757072 0.249924 N\n0.564851 0.559267 0.750432 N\n0.931633 0.423805 0.250098 N\n0.068367 0.576195 0.749902 N\n0.732352 0.242928 0.750076 N\n0.435149 0.440733 0.249568 N\n0.097561 0.088040 0.249624 N\n0.232438 0.243927 0.749778 N\n0.613962 0.080435 0.250692 N\n0.622811 0.935291 0.439133 O\n0.742141 0.818761 0.610152 O\n0.538532 0.724639 0.550515 O\n0.935294 0.849968 0.377822 O\n0.311637 0.936281 0.061992 O\n0.061837 0.851330 0.119799 O\n0.338489 0.725687 0.949162 O\n0.127948 0.937100 0.433588 O\n0.602598 0.818656 0.890056 O\n0.398528 0.487189 0.620318 O\n0.267774 0.484606 0.882321 O\n0.977696 0.604381 0.064874 O\n0.563134 0.849593 0.122224 O\n0.040399 0.729451 0.564534 O\n0.855292 0.728584 0.935954 O\n0.102621 0.816501 0.881362 O\n0.790744 0.604226 0.437318 O\n0.812276 0.935868 0.064966 O\n0.431665 0.851086 0.380511 O\n0.234193 0.816215 0.618447 O\n0.288879 0.605002 0.437095 O\n0.711121 0.394998 0.562905 O\n0.098448 0.515990 0.381735 O\n0.476461 0.604607 0.061177 O\n0.901552 0.484010 0.618265 O\n0.229270 0.513072 0.120827 O\n0.770730 0.486928 0.879173 O\n0.523539 0.395393 0.938823 O\n0.897379 0.183499 0.118638 O\n0.187724 0.064132 0.935034 O\n0.144708 0.271416 0.064046 O\n0.436866 0.150407 0.877776 O\n0.765807 0.183785 0.381553 O\n0.959601 0.270549 0.435466 O\n0.601472 0.512811 0.379682 O\n0.732226 0.515394 0.117679 O\n0.209256 0.395774 0.562682 O\n0.568335 0.148914 0.619489 O\n0.022304 0.395619 0.935126 O\n0.688363 0.063719 0.938008 O\n0.872052 0.062900 0.566412 O\n0.397402 0.181344 0.109944 O\n0.661511 0.274313 0.050838 O\n0.257859 0.181239 0.389848 O\n0.064706 0.150032 0.622178 O\n0.461468 0.275361 0.449485 O\n0.938163 0.148670 0.880201 O\n0.377189 0.064709 0.560867 O\n",
            "nsites": 94,
            "nelements": 3,
            "elements": [
                "Ti",
                "N",
                "O"
            ],
            "chemical_system": "N-O-Ti",
            "density": 3.8251955458580995,
            "density_atomic": 0.08446835978981723,
            "volume": 1112.842728731804,
            "volume_molar": 7.129463357622788,
            "formula_full": "Ti34 N12 O48",
            "formula_reduced": "Ti17(NO4)6",
            "formula_anonymous": "A6B17C24",
            "energy": -893.17163132,
            "energy_per_atom": -9.501825865106383,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -855.86363132,
            "band_gap": 0.0888999999999997,
            "is_gap_direct": true,
            "is_magnetic": false,
            "total_magnetization": 4.69e-05,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:35.554000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-779465",
            "created_at": "2022-09-04T14:39:57.979295Z",
            "structure_string": "Ti34 N12 O48\n1.0\n4.839315 -5.732579 0.000000\n4.839315 5.732579 0.000000\n0.000000 0.000000 20.067919\nTi N O\n34 12 48\ndirect\n0.305918 0.639372 0.096487 Ti\n0.021208 0.362219 0.663590 Ti\n0.021208 0.362219 0.836410 Ti\n0.305197 0.639114 0.587784 Ti\n0.305918 0.639372 0.403513 Ti\n0.305197 0.639114 0.912216 Ti\n0.031709 0.365482 0.158743 Ti\n0.031709 0.365482 0.341257 Ti\n0.032241 0.027538 0.750000 Ti\n0.027538 0.032241 0.250000 Ti\n0.637414 0.637414 0.000000 Ti\n0.637414 0.637414 0.500000 Ti\n0.365482 0.031709 0.841257 Ti\n0.698693 0.360771 0.250000 Ti\n0.639114 0.305197 0.087784 Ti\n0.639372 0.305918 0.903513 Ti\n0.639114 0.305197 0.412216 Ti\n0.362219 0.021208 0.336410 Ti\n0.362219 0.021208 0.163590 Ti\n0.365482 0.031709 0.658743 Ti\n0.639372 0.305918 0.596487 Ti\n0.303766 0.967788 0.000512 Ti\n0.303766 0.967788 0.499488 Ti\n0.967788 0.303766 0.500512 Ti\n0.967788 0.303766 0.999488 Ti\n0.360771 0.698693 0.750000 Ti\n0.972348 0.972413 0.411070 Ti\n0.972413 0.972348 0.911070 Ti\n0.687422 0.694461 0.163487 Ti\n0.972348 0.972413 0.088930 Ti\n0.687422 0.694461 0.336513 Ti\n0.972413 0.972348 0.588930 Ti\n0.694461 0.687422 0.836513 Ti\n0.694461 0.687422 0.663487 Ti\n0.063861 0.063861 0.000000 N\n0.063861 0.063861 0.500000 N\n0.625791 0.599802 0.250000 N\n0.599802 0.625791 0.750000 N\n0.728381 0.398147 0.999517 N\n0.266317 0.959296 0.250000 N\n0.728381 0.398147 0.500483 N\n0.270355 0.937087 0.750000 N\n0.937087 0.270355 0.250000 N\n0.398147 0.728381 0.499517 N\n0.959296 0.266317 0.750000 N\n0.398147 0.728381 0.000483 N\n0.210579 0.542937 0.320383 O\n0.213613 0.548047 0.684299 O\n0.121606 0.448865 0.565187 O\n0.116084 0.450572 0.064000 O\n0.121606 0.448865 0.934813 O\n0.116084 0.450572 0.436000 O\n0.210579 0.542937 0.179617 O\n0.213613 0.548047 0.815701 O\n0.140246 0.142950 0.156204 O\n0.140246 0.142950 0.343796 O\n0.142950 0.140246 0.843796 O\n0.142950 0.140246 0.656204 O\n0.522094 0.522407 0.906335 O\n0.522407 0.522094 0.406335 O\n0.522094 0.522407 0.593665 O\n0.522407 0.522094 0.093665 O\n0.809734 0.473712 0.156162 O\n0.542937 0.210579 0.820383 O\n0.809734 0.473712 0.343838 O\n0.548047 0.213613 0.315701 O\n0.548047 0.213613 0.184299 O\n0.448865 0.121606 0.065187 O\n0.448865 0.121606 0.434812 O\n0.450572 0.116084 0.936000 O\n0.184050 0.849790 0.909292 O\n0.823103 0.489947 0.850263 O\n0.542937 0.210579 0.679617 O\n0.450572 0.116084 0.564000 O\n0.188188 0.853959 0.093963 O\n0.188188 0.853959 0.406037 O\n0.823103 0.489947 0.649737 O\n0.184050 0.849790 0.590708 O\n0.473712 0.809734 0.843838 O\n0.473712 0.809734 0.656162 O\n0.853959 0.188188 0.593963 O\n0.849790 0.184050 0.409292 O\n0.853959 0.188188 0.906037 O\n0.489947 0.823103 0.149737 O\n0.489947 0.823103 0.350263 O\n0.849790 0.184050 0.090708 O\n0.881619 0.879978 0.684158 O\n0.782471 0.789338 0.935102 O\n0.879978 0.881619 0.315842 O\n0.881619 0.879978 0.815842 O\n0.879978 0.881619 0.184158 O\n0.782471 0.789338 0.564898 O\n0.789338 0.782471 0.435102 O\n0.789338 0.782471 0.064898 O\n",
            "nsites": 94,
            "nelements": 3,
            "elements": [
                "Ti",
                "N",
                "O"
            ],
            "chemical_system": "N-O-Ti",
            "density": 3.8231484205814583,
            "density_atomic": 0.0844231549598081,
            "volume": 1113.4386063249024,
            "volume_molar": 7.1332808669221155,
            "formula_full": "Ti34 N12 O48",
            "formula_reduced": "Ti17(NO4)6",
            "formula_anonymous": "A6B17C24",
            "energy": -893.1513538399998,
            "energy_per_atom": -9.501610147234041,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -855.84335384,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0617943,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:35:04.866000Z",
            "spacegroup": 40
        },
        {
            "id": "mp-849270",
            "created_at": "2022-09-04T14:45:09.075258Z",
            "structure_string": "Ti34 N12 O48\n1.0\n7.643430 0.000104 0.000117\n-1.910658 14.523967 -0.002535\n3.821862 -0.001653 10.035794\nTi N O\n34 12 48\ndirect\n0.025804 0.242680 0.070185 Ti\n0.198401 0.907337 0.056841 Ti\n0.013396 0.904953 0.425672 Ti\n0.009374 0.536192 0.750016 Ti\n0.349500 0.573211 0.076125 Ti\n0.156133 0.130563 0.249648 Ti\n0.158304 0.760098 0.576195 Ti\n0.323960 0.797141 0.249984 Ti\n0.175029 0.573235 0.423805 Ti\n0.134932 0.425997 0.943159 Ti\n0.177201 0.202771 0.750351 Ti\n0.346760 0.241566 0.427881 Ti\n0.319937 0.428381 0.574328 Ti\n0.505329 0.907367 0.442901 Ti\n0.524041 0.241555 0.072169 Ti\n0.688953 0.904969 0.074498 Ti\n0.491643 0.466721 0.250047 Ti\n0.487787 0.090627 0.570215 Ti\n0.645614 0.760111 0.576186 Ti\n0.687719 0.573222 0.423814 Ti\n0.659204 0.130585 0.250385 Ti\n0.508772 0.536198 0.749986 Ti\n0.472345 0.760130 0.923832 Ti\n0.307529 0.090654 0.929815 Ti\n0.860988 0.573204 0.076168 Ti\n0.824561 0.797136 0.250014 Ti\n0.828004 0.425966 0.557099 Ti\n0.674130 0.202748 0.749615 Ti\n0.644380 0.428364 0.925502 Ti\n0.841691 0.866612 0.749953 Ti\n0.845547 0.242706 0.429785 Ti\n0.986573 0.091767 0.572119 Ti\n0.809293 0.091779 0.927831 Ti\n0.983834 0.760122 0.923875 Ti\n0.086549 0.845820 0.249750 N\n0.273753 0.521762 0.249979 N\n0.059581 0.811571 0.750021 N\n0.586382 0.845686 0.250058 N\n0.246784 0.487514 0.750250 N\n0.419944 0.179568 0.250012 N\n0.596194 0.811611 0.749967 N\n0.413848 0.155553 0.750035 N\n0.737139 0.521722 0.250033 N\n0.919485 0.177780 0.249965 N\n0.746951 0.487647 0.749942 N\n0.913390 0.153766 0.749988 N\n0.112505 0.548602 0.049313 O\n0.035534 0.362333 0.108975 O\n0.435689 0.874804 0.064484 O\n0.367806 0.698562 0.119717 O\n0.084405 0.207376 0.435629 O\n0.196567 0.032560 0.122882 O\n0.269220 0.208885 0.066770 O\n0.081671 0.458539 0.564556 O\n0.103831 0.634744 0.619747 O\n0.251662 0.874794 0.435444 O\n0.229503 0.698589 0.380253 O\n0.066802 0.031897 0.382436 O\n0.248928 0.125957 0.564371 O\n0.414422 0.538641 0.440405 O\n0.220829 0.784731 0.950687 O\n0.297800 0.971000 0.891025 O\n0.532122 0.364526 0.118920 O\n0.604969 0.538437 0.059362 O\n0.136766 0.300773 0.877118 O\n0.064113 0.124448 0.933230 O\n0.421867 0.785025 0.548826 O\n0.266531 0.301436 0.617564 O\n0.437846 0.970997 0.608900 O\n0.400034 0.364566 0.381149 O\n0.699087 0.031924 0.117587 O\n0.861825 0.698566 0.119724 O\n0.569644 0.032649 0.377153 O\n0.585228 0.208940 0.433297 O\n0.769317 0.207363 0.064355 O\n0.396118 0.458486 0.935568 O\n0.593834 0.634751 0.619778 O\n0.937216 0.874848 0.064432 O\n0.583079 0.458490 0.564498 O\n0.739499 0.698582 0.380222 O\n0.750255 0.874843 0.435502 O\n0.471509 0.634768 0.880276 O\n0.895488 0.362337 0.391100 O\n0.801211 0.968807 0.881080 O\n0.748106 0.124393 0.566703 O\n0.564016 0.125971 0.935645 O\n0.911466 0.548308 0.451174 O\n0.728364 0.794897 0.940638 O\n0.933299 0.968768 0.618851 O\n0.918911 0.794692 0.559595 O\n0.634247 0.301409 0.882413 O\n0.763690 0.300684 0.622847 O\n0.965527 0.634772 0.880283 O\n0.897644 0.458529 0.935516 O\n",
            "nsites": 94,
            "nelements": 3,
            "elements": [
                "Ti",
                "N",
                "O"
            ],
            "chemical_system": "N-O-Ti",
            "density": 3.820884560776223,
            "density_atomic": 0.08437316417574234,
            "volume": 1114.098314532874,
            "volume_molar": 7.137507309144384,
            "formula_full": "Ti34 N12 O48",
            "formula_reduced": "Ti17(NO4)6",
            "formula_anonymous": "A6B17C24",
            "energy": -893.09323094,
            "energy_per_atom": -9.500991818510638,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -855.7852309400001,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.7525406,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:48.067000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-779561",
            "created_at": "2022-09-04T14:45:31.571586Z",
            "structure_string": "Ti34 N12 O48\n1.0\n10.031283 0.000000 0.000000\n0.000000 10.397002 0.000000\n0.000000 0.981617 10.672018\nTi N O\n34 12 48\ndirect\n0.750000 0.496791 0.900593 Ti\n0.429221 0.445949 0.878675 Ti\n0.070779 0.445949 0.878675 Ti\n0.929000 0.719469 0.789174 Ti\n0.422908 0.956094 0.876611 Ti\n0.250000 0.669433 0.768978 Ti\n0.571000 0.719469 0.789174 Ti\n0.750000 0.001853 0.894386 Ti\n0.077092 0.956094 0.876611 Ti\n0.928220 0.382970 0.452407 Ti\n0.941793 0.218866 0.787181 Ti\n0.558207 0.218866 0.787181 Ti\n0.428220 0.617030 0.547593 Ti\n0.250000 0.334995 0.433344 Ti\n0.071780 0.617030 0.547593 Ti\n0.750000 0.665005 0.566656 Ti\n0.571780 0.382970 0.452407 Ti\n0.923310 0.884969 0.448680 Ti\n0.429000 0.280531 0.210826 Ti\n0.250000 0.838387 0.431493 Ti\n0.576690 0.884969 0.448680 Ti\n0.423310 0.115031 0.551320 Ti\n0.071000 0.280531 0.210826 Ti\n0.750000 0.330567 0.231022 Ti\n0.076690 0.115031 0.551320 Ti\n0.750000 0.161613 0.568507 Ti\n0.570779 0.554051 0.121325 Ti\n0.250000 0.503209 0.099407 Ti\n0.929221 0.554051 0.121325 Ti\n0.441793 0.781134 0.212819 Ti\n0.058207 0.781134 0.212819 Ti\n0.250000 0.998147 0.105614 Ti\n0.922908 0.043906 0.123389 Ti\n0.577092 0.043906 0.123389 Ti\n0.250000 0.529221 0.911136 N\n0.750000 0.643681 0.756501 N\n0.250000 0.009480 0.921008 N\n0.750000 0.142405 0.755942 N\n0.750000 0.307590 0.424794 N\n0.250000 0.692410 0.575206 N\n0.250000 0.189998 0.560587 N\n0.750000 0.810002 0.439413 N\n0.250000 0.356319 0.243499 N\n0.750000 0.470779 0.088864 N\n0.250000 0.857595 0.244058 N\n0.750000 0.990520 0.078992 N\n0.390339 0.296724 0.818664 O\n0.878438 0.374717 0.850011 O\n0.565836 0.595736 0.937616 O\n0.934164 0.595736 0.937616 O\n0.109661 0.296724 0.818664 O\n0.621562 0.374717 0.850011 O\n0.563487 0.259362 0.604120 O\n0.936513 0.259362 0.604120 O\n0.435302 0.573035 0.729288 O\n0.064698 0.573035 0.729288 O\n0.561374 0.091935 0.935012 O\n0.118389 0.793647 0.816024 O\n0.381611 0.793647 0.816024 O\n0.938626 0.091935 0.935012 O\n0.879914 0.871987 0.850525 O\n0.620086 0.871987 0.850525 O\n0.881402 0.539507 0.515132 O\n0.937520 0.757480 0.604486 O\n0.618598 0.539507 0.515132 O\n0.051088 0.064013 0.725122 O\n0.448912 0.064013 0.725122 O\n0.118598 0.460493 0.484868 O\n0.562480 0.757480 0.604486 O\n0.381402 0.460493 0.484868 O\n0.935302 0.426965 0.270712 O\n0.119923 0.958966 0.486132 O\n0.063487 0.740638 0.395880 O\n0.619923 0.041034 0.513868 O\n0.880077 0.041034 0.513868 O\n0.436513 0.740638 0.395880 O\n0.564698 0.426965 0.270712 O\n0.380077 0.958966 0.486132 O\n0.434164 0.404264 0.062384 O\n0.378438 0.625283 0.149989 O\n0.609661 0.703276 0.181336 O\n0.948912 0.935987 0.274878 O\n0.121562 0.625283 0.149989 O\n0.065836 0.404264 0.062384 O\n0.890339 0.703276 0.181336 O\n0.551088 0.935987 0.274878 O\n0.062480 0.242520 0.395514 O\n0.437520 0.242520 0.395514 O\n0.120086 0.128013 0.149475 O\n0.881611 0.206353 0.183976 O\n0.438626 0.908065 0.064988 O\n0.061374 0.908065 0.064988 O\n0.379914 0.128013 0.149475 O\n0.618389 0.206353 0.183976 O\n",
            "nsites": 94,
            "nelements": 3,
            "elements": [
                "Ti",
                "N",
                "O"
            ],
            "chemical_system": "N-O-Ti",
            "density": 3.8245141714303394,
            "density_atomic": 0.08445331360992246,
            "volume": 1113.0409924964258,
            "volume_molar": 7.130733540918702,
            "formula_full": "Ti34 N12 O48",
            "formula_reduced": "Ti17(NO4)6",
            "formula_anonymous": "A6B17C24",
            "energy": -893.0806995599999,
            "energy_per_atom": -9.500858505957446,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -855.77269956,
            "band_gap": 0.0,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.000203,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:36:58.477000Z",
            "spacegroup": 11
        },
        {
            "id": "mp-779648",
            "created_at": "2022-09-04T14:45:26.670576Z",
            "structure_string": "Ti34 N12 O48\n1.0\n7.500976 0.000000 0.000000\n2.923727 10.333464 0.000000\n2.535760 3.523588 14.359132\nTi N O\n34 12 48\ndirect\n0.384667 0.925666 0.582084 Ti\n0.215840 0.250140 0.556146 Ti\n0.055101 0.930319 0.412472 Ti\n0.174061 0.569104 0.472789 Ti\n0.490561 0.442909 0.357571 Ti\n0.615333 0.074334 0.417916 Ti\n0.825939 0.430896 0.527211 Ti\n0.784160 0.749860 0.443854 Ti\n0.552938 0.249482 0.223607 Ti\n0.502066 0.577449 0.144476 Ti\n0.389223 0.922528 0.085649 Ti\n0.828812 0.577750 0.305960 Ti\n0.885250 0.250519 0.389331 Ti\n0.164280 0.426028 0.192726 Ti\n0.112971 0.749606 0.108826 Ti\n0.712321 0.922112 0.249208 Ti\n0.286299 0.057530 0.254243 Ti\n0.172967 0.570895 0.973525 Ti\n0.447062 0.750518 0.776393 Ti\n0.222475 0.248777 0.057836 Ti\n0.051830 0.929570 0.913940 Ti\n0.497934 0.422551 0.855524 Ti\n0.610777 0.077472 0.914351 Ti\n0.827033 0.429105 0.026475 Ti\n0.777525 0.751223 0.942164 Ti\n0.509439 0.557091 0.642429 Ti\n0.948170 0.070430 0.086060 Ti\n0.887029 0.250394 0.891174 Ti\n0.171188 0.422250 0.694040 Ti\n0.114750 0.749481 0.610669 Ti\n0.287679 0.077888 0.750792 Ti\n0.713701 0.942470 0.745757 Ti\n0.835720 0.573972 0.807274 Ti\n0.944899 0.069681 0.587528 Ti\n0.019720 0.749626 0.491140 N\n0.647905 0.250538 0.342318 N\n0.350304 0.749865 0.146360 N\n0.980280 0.250374 0.508860 N\n0.706760 0.750388 0.324700 N\n0.315617 0.249269 0.176114 N\n0.020660 0.750216 0.989131 N\n0.649696 0.250135 0.853640 N\n0.979340 0.249784 0.010869 N\n0.352095 0.749462 0.657682 N\n0.684383 0.750731 0.823886 N\n0.293240 0.249612 0.675300 N\n0.587768 0.881970 0.496275 O\n0.289495 0.562813 0.584241 O\n0.169229 0.931942 0.521047 O\n0.506024 0.949787 0.180353 O\n0.325934 0.377482 0.461223 O\n0.341343 0.609133 0.376529 O\n0.246672 0.890666 0.329217 O\n0.639665 0.550657 0.246667 O\n0.412232 0.118030 0.503725 O\n0.957204 0.565886 0.416755 O\n0.674066 0.622518 0.538777 O\n0.657077 0.379548 0.125483 O\n0.590941 0.879542 0.997626 O\n0.831208 0.937152 0.356298 O\n0.376530 0.437315 0.249604 O\n0.500856 0.062918 0.312145 O\n0.830771 0.068058 0.478953 O\n0.995507 0.380282 0.294522 O\n0.919838 0.881960 0.161896 O\n0.288275 0.562656 0.083793 O\n0.710505 0.437187 0.415759 O\n0.076558 0.122245 0.337256 O\n0.164525 0.936437 0.021555 O\n0.007866 0.618788 0.205538 O\n0.623470 0.562685 0.750396 O\n0.499144 0.937082 0.687855 O\n0.041815 0.434441 0.083726 O\n0.409059 0.120458 0.002374 O\n0.342923 0.620452 0.874517 O\n0.251292 0.879591 0.828543 O\n0.167026 0.062638 0.145381 O\n0.323842 0.382164 0.960531 O\n0.958185 0.565559 0.916274 O\n0.676158 0.617836 0.039469 O\n0.832974 0.937362 0.854619 O\n0.360335 0.449343 0.753333 O\n0.493976 0.050213 0.819647 O\n0.658657 0.390867 0.623471 O\n0.748708 0.120409 0.171457 O\n0.711725 0.437344 0.916207 O\n0.080162 0.118040 0.838104 O\n0.923442 0.877755 0.662744 O\n0.004493 0.619718 0.705478 O\n0.835475 0.063563 0.978445 O\n0.992134 0.381212 0.794462 O\n0.042796 0.434114 0.583245 O\n0.168792 0.062848 0.643702 O\n0.753328 0.109334 0.670783 O\n",
            "nsites": 94,
            "nelements": 3,
            "elements": [
                "Ti",
                "N",
                "O"
            ],
            "chemical_system": "N-O-Ti",
            "density": 3.824683826105682,
            "density_atomic": 0.08445705994183807,
            "volume": 1112.9916204131869,
            "volume_molar": 7.13041723705181,
            "formula_full": "Ti34 N12 O48",
            "formula_reduced": "Ti17(NO4)6",
            "formula_anonymous": "A6B17C24",
            "energy": -893.08025874,
            "energy_per_atom": -9.500853816382978,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -855.7722587399999,
            "band_gap": 0.1071999999999997,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0028505,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:37:01.880000Z",
            "spacegroup": 2
        },
        {
            "id": "mp-778984",
            "created_at": "2022-09-04T14:40:53.170631Z",
            "structure_string": "Ti34 N12 O48\n1.0\n10.399984 0.000000 0.000000\n-0.989609 10.665757 0.000000\n-1.407747 -3.559043 10.033031\nTi N O\n34 12 48\ndirect\n0.646679 0.570029 0.071707 Ti\n0.459655 0.644768 0.571184 Ti\n0.454941 0.515949 0.250984 Ti\n0.145065 0.571932 0.073217 Ti\n0.540345 0.355232 0.428816 Ti\n0.958712 0.519967 0.250849 Ti\n0.545059 0.484051 0.749016 Ti\n0.789857 0.305424 0.554813 Ti\n0.968427 0.649475 0.576989 Ti\n0.480627 0.235239 0.070168 Ti\n0.031573 0.350525 0.423011 Ti\n0.353321 0.429971 0.928293 Ti\n0.976314 0.234031 0.076781 Ti\n0.041288 0.480033 0.749151 Ti\n0.292492 0.311988 0.570756 Ti\n0.287622 0.183541 0.248881 Ti\n0.813735 0.909798 0.077415 Ti\n0.687711 0.101545 0.943369 Ti\n0.854935 0.428068 0.926783 Ti\n0.371112 0.022385 0.425597 Ti\n0.312289 0.898455 0.056631 Ti\n0.628888 0.977615 0.574403 Ti\n0.376874 0.149782 0.749796 Ti\n0.623126 0.850218 0.250204 Ti\n0.707508 0.688012 0.429244 Ti\n0.186265 0.090202 0.922585 Ti\n0.712378 0.816459 0.751119 Ti\n0.871604 0.024835 0.422948 Ti\n0.878194 0.146814 0.749932 Ti\n0.128396 0.975165 0.577052 Ti\n0.121806 0.853186 0.250068 Ti\n0.519373 0.764761 0.929832 Ti\n0.210143 0.694576 0.445187 Ti\n0.023686 0.765969 0.923219 Ti\n0.600816 0.659625 0.250204 N\n0.101051 0.660225 0.249264 N\n0.429742 0.327035 0.249730 N\n0.399184 0.340375 0.749796 N\n0.947980 0.337264 0.250419 N\n0.768635 0.979189 0.250335 N\n0.898949 0.339775 0.750736 N\n0.735621 0.007263 0.750626 N\n0.264379 0.992737 0.249374 N\n0.231365 0.020811 0.749665 N\n0.570258 0.672965 0.750270 N\n0.052020 0.662736 0.749581 N\n0.809590 0.523880 0.118843 O\n0.353511 0.609076 0.377109 O\n0.520776 0.418155 0.064090 O\n0.309408 0.522777 0.117494 O\n0.584118 0.540746 0.434545 O\n0.415882 0.459254 0.565455 O\n0.851335 0.608562 0.379308 O\n0.684490 0.282237 0.390297 O\n0.690592 0.477223 0.882506 O\n0.646489 0.390924 0.622891 O\n0.479224 0.581845 0.935910 O\n0.081702 0.544345 0.438161 O\n0.019348 0.419019 0.063274 O\n0.637836 0.189287 0.109273 O\n0.813387 0.249732 0.936746 O\n0.751307 0.125535 0.564198 O\n0.415706 0.207341 0.435074 O\n0.352644 0.082960 0.062316 O\n0.918298 0.455655 0.561839 O\n0.143470 0.192545 0.120742 O\n0.190410 0.476120 0.881157 O\n0.980652 0.580981 0.936726 O\n0.186427 0.276802 0.382626 O\n0.148665 0.391438 0.620692 O\n0.522066 0.141827 0.877318 O\n0.252146 0.125245 0.562115 O\n0.312508 0.250483 0.935009 O\n0.479889 0.054846 0.618002 O\n0.747854 0.874755 0.437885 O\n0.687492 0.749517 0.064991 O\n0.520111 0.945154 0.381998 O\n0.477934 0.858173 0.122682 O\n0.861436 0.076174 0.050987 O\n0.927152 0.208424 0.449678 O\n0.647356 0.917040 0.937684 O\n0.248693 0.874465 0.435802 O\n0.021159 0.947151 0.379771 O\n0.024463 0.145041 0.880849 O\n0.813573 0.723198 0.617374 O\n0.584294 0.792659 0.564926 O\n0.975537 0.854959 0.119151 O\n0.186613 0.750268 0.063254 O\n0.978841 0.052849 0.620229 O\n0.138564 0.923826 0.949013 O\n0.315510 0.717763 0.609703 O\n0.362164 0.810713 0.890727 O\n0.072848 0.791576 0.550322 O\n0.856530 0.807455 0.879258 O\n",
            "nsites": 94,
            "nelements": 3,
            "elements": [
                "Ti",
                "N",
                "O"
            ],
            "chemical_system": "N-O-Ti",
            "density": 3.8249954577692837,
            "density_atomic": 0.08446394142414855,
            "volume": 1112.9009422845268,
            "volume_molar": 7.129836304653251,
            "formula_full": "Ti34 N12 O48",
            "formula_reduced": "Ti17(NO4)6",
            "formula_anonymous": "A6B17C24",
            "energy": -893.08014358,
            "energy_per_atom": -9.500852591276596,
            "energy_above_hull": null,
            "is_stable": null,
            "decomposes_to": null,
            "formation_energy": null,
            "formation_energy_per_atom": null,
            "energy_uncorrected": -855.7721435799999,
            "band_gap": 0.0859999999999994,
            "is_gap_direct": false,
            "is_magnetic": false,
            "total_magnetization": 0.0001427,
            "is_theoretical": true,
            "updated_at": "2021-11-28T01:34:58.399000Z",
            "spacegroup": 2
        }
    ]
}