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=is_theoretical&page=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12147",
"results": [
{
"id": "mp-1235376",
"created_at": "2022-09-04T14:48:19.588666Z",
"structure_string": "Li1 La2 Fe2 Te2 O12\n1.0\n-2.605944 -4.533138 0.000111\n-5.197161 -0.008519 -0.007304\n-0.015792 0.010911 -10.810146\nLi La Fe Te O\n1 2 2 2 12\ndirect\n0.000701 0.999136 0.250003 Li\n0.001816 0.998374 0.510835 La\n0.001686 0.998751 0.989149 La\n0.333689 0.331881 0.750032 Fe\n0.669914 0.663605 0.250016 Fe\n0.667305 0.666055 0.749962 Te\n0.332730 0.332468 0.250023 Te\n0.996913 0.379699 0.648177 O\n0.626707 0.998938 0.649104 O\n0.380069 0.624823 0.648185 O\n0.647407 0.024750 0.147884 O\n0.318425 0.649937 0.146679 O\n0.028059 0.323544 0.147080 O\n0.029609 0.648260 0.352779 O\n0.320561 0.029001 0.353832 O\n0.647149 0.326977 0.351676 O\n0.378128 0.996985 0.851287 O\n0.622799 0.379737 0.852236 O\n0.996332 0.627076 0.851061 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Li",
"La",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-La-Li-O-Te",
"density": 5.505763697186098,
"density_atomic": 0.0746736906255196,
"volume": 254.44035028726415,
"volume_molar": 8.064608444492691,
"formula_full": "Li1 La2 Fe2 Te2 O12",
"formula_reduced": "LiLa2Fe2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -138.26382175,
"energy_per_atom": -7.27704325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.50782175,
"band_gap": 0.7869000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.008637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.468000Z",
"spacegroup": 149
},
{
"id": "mp-762700",
"created_at": "2022-09-04T14:48:16.127094Z",
"structure_string": "Li2 Ti2 Fe3 O10\n1.0\n5.119132 0.000000 0.000000\n1.145558 5.088524 0.000000\n1.837608 1.567386 7.425597\nLi Ti Fe O\n2 2 3 10\ndirect\n0.541196 0.782124 0.394196 Li\n0.458804 0.217876 0.605804 Li\n0.010274 0.871537 0.682323 Ti\n0.989726 0.128463 0.317677 Ti\n0.500000 0.000000 0.000000 Fe\n0.968272 0.311105 0.892470 Fe\n0.031728 0.688895 0.107530 Fe\n0.217776 0.960767 0.857977 O\n0.773998 0.931463 0.513565 O\n0.784000 0.678847 0.935942 O\n0.285371 0.814011 0.210976 O\n0.175959 0.525437 0.680627 O\n0.824041 0.474563 0.319373 O\n0.714629 0.185989 0.789024 O\n0.216000 0.321153 0.064058 O\n0.226002 0.068537 0.486435 O\n0.782224 0.039233 0.142023 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.7527970776693103,
"density_atomic": 0.0878879612726376,
"volume": 193.42808450481894,
"volume_molar": 6.852065598971732,
"formula_full": "Li2 Ti2 Fe3 O10",
"formula_reduced": "Li2Ti2Fe3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -134.35217566,
"energy_per_atom": -7.903069156470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.71417566,
"band_gap": 0.2025000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.001518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:07.939000Z",
"spacegroup": 2
},
{
"id": "mp-1520689",
"created_at": "2022-09-04T14:48:16.240854Z",
"structure_string": "Ba1 Sr1 Ti4 O12\n1.0\n5.575787 0.000000 -0.000000\n0.000000 5.575787 0.000000\n0.000000 0.000000 7.879649\nBa Sr Ti O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.748006 Ti\n-0.000000 0.500000 0.251994 Ti\n0.500000 -0.000000 0.748006 Ti\n0.500000 0.000000 0.251994 Ti\n0.247252 0.247252 0.745219 O\n0.247252 0.247252 0.254781 O\n0.752748 0.752748 0.745219 O\n0.752748 0.752748 0.254781 O\n0.752748 0.247252 0.745219 O\n0.752748 0.247252 0.254781 O\n0.247252 0.752748 0.745219 O\n0.247252 0.752748 0.254781 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.124056898780956,
"density_atomic": 0.07347731583901981,
"volume": 244.97356489499276,
"volume_molar": 8.195918279314672,
"formula_full": "Ba1 Sr1 Ti4 O12",
"formula_reduced": "BaSrTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -148.01656803,
"energy_per_atom": -8.223142668333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.77256803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.618000Z",
"spacegroup": 123
},
{
"id": "mp-1075418",
"created_at": "2022-09-04T14:48:15.925861Z",
"structure_string": "Mg10 Si12\n1.0\n5.055655 0.000000 0.000000\n1.087441 5.874192 0.000000\n1.775823 1.938128 13.799266\nMg Si\n10 12\ndirect\n0.664794 0.929661 0.843780 Mg\n0.747647 0.609284 0.471818 Mg\n0.245033 0.830831 0.356565 Mg\n0.982561 0.209771 0.642122 Mg\n0.088487 0.099968 0.935171 Mg\n0.044191 0.983430 0.149355 Mg\n0.339439 0.306980 0.424027 Mg\n0.169601 0.709897 0.585893 Mg\n0.499974 0.447478 0.899075 Mg\n0.962576 0.526256 0.066801 Mg\n0.441074 0.717544 0.039680 Si\n0.564623 0.087871 0.046878 Si\n0.538161 0.017242 0.597805 Si\n0.872731 0.110345 0.465421 Si\n0.479523 0.153100 0.224005 Si\n0.001211 0.504156 0.805001 Si\n0.419474 0.300544 0.717947 Si\n0.801342 0.661785 0.271380 Si\n0.386203 0.563409 0.209551 Si\n0.661860 0.627211 0.683786 Si\n0.204416 0.847104 0.776938 Si\n0.881681 0.252402 0.290511 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3504577072889092,
"density_atomic": 0.053683537624288916,
"volume": 409.80905829958164,
"volume_molar": 11.217853790014214,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -77.89273438,
"energy_per_atom": -3.540578835454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.74473438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.344000Z",
"spacegroup": 1
},
{
"id": "mp-743972",
"created_at": "2022-09-04T14:48:19.525717Z",
"structure_string": "K2 Na1 Nb2 Fe7 Si8 H4 O31\n1.0\n5.505184 0.000000 0.000000\n-0.989266 11.803127 0.000000\n-2.649842 -4.937908 10.725574\nK Na Nb Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.627399 0.491109 0.757732 K\n0.372601 0.508891 0.242268 K\n0.000000 0.500000 0.500000 Na\n0.569964 0.683610 0.582757 Nb\n0.430036 0.316390 0.417243 Nb\n0.500000 0.000000 0.000000 Fe\n0.916634 0.981262 0.848363 Fe\n0.083366 0.018738 0.151637 Fe\n0.356822 0.977379 0.704750 Fe\n0.643178 0.022621 0.295250 Fe\n0.774852 0.984598 0.568243 Fe\n0.225148 0.015402 0.431757 Fe\n0.679817 0.241050 0.947468 Si\n0.320183 0.758950 0.052532 Si\n0.120612 0.236452 0.821764 Si\n0.879388 0.763548 0.178236 Si\n0.992000 0.256893 0.566772 Si\n0.008000 0.743107 0.433228 Si\n0.823977 0.265919 0.220158 Si\n0.176023 0.734081 0.779842 Si\n0.240658 0.185768 0.078002 H\n0.759342 0.814232 0.921998 H\n0.539078 0.178499 0.652995 H\n0.460922 0.821501 0.347005 H\n0.355032 0.122530 0.335540 O\n0.644968 0.877470 0.664460 O\n0.770254 0.115127 0.178333 O\n0.229746 0.884873 0.821667 O\n0.196120 0.095413 0.035344 O\n0.803880 0.904587 0.964656 O\n0.621818 0.090104 0.888838 O\n0.378182 0.909896 0.111162 O\n0.066115 0.084432 0.757142 O\n0.933885 0.915568 0.242858 O\n0.486230 0.088456 0.613413 O\n0.513770 0.911544 0.386587 O\n0.924382 0.106085 0.483020 O\n0.075618 0.893915 0.516980 O\n0.637252 0.332820 0.303426 O\n0.362748 0.667180 0.696574 O\n0.116378 0.330609 0.296371 O\n0.883622 0.669391 0.703629 O\n0.763096 0.304344 0.099658 O\n0.236904 0.695656 0.900342 O\n0.918926 0.292081 0.904813 O\n0.081074 0.707919 0.095187 O\n0.420138 0.294513 0.906650 O\n0.579862 0.705487 0.093350 O\n0.081050 0.294753 0.718763 O\n0.918950 0.705247 0.281237 O\n0.231130 0.323346 0.540420 O\n0.768870 0.676654 0.459580 O\n0.754254 0.325279 0.546048 O\n0.245746 0.674721 0.453952 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 55,
"nelements": 7,
"elements": [
"K",
"Na",
"Nb",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Fe-H-K-Na-Nb-O-Si",
"density": 3.341927044775775,
"density_atomic": 0.07891748325950725,
"volume": 696.9304864822094,
"volume_molar": 7.630933617329349,
"formula_full": "K2 Na1 Nb2 Fe7 Si8 H4 O31",
"formula_reduced": "K2NaNb2Fe7Si8H4O31",
"formula_anonymous": "AB2C2D4E7F8G31",
"energy": -431.88874126,
"energy_per_atom": -7.852522568363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.79974126,
"band_gap": 0.1119000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9999623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.478000Z",
"spacegroup": 2
},
{
"id": "mp-1044287",
"created_at": "2022-09-04T14:48:15.939093Z",
"structure_string": "Ca4 Co12 O28\n1.0\n5.274128 0.000000 0.000000\n0.000000 10.278473 0.000000\n0.000000 0.000000 10.785861\nCa Co O\n4 12 28\ndirect\n0.677946 0.750000 0.929194 Ca\n0.177946 0.250000 0.570806 Ca\n0.322054 0.250000 0.070806 Ca\n0.822054 0.750000 0.429194 Ca\n0.303605 0.022143 0.302746 Co\n0.803605 0.977857 0.197254 Co\n0.696395 0.522143 0.697254 Co\n0.196395 0.477857 0.802746 Co\n0.309006 0.750000 0.219398 Co\n0.809006 0.250000 0.280602 Co\n0.690994 0.250000 0.780602 Co\n0.190994 0.750000 0.719398 Co\n0.803605 0.522143 0.197254 Co\n0.303605 0.477857 0.302746 Co\n0.196395 0.022143 0.802746 Co\n0.696395 0.977857 0.697254 Co\n0.933750 0.117331 0.721857 O\n0.433750 0.882669 0.778143 O\n0.066250 0.617331 0.278143 O\n0.566250 0.382669 0.221857 O\n0.066250 0.882669 0.278143 O\n0.566250 0.117331 0.221857 O\n0.933750 0.382669 0.721857 O\n0.433750 0.617331 0.778143 O\n0.455296 0.116623 0.716811 O\n0.955296 0.883377 0.783189 O\n0.544704 0.616623 0.283189 O\n0.044704 0.383377 0.216811 O\n0.544704 0.883377 0.283189 O\n0.044704 0.116623 0.216811 O\n0.455296 0.383377 0.716811 O\n0.955296 0.616623 0.783189 O\n0.174312 0.750000 0.564542 O\n0.674312 0.250000 0.935458 O\n0.825688 0.250000 0.435457 O\n0.325688 0.750000 0.064543 O\n0.212849 0.426442 0.948438 O\n0.712849 0.573558 0.551562 O\n0.787151 0.926442 0.051562 O\n0.287151 0.073558 0.448438 O\n0.787151 0.573558 0.051562 O\n0.287151 0.426442 0.448438 O\n0.212849 0.073558 0.948438 O\n0.712849 0.926442 0.551562 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 3.7359730353490184,
"density_atomic": 0.07525209451787164,
"volume": 584.7013333236914,
"volume_molar": 8.002622117806702,
"formula_full": "Ca4 Co12 O28",
"formula_reduced": "CaCo3O7",
"formula_anonymous": "AB3C7",
"energy": -292.29587405,
"energy_per_atom": -6.6430880465909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.40387405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.803000Z",
"spacegroup": 62
},
{
"id": "mp-1179615",
"created_at": "2022-09-04T14:48:15.940041Z",
"structure_string": "W17 O47\n1.0\n3.851567 0.000000 0.000000\n-0.421741 13.273318 0.000000\n-1.368199 -4.889088 20.141755\nW O\n17 47\ndirect\n0.025736 0.233595 0.683359 W\n0.969928 0.003839 0.344601 W\n0.762645 0.115387 0.998540 W\n0.041130 0.987593 0.634244 W\n0.896265 0.924522 0.178985 W\n0.981420 0.780153 0.462869 W\n0.022818 0.720075 0.613016 W\n0.921481 0.745675 0.308937 W\n0.227983 0.904225 0.958084 W\n0.176697 0.417405 0.890252 W\n0.038933 0.222363 0.529112 W\n0.961039 0.162964 0.199353 W\n0.131239 0.172847 0.825104 W\n0.059881 0.827933 0.767949 W\n0.838314 0.657404 0.134427 W\n0.989241 0.503918 0.502067 W\n0.975014 0.293432 0.382178 W\n0.995006 0.156046 0.409992 O\n0.849287 0.785567 0.109734 O\n0.835955 0.226779 0.071140 O\n0.116685 0.465429 0.263664 O\n0.554729 0.245200 0.688845 O\n0.926464 0.869113 0.268976 O\n0.731711 0.957100 0.973973 O\n0.566300 0.855644 0.772218 O\n0.097035 0.849487 0.860374 O\n0.992950 0.258971 0.287349 O\n0.245479 0.078559 0.968104 O\n0.084083 0.101818 0.720060 O\n0.997912 0.662933 0.509906 O\n0.470296 0.007845 0.348268 O\n0.421455 0.750843 0.308876 O\n0.058283 0.316577 0.615120 O\n0.164180 0.281486 0.911416 O\n0.042665 0.873270 0.685727 O\n0.915569 0.027413 0.123633 O\n0.801500 0.546549 0.071039 O\n0.990290 0.342825 0.488944 O\n0.875812 0.645728 0.228937 O\n0.031635 0.696301 0.721302 O\n0.935097 0.672555 0.375502 O\n0.518891 0.199581 0.518820 O\n0.117368 0.290449 0.785986 O\n0.346227 0.666729 0.147841 O\n0.124547 0.770960 0.979480 O\n0.859163 0.704082 0.964387 O\n0.455314 0.162742 0.194338 O\n0.821096 0.439065 0.237911 O\n0.157322 0.519015 0.826283 O\n0.011047 0.852394 0.562131 O\n0.954783 0.265133 0.138007 O\n0.629814 0.134767 0.832086 O\n0.967390 0.874305 0.393857 O\n0.402298 0.915767 0.181631 O\n0.540606 0.987159 0.632150 O\n0.034702 0.120123 0.595247 O\n0.028276 0.566013 0.597702 O\n0.058416 0.486549 0.762785 O\n0.667854 0.409400 0.874232 O\n0.943497 0.436230 0.398565 O\n0.481743 0.787453 0.464027 O\n0.488330 0.502186 0.495945 O\n0.951588 0.055173 0.255252 O\n0.219587 0.507355 0.965161 O\n",
"nsites": 64,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.252573972027838,
"density_atomic": 0.06215351702027927,
"volume": 1029.708423082772,
"volume_molar": 9.68913916494076,
"formula_full": "W17 O47",
"formula_reduced": "W17O47",
"formula_anonymous": "A17B47",
"energy": -535.36257469,
"energy_per_atom": -8.36504022953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.34957469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9963057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.823000Z",
"spacegroup": 1
},
{
"id": "mp-1184966",
"created_at": "2022-09-04T14:48:15.942075Z",
"structure_string": "Li2 Cd1 Pt1\n1.0\n0.000000 3.111789 3.111789\n3.111789 0.000000 3.111789\n3.111789 3.111789 0.000000\nLi Cd Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cd",
"Pt"
],
"chemical_system": "Cd-Li-Pt",
"density": 8.855303906304076,
"density_atomic": 0.06637424161003429,
"volume": 60.26434205457332,
"volume_molar": 9.073008766535704,
"formula_full": "Li2 Cd1 Pt1",
"formula_reduced": "Li2CdPt",
"formula_anonymous": "ABC2",
"energy": -12.62592119,
"energy_per_atom": -3.1564802975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.62592119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.106000Z",
"spacegroup": 225
},
{
"id": "mp-1182767",
"created_at": "2022-09-04T14:48:15.944975Z",
"structure_string": "Ba2 U22 Ge4 O76\n1.0\n5.145261 -8.911854 0.000000\n5.145261 8.911854 0.000000\n0.000000 0.000000 17.414263\nBa U Ge O\n2 22 4 76\ndirect\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.666667 0.333333 0.101647 U\n0.333333 0.666667 0.601647 U\n0.333333 0.666667 0.898353 U\n0.666667 0.333333 0.398353 U\n0.338766 0.357777 0.059262 U\n0.019011 0.661234 0.059262 U\n0.642223 0.980989 0.059262 U\n0.661234 0.019011 0.559262 U\n0.357777 0.338766 0.559262 U\n0.980989 0.642223 0.559262 U\n0.661234 0.642223 0.940738 U\n0.980989 0.338766 0.940738 U\n0.357777 0.019011 0.940738 U\n0.338766 0.980989 0.440738 U\n0.642223 0.661234 0.440738 U\n0.019011 0.357777 0.440738 U\n0.273002 0.136501 0.250000 U\n0.863499 0.726998 0.250000 U\n0.863499 0.136501 0.250000 U\n0.726998 0.863499 0.750000 U\n0.136501 0.273002 0.750000 U\n0.136501 0.863499 0.750000 U\n0.000000 0.000000 0.099744 Ge\n0.000000 0.000000 0.599744 Ge\n0.000000 0.000000 0.900256 Ge\n0.000000 0.000000 0.400256 Ge\n0.981196 0.825970 0.127679 O\n0.844774 0.018804 0.127679 O\n0.174030 0.155226 0.127679 O\n0.018804 0.844774 0.627679 O\n0.825970 0.981196 0.627679 O\n0.155226 0.174030 0.627679 O\n0.018804 0.174030 0.872321 O\n0.155226 0.981196 0.872321 O\n0.825970 0.844774 0.872321 O\n0.981196 0.155226 0.372321 O\n0.174030 0.018804 0.372321 O\n0.844774 0.825970 0.372321 O\n0.354188 0.494642 0.130803 O\n0.140454 0.645812 0.130803 O\n0.505358 0.859546 0.130803 O\n0.645812 0.140454 0.630803 O\n0.494642 0.354188 0.630803 O\n0.859546 0.505358 0.630803 O\n0.645812 0.505358 0.869197 O\n0.859546 0.354188 0.869197 O\n0.494642 0.140454 0.869197 O\n0.354188 0.859546 0.369197 O\n0.505358 0.645812 0.369197 O\n0.140454 0.494642 0.369197 O\n0.469769 0.286314 0.155460 O\n0.816545 0.530231 0.155460 O\n0.713686 0.183455 0.155460 O\n0.530231 0.816545 0.655460 O\n0.286314 0.469769 0.655460 O\n0.183455 0.713686 0.655460 O\n0.530231 0.713686 0.844540 O\n0.183455 0.469769 0.844540 O\n0.286314 0.816545 0.844540 O\n0.469769 0.183455 0.344540 O\n0.713686 0.530231 0.344540 O\n0.816545 0.286314 0.344540 O\n0.542234 0.134982 0.033966 O\n0.592749 0.457766 0.033966 O\n0.865018 0.407251 0.033966 O\n0.457766 0.592749 0.533966 O\n0.134982 0.542234 0.533966 O\n0.407251 0.865018 0.533966 O\n0.457766 0.865018 0.966034 O\n0.407251 0.542234 0.966034 O\n0.134982 0.592749 0.966034 O\n0.542234 0.407251 0.466034 O\n0.865018 0.457766 0.466034 O\n0.592749 0.134982 0.466034 O\n0.323672 0.221027 0.983346 O\n0.897355 0.676328 0.983346 O\n0.778973 0.102645 0.983346 O\n0.676328 0.897355 0.483346 O\n0.221027 0.323672 0.483346 O\n0.102645 0.778973 0.483346 O\n0.676328 0.778973 0.016654 O\n0.102645 0.323672 0.016654 O\n0.221027 0.897355 0.016654 O\n0.323672 0.102645 0.516654 O\n0.778973 0.676328 0.516654 O\n0.897355 0.221027 0.516654 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.285092 0.975565 0.218179 O\n0.690473 0.714908 0.218179 O\n0.024435 0.309527 0.218179 O\n0.714908 0.690473 0.718179 O\n0.975565 0.285092 0.718179 O\n0.309527 0.024435 0.718179 O\n0.714908 0.024435 0.781821 O\n0.309527 0.285092 0.781821 O\n0.975565 0.690473 0.781821 O\n0.285092 0.309527 0.281821 O\n0.024435 0.714908 0.281821 O\n0.690473 0.975565 0.281821 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Ba",
"U",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O-U",
"density": 7.296923455237367,
"density_atomic": 0.06512125652067348,
"volume": 1597.0207817931773,
"volume_molar": 9.247580715965153,
"formula_full": "Ba2 U22 Ge4 O76",
"formula_reduced": "BaU11(GeO19)2",
"formula_anonymous": "AB2C11D38",
"energy": -1000.63774329,
"energy_per_atom": -9.621516762403846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.42574329,
"band_gap": 1.6020999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1972046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.865000Z",
"spacegroup": 163
},
{
"id": "mp-1216538",
"created_at": "2022-09-04T14:48:15.946277Z",
"structure_string": "U1 Nb1\n1.0\n1.631836 -2.471834 0.000000\n1.631836 2.471834 0.000000\n0.000000 0.000000 4.844542\nU Nb\n1 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"U",
"Nb"
],
"chemical_system": "Nb-U",
"density": 14.060917057364184,
"density_atomic": 0.05117424724537211,
"volume": 39.08215768002074,
"volume_molar": 11.76791273768,
"formula_full": "U1 Nb1",
"formula_reduced": "UNb",
"formula_anonymous": "AB",
"energy": -20.98435785,
"energy_per_atom": -10.492178925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.98435785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0454561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.902000Z",
"spacegroup": 65
},
{
"id": "mp-1236132",
"created_at": "2022-09-04T14:48:15.943192Z",
"structure_string": "Li1 Ti1 Fe5 O8\n1.0\n-4.377439 -0.000156 -4.375534\n4.436599 -4.422025 -0.059307\n-4.381913 -4.367540 0.004320\nLi Ti Fe O\n1 1 5 8\ndirect\n0.754767 0.381339 0.371782 Li\n0.479418 0.969534 0.510894 Ti\n0.239834 0.110134 0.130692 Fe\n0.765754 0.898998 0.867544 Fe\n0.484533 0.513686 0.507499 Fe\n0.021602 0.513762 0.970413 Fe\n0.021522 0.513608 0.507596 Fe\n0.975695 0.715577 0.264228 O\n0.947427 0.225990 0.275273 O\n0.503549 0.226700 0.719407 O\n0.503247 0.225934 0.275323 O\n0.013561 0.270041 0.742838 O\n0.025748 0.770139 0.737882 O\n0.506750 0.769293 0.255813 O\n0.506593 0.770267 0.737814 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.49224627249393,
"density_atomic": 0.08782885781936908,
"volume": 170.78669098543165,
"volume_molar": 6.856676620325949,
"formula_full": "Li1 Ti1 Fe5 O8",
"formula_reduced": "LiTiFe5O8",
"formula_anonymous": "ABC5D8",
"energy": -117.48402459,
"energy_per_atom": -7.8322683060000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.70802459,
"band_gap": 0.5725000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.312000Z",
"spacegroup": 160
},
{
"id": "mp-850920",
"created_at": "2022-09-04T14:48:15.953381Z",
"structure_string": "Li2 Mn8 B8 O24\n1.0\n6.176430 0.000000 0.000000\n-0.840368 7.726559 0.000000\n-0.060641 -0.212489 10.360331\nLi Mn B O\n2 8 8 24\ndirect\n0.368284 0.691090 0.793383 Li\n0.631716 0.308910 0.206617 Li\n0.544949 0.814709 0.531458 Mn\n0.922391 0.674226 0.700081 Mn\n0.077609 0.325774 0.299919 Mn\n0.561665 0.814240 0.056351 Mn\n0.455051 0.185291 0.468542 Mn\n0.958871 0.697600 0.209658 Mn\n0.041129 0.302400 0.790342 Mn\n0.438335 0.185760 0.943649 Mn\n0.254627 0.484919 0.555563 B\n0.747337 0.005338 0.294758 B\n0.245605 0.503260 0.035770 B\n0.718123 0.987201 0.787267 B\n0.252663 0.994662 0.705242 B\n0.745373 0.515081 0.444437 B\n0.281877 0.012799 0.212733 B\n0.754395 0.496740 0.964230 B\n0.340911 0.985096 0.580661 O\n0.159541 0.884205 0.273694 O\n0.656095 0.825685 0.727639 O\n0.188493 0.504294 0.682983 O\n0.364428 0.989764 0.088911 O\n0.340012 0.622031 0.485620 O\n0.162116 0.855314 0.766667 O\n0.211717 0.322534 0.492917 O\n0.714004 0.841087 0.230968 O\n0.156301 0.523339 0.157853 O\n0.788283 0.677466 0.507083 O\n0.357834 0.637182 0.972590 O\n0.659988 0.377969 0.514380 O\n0.209077 0.339075 0.974580 O\n0.811507 0.495706 0.317017 O\n0.343905 0.174315 0.272361 O\n0.790923 0.660925 0.025420 O\n0.840459 0.115795 0.726306 O\n0.642166 0.362818 0.027410 O\n0.659089 0.014904 0.419339 O\n0.843699 0.476661 0.842147 O\n0.285996 0.158913 0.769032 O\n0.837884 0.144686 0.233333 O\n0.635572 0.010236 0.911089 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1028298650530104,
"density_atomic": 0.08494777549855208,
"volume": 494.4214224975895,
"volume_molar": 7.089227145333131,
"formula_full": "Li2 Mn8 B8 O24",
"formula_reduced": "LiMn4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -349.31795262,
"energy_per_atom": -8.317094110000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.48595262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0006011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.290000Z",
"spacegroup": 2
}
]
}