HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=9",
"results": [
{
"id": "mp-677151",
"created_at": "2022-09-04T14:42:45.980588Z",
"structure_string": "Yb4 Ti4 Cd4 Sb4 O28\n1.0\n7.301351 0.000000 0.000000\n0.000000 7.301351 0.000000\n0.000000 0.000000 10.336406\nYb Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.745486 0.000000 Yb\n0.745486 0.000000 0.750000 Yb\n0.000000 0.254514 0.500000 Yb\n0.254514 0.000000 0.250000 Yb\n0.765475 0.000000 0.250000 Ti\n0.000000 0.765475 0.500000 Ti\n0.000000 0.234525 0.000000 Ti\n0.234525 0.000000 0.750000 Ti\n0.500000 0.249510 0.500000 Cd\n0.500000 0.750490 0.000000 Cd\n0.750490 0.500000 0.750000 Cd\n0.249510 0.500000 0.250000 Cd\n0.246486 0.500000 0.750000 Sb\n0.500000 0.753514 0.500000 Sb\n0.500000 0.246486 0.000000 Sb\n0.753514 0.500000 0.250000 Sb\n0.255872 0.744128 0.125000 O\n0.551328 0.954240 0.371450 O\n0.754957 0.755445 0.571577 O\n0.744128 0.255872 0.625000 O\n0.755445 0.754957 0.178423 O\n0.949581 0.949581 0.375000 O\n0.050419 0.050419 0.875000 O\n0.050419 0.949581 0.625000 O\n0.045760 0.448672 0.878550 O\n0.245043 0.244555 0.071577 O\n0.245043 0.755445 0.428423 O\n0.244555 0.754957 0.821577 O\n0.244555 0.245043 0.678423 O\n0.448672 0.045760 0.871450 O\n0.448672 0.954240 0.628550 O\n0.452129 0.452129 0.875000 O\n0.547871 0.547871 0.375000 O\n0.551328 0.045760 0.128550 O\n0.547871 0.452129 0.125000 O\n0.755445 0.245043 0.321577 O\n0.754957 0.244555 0.928423 O\n0.949581 0.050419 0.125000 O\n0.954240 0.551328 0.378550 O\n0.954240 0.448672 0.121450 O\n0.045760 0.551328 0.621450 O\n0.255872 0.255872 0.375000 O\n0.452129 0.547871 0.625000 O\n0.744128 0.744128 0.875000 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Yb",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-O-Sb-Ti-Yb",
"density": 6.83553730677337,
"density_atomic": 0.07985032041760833,
"volume": 551.0309760798062,
"volume_molar": 7.541786593347242,
"formula_full": "Yb4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "YbTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -307.54631409,
"energy_per_atom": -6.98968895659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.31031409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.150000Z",
"spacegroup": 91
},
{
"id": "mp-769599",
"created_at": "2022-09-04T14:42:10.658504Z",
"structure_string": "Na2 Cr2 P2 C2 O14\n1.0\n6.298476 0.000000 0.000000\n0.000000 5.282538 0.000000\n0.000000 0.342902 9.060022\nNa Cr P C O\n2 2 2 2 14\ndirect\n0.522719 0.762445 0.767876 Na\n0.022719 0.237555 0.232124 Na\n0.235772 0.213733 0.659880 Cr\n0.735772 0.786267 0.340120 Cr\n0.742965 0.279838 0.566384 P\n0.242965 0.720162 0.433616 P\n0.256102 0.271586 0.920826 C\n0.756102 0.728414 0.079174 C\n0.757055 0.688195 0.946811 O\n0.250219 0.049204 0.859322 O\n0.258802 0.455824 0.812334 O\n0.938862 0.219042 0.667008 O\n0.550143 0.204537 0.663675 O\n0.254396 0.879929 0.572589 O\n0.735114 0.565211 0.524518 O\n0.235114 0.434789 0.475482 O\n0.754396 0.120071 0.427411 O\n0.050143 0.795463 0.336325 O\n0.438862 0.780958 0.332992 O\n0.758802 0.544176 0.187666 O\n0.750219 0.950796 0.140678 O\n0.257055 0.311805 0.053189 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Na-O-P",
"density": 2.533585771178805,
"density_atomic": 0.07298192593888592,
"volume": 301.4444976201711,
"volume_molar": 8.251550890891616,
"formula_full": "Na2 Cr2 P2 C2 O14",
"formula_reduced": "NaCrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -169.23144444000002,
"energy_per_atom": -7.692338383636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.61544444,
"band_gap": 0.4532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.397000Z",
"spacegroup": 4
},
{
"id": "mp-772809",
"created_at": "2022-09-04T14:40:06.915813Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n6.582540 0.000000 0.000000\n0.000000 5.316859 0.000000\n0.000000 0.358045 10.614368\nK Sn P C O\n2 2 2 2 14\ndirect\n0.606686 0.777124 0.805633 K\n0.106686 0.222876 0.194367 K\n0.220098 0.219005 0.641571 Sn\n0.720098 0.780995 0.358429 Sn\n0.723481 0.274447 0.556470 P\n0.223481 0.725553 0.443530 P\n0.265880 0.292001 0.874213 C\n0.765880 0.707999 0.125787 C\n0.799918 0.671595 0.013423 O\n0.244839 0.063547 0.824805 O\n0.250710 0.478364 0.784716 O\n0.906660 0.210188 0.643006 O\n0.539059 0.199441 0.639023 O\n0.227913 0.865737 0.568342 O\n0.716907 0.562978 0.523658 O\n0.216907 0.437022 0.476342 O\n0.727913 0.134263 0.431658 O\n0.039059 0.800559 0.360977 O\n0.406660 0.789812 0.356994 O\n0.750710 0.521636 0.215284 O\n0.744839 0.936453 0.175195 O\n0.299918 0.328405 0.986577 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sn",
"density": 2.796321912849023,
"density_atomic": 0.05922156639728928,
"volume": 371.4862901871335,
"volume_molar": 10.168830590532385,
"formula_full": "K2 Sn2 P2 C2 O14",
"formula_reduced": "KSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -158.85137964999998,
"energy_per_atom": -7.220517256818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.23337965,
"band_gap": 2.4247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.806000Z",
"spacegroup": 4
},
{
"id": "mp-755031",
"created_at": "2022-09-04T14:47:15.838305Z",
"structure_string": "K2 Pr2 P2 C2 O14\n1.0\n7.234146 0.000000 0.000000\n0.000000 5.772134 0.000000\n0.000000 0.110991 10.494787\nK Pr P C O\n2 2 2 2 14\ndirect\n0.447800 0.241456 0.767463 K\n0.947800 0.758544 0.232537 K\n0.780966 0.780658 0.630415 Pr\n0.280966 0.219342 0.369585 Pr\n0.271924 0.715427 0.571038 P\n0.771924 0.284573 0.428962 P\n0.726720 0.725883 0.914195 C\n0.226720 0.274117 0.085805 C\n0.228418 0.305495 0.965572 O\n0.725764 0.932131 0.866649 O\n0.727945 0.552889 0.837414 O\n0.099398 0.772625 0.651139 O\n0.449277 0.791789 0.641520 O\n0.757426 0.161020 0.562374 O\n0.282211 0.449315 0.546785 O\n0.782211 0.550685 0.453215 O\n0.257426 0.838980 0.437626 O\n0.949277 0.208211 0.358480 O\n0.599398 0.227375 0.348861 O\n0.227945 0.447111 0.162586 O\n0.225764 0.067869 0.133351 O\n0.728418 0.694505 0.034428 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Pr",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Pr",
"density": 2.5386844460899307,
"density_atomic": 0.05020250383721901,
"volume": 438.22515449298555,
"volume_molar": 11.995698022406845,
"formula_full": "K2 Pr2 P2 C2 O14",
"formula_reduced": "KPrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -168.02578534,
"energy_per_atom": -7.637535697272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.40778534,
"band_gap": 0.1098999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0010821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.046000Z",
"spacegroup": 4
},
{
"id": "mp-768159",
"created_at": "2022-09-04T14:46:37.156107Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n6.548304 0.000000 0.000000\n0.000000 5.234350 0.000000\n0.000000 0.615862 8.935639\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.468759 0.765169 0.838405 Li\n0.968759 0.234831 0.161595 Li\n0.248275 0.211145 0.657616 Sn\n0.748275 0.788855 0.342384 Sn\n0.750988 0.269309 0.571492 P\n0.250988 0.730691 0.428508 P\n0.259810 0.272802 0.938347 C\n0.759810 0.727198 0.061653 C\n0.729873 0.690618 0.928338 O\n0.262279 0.042983 0.881211 O\n0.283320 0.463896 0.830555 O\n0.937151 0.197427 0.670204 O\n0.564426 0.170474 0.662549 O\n0.259347 0.848158 0.583341 O\n0.737922 0.566164 0.538822 O\n0.237922 0.433836 0.461178 O\n0.759347 0.151842 0.416659 O\n0.064426 0.829526 0.337451 O\n0.437151 0.802573 0.329796 O\n0.783320 0.536104 0.169445 O\n0.762279 0.957017 0.118789 O\n0.229873 0.309382 0.071662 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.0429718560903667,
"density_atomic": 0.0718299351042016,
"volume": 306.2789903413561,
"volume_molar": 8.383887234846942,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.02472795,
"energy_per_atom": -7.2738512704545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.40672795,
"band_gap": 2.7861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.859000Z",
"spacegroup": 4
},
{
"id": "mp-769500",
"created_at": "2022-09-04T14:47:19.747166Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.106422 0.000000 0.000000\n-1.476481 7.988268 0.000000\n-3.109670 -3.735917 9.121753\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.267274 0.226228 0.245611 Na\n0.975425 0.514880 0.245026 Na\n0.024575 0.485120 0.754974 Na\n0.732726 0.773772 0.754389 Na\n0.931015 0.180419 0.343549 Mn\n0.443618 0.693937 0.339329 Mn\n0.556382 0.306063 0.660671 Mn\n0.068985 0.819581 0.656451 Mn\n0.200695 0.948246 0.430054 P\n0.696677 0.448655 0.433009 P\n0.303323 0.551345 0.566991 P\n0.799305 0.051754 0.569946 P\n0.774669 0.031258 0.077600 C\n0.280798 0.524877 0.075600 C\n0.719202 0.475123 0.924400 C\n0.225331 0.968742 0.922400 C\n0.305528 0.045878 0.056453 O\n0.802198 0.560745 0.056532 O\n0.422320 0.668323 0.137115 O\n0.921178 0.174621 0.144273 O\n0.727947 0.982966 0.174811 O\n0.236007 0.482413 0.178636 O\n0.271383 0.827570 0.325470 O\n0.090264 0.033109 0.331166 O\n0.785895 0.342399 0.335946 O\n0.581925 0.525257 0.330354 O\n0.158204 0.404168 0.423467 O\n0.569649 0.321854 0.472777 O\n0.071696 0.820924 0.469164 O\n0.652304 0.908728 0.428741 O\n0.347696 0.091272 0.571259 O\n0.430351 0.678146 0.527223 O\n0.928304 0.179076 0.530836 O\n0.841796 0.595832 0.576533 O\n0.214105 0.657601 0.664054 O\n0.418075 0.474743 0.669646 O\n0.728617 0.172430 0.674530 O\n0.909736 0.966891 0.668834 O\n0.763993 0.517587 0.821364 O\n0.272053 0.017034 0.825189 O\n0.577680 0.331677 0.862885 O\n0.078822 0.825379 0.855727 O\n0.694472 0.954122 0.943547 O\n0.197802 0.439255 0.943468 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.618987912250196,
"density_atomic": 0.0744890667813454,
"volume": 590.6907134325799,
"volume_molar": 8.084596867990497,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.49720471,
"energy_per_atom": -7.602209197954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.58920471,
"band_gap": 0.9376,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0026107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.124000Z",
"spacegroup": 2
},
{
"id": "mp-1211927",
"created_at": "2022-09-04T14:45:19.736858Z",
"structure_string": "K4 U4 H4 Se4 O28\n1.0\n8.172156 0.000000 0.000000\n0.000000 8.474589 0.000000\n0.000000 4.080434 11.455085\nK U H Se O\n4 4 4 4 28\ndirect\n0.963643 0.943861 0.778173 K\n0.036357 0.056139 0.221827 K\n0.463643 0.056139 0.721827 K\n0.536357 0.943861 0.278173 K\n0.076095 0.454103 0.770631 U\n0.923905 0.545897 0.229369 U\n0.576095 0.545897 0.729369 U\n0.423905 0.454103 0.270631 U\n0.770881 0.706822 0.526501 H\n0.229119 0.293178 0.473499 H\n0.270881 0.293178 0.973499 H\n0.729119 0.706822 0.026501 H\n0.254894 0.824142 0.537973 Se\n0.745106 0.175858 0.462027 Se\n0.754894 0.175858 0.962027 Se\n0.245106 0.824142 0.037973 Se\n0.338079 0.506741 0.794746 O\n0.661921 0.493259 0.205254 O\n0.838079 0.493259 0.705254 O\n0.161921 0.506741 0.294746 O\n0.451554 0.757903 0.572393 O\n0.548446 0.242097 0.427607 O\n0.951554 0.242097 0.927607 O\n0.048446 0.757903 0.072393 O\n0.209250 0.962548 0.602310 O\n0.790750 0.037452 0.397690 O\n0.709250 0.037452 0.897690 O\n0.290750 0.962548 0.102310 O\n0.033812 0.608124 0.842720 O\n0.966188 0.391876 0.157280 O\n0.533812 0.391876 0.657280 O\n0.466188 0.608124 0.342720 O\n0.130489 0.654426 0.593022 O\n0.869511 0.345574 0.406978 O\n0.630489 0.345574 0.906978 O\n0.369511 0.654426 0.093022 O\n0.261460 0.895079 0.895140 O\n0.738540 0.104921 0.104860 O\n0.761460 0.104921 0.604860 O\n0.238540 0.895079 0.395140 O\n0.141973 0.282914 0.719274 O\n0.858027 0.717086 0.280726 O\n0.641973 0.717086 0.780726 O\n0.358027 0.282914 0.219274 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"U",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se-U",
"density": 3.927466900526703,
"density_atomic": 0.05546245214222293,
"volume": 793.3295103355754,
"volume_molar": 10.85804995523343,
"formula_full": "K4 U4 H4 Se4 O28",
"formula_reduced": "KUHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -295.3916454,
"energy_per_atom": -6.713446486363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.1556454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0224499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.851000Z",
"spacegroup": 14
},
{
"id": "mp-772595",
"created_at": "2022-09-04T14:39:19.065438Z",
"structure_string": "Na2 Si2 Sb2 C2 O14\n1.0\n6.526539 0.000000 0.000000\n0.000000 5.351662 0.000000\n0.000000 0.434975 9.306164\nNa Si Sb C O\n2 2 2 2 14\ndirect\n0.525944 0.759886 0.777818 Na\n0.025944 0.240114 0.222182 Na\n0.743838 0.274989 0.565304 Si\n0.243838 0.725011 0.434696 Si\n0.237891 0.211841 0.657658 Sb\n0.737891 0.788159 0.342342 Sb\n0.255612 0.275659 0.923534 C\n0.755612 0.724341 0.076466 C\n0.751543 0.691997 0.947680 O\n0.252865 0.051845 0.862889 O\n0.260435 0.463196 0.819351 O\n0.938949 0.210494 0.669987 O\n0.544638 0.199927 0.664138 O\n0.256223 0.873804 0.584449 O\n0.734214 0.578737 0.521932 O\n0.234214 0.421263 0.478068 O\n0.756223 0.126196 0.415551 O\n0.044638 0.800073 0.335862 O\n0.438949 0.789506 0.330013 O\n0.760435 0.536804 0.180649 O\n0.752865 0.948155 0.137111 O\n0.251543 0.308003 0.052320 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Si",
"Sb",
"C",
"O"
],
"chemical_system": "C-Na-O-Sb-Si",
"density": 3.032925823569169,
"density_atomic": 0.06768311919937897,
"volume": 325.0441211964986,
"volume_molar": 8.897552050253703,
"formula_full": "Na2 Si2 Sb2 C2 O14",
"formula_reduced": "NaSiSbCO7",
"formula_anonymous": "ABCDE7",
"energy": -159.00039465999998,
"energy_per_atom": -7.227290666363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.38239466,
"band_gap": 2.7702,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.187000Z",
"spacegroup": 4
},
{
"id": "mp-1101667",
"created_at": "2022-09-04T14:44:06.354478Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.236133 0.000000 0.000000\n0.000000 10.416591 0.000000\n0.000000 4.846296 9.238532\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.543974 0.760997 0.243378 Na\n0.956026 0.760997 0.743378 Na\n0.043974 0.239003 0.256622 Na\n0.456026 0.239003 0.756622 Na\n0.250623 0.654870 0.064780 Mn\n0.249377 0.654870 0.564780 Mn\n0.750623 0.345130 0.435220 Mn\n0.749377 0.345130 0.935220 Mn\n0.752267 0.565479 0.077144 P\n0.747733 0.565479 0.577144 P\n0.252267 0.434521 0.422856 P\n0.247733 0.434521 0.922856 P\n0.249535 0.914318 0.905968 C\n0.250465 0.914318 0.405968 C\n0.749535 0.085682 0.594032 C\n0.750465 0.085682 0.094032 C\n0.743955 0.954514 0.675442 O\n0.756045 0.954514 0.175442 O\n0.259211 0.852579 0.048799 O\n0.240789 0.852579 0.548799 O\n0.245368 0.812684 0.862691 O\n0.254632 0.812684 0.362691 O\n0.945024 0.668126 0.054347 O\n0.559430 0.663287 0.068335 O\n0.940570 0.663287 0.568335 O\n0.554976 0.668126 0.554347 O\n0.751233 0.525783 0.450393 O\n0.261838 0.574154 0.278056 O\n0.748767 0.525783 0.950393 O\n0.238162 0.574154 0.778056 O\n0.761838 0.425846 0.221944 O\n0.251233 0.474217 0.049607 O\n0.738162 0.425846 0.721944 O\n0.248767 0.474217 0.549607 O\n0.445024 0.331874 0.445653 O\n0.059430 0.336713 0.431665 O\n0.440570 0.336713 0.931665 O\n0.054976 0.331874 0.945653 O\n0.745368 0.187316 0.637309 O\n0.754632 0.187316 0.137309 O\n0.759211 0.147421 0.451201 O\n0.740789 0.147421 0.951201 O\n0.243955 0.045486 0.824558 O\n0.256045 0.045486 0.324558 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.577802784577049,
"density_atomic": 0.07331768232733796,
"volume": 600.128081020828,
"volume_molar": 8.213763131672977,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.85207832000003,
"energy_per_atom": -7.610274507272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.94407832,
"band_gap": 1.3202,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0014419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.038000Z",
"spacegroup": 14
},
{
"id": "mp-768630",
"created_at": "2022-09-04T14:39:08.241789Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5759679814128065,
"density_atomic": 0.07835982398848394,
"volume": 561.5122362508931,
"volume_molar": 7.685240284466485,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.50642516,
"energy_per_atom": -7.48878239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.24642516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.527000Z",
"spacegroup": 1
},
{
"id": "mp-770349",
"created_at": "2022-09-04T14:42:54.392195Z",
"structure_string": "Li2 V2 Si2 C2 O14\n1.0\n6.373178 0.000000 0.000000\n0.000000 5.294004 0.000000\n0.000000 0.870660 8.120744\nLi V Si C O\n2 2 2 2 14\ndirect\n0.750000 0.237878 0.902663 Li\n0.250000 0.762122 0.097337 Li\n0.250000 0.205399 0.679921 V\n0.750000 0.794601 0.320079 V\n0.750000 0.257106 0.571942 Si\n0.250000 0.742894 0.428058 Si\n0.250000 0.313742 0.965607 C\n0.750000 0.686258 0.034393 C\n0.250000 0.074481 0.924651 O\n0.750000 0.623418 0.892233 O\n0.250000 0.476678 0.831986 O\n0.951318 0.205522 0.694116 O\n0.548682 0.205522 0.694116 O\n0.250000 0.917695 0.581157 O\n0.750000 0.556399 0.490686 O\n0.250000 0.443601 0.509314 O\n0.750000 0.082305 0.418843 O\n0.451318 0.794478 0.305884 O\n0.048682 0.794478 0.305884 O\n0.750000 0.523322 0.168014 O\n0.250000 0.376582 0.107767 O\n0.750000 0.925519 0.075349 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"V",
"Si",
"C",
"O"
],
"chemical_system": "C-Li-O-Si-V",
"density": 2.545127336295366,
"density_atomic": 0.08029463855968416,
"volume": 273.99089646125105,
"volume_molar": 7.500053388401089,
"formula_full": "Li2 V2 Si2 C2 O14",
"formula_reduced": "LiVSiCO7",
"formula_anonymous": "ABCDE7",
"energy": -172.9855217,
"energy_per_atom": -7.862978259090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.9675217,
"band_gap": 1.7103,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.006000Z",
"spacegroup": 11
},
{
"id": "mp-1101670",
"created_at": "2022-09-04T14:43:42.112399Z",
"structure_string": "Na2 Co2 P2 C2 O14\n1.0\n6.353488 0.000000 0.000000\n0.000000 5.177936 0.000000\n0.000000 0.385182 8.978676\nNa Co P C O\n2 2 2 2 14\ndirect\n0.460475 0.242346 0.251384 Na\n0.960475 0.757654 0.748616 Na\n0.769278 0.786180 0.342084 Co\n0.269278 0.213820 0.657916 Co\n0.258262 0.719310 0.430038 P\n0.758262 0.280690 0.569962 P\n0.741598 0.713363 0.075387 C\n0.241598 0.286637 0.924613 C\n0.235045 0.327477 0.059867 O\n0.749723 0.942451 0.129763 O\n0.742363 0.528920 0.179418 O\n0.061560 0.779445 0.330523 O\n0.449372 0.792987 0.331597 O\n0.745518 0.130774 0.426139 O\n0.264821 0.422999 0.469773 O\n0.764821 0.577001 0.530227 O\n0.245518 0.869226 0.573861 O\n0.949372 0.207013 0.668403 O\n0.561560 0.220555 0.669477 O\n0.242363 0.471080 0.820582 O\n0.249723 0.057549 0.870237 O\n0.735045 0.672523 0.940133 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.6635992016927252,
"density_atomic": 0.07448031221888916,
"volume": 295.3800721906818,
"volume_molar": 8.085547147414761,
"formula_full": "Na2 Co2 P2 C2 O14",
"formula_reduced": "NaCoPCO7",
"formula_anonymous": "ABCDE7",
"energy": -157.81315342,
"energy_per_atom": -7.173325155454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.91915342,
"band_gap": 0.0078,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.227000Z",
"spacegroup": 4
}
]
}