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=formation_energy&page=12190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12188",
"results": [
{
"id": "mp-573321",
"created_at": "2022-09-04T14:44:25.307736Z",
"structure_string": "Te2 Pd2 I4\n1.0\n4.439126 0.000000 0.000000\n0.913687 7.194482 0.000000\n1.491700 3.269428 8.563605\nTe Pd I\n2 2 4\ndirect\n0.162024 0.504863 0.149786 Te\n0.837976 0.495137 0.850214 Te\n0.263965 0.251496 0.004006 Pd\n0.736035 0.748504 0.995994 Pd\n0.356666 0.033332 0.811511 I\n0.199363 0.705518 0.572035 I\n0.643334 0.966668 0.188489 I\n0.800637 0.294482 0.427965 I\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Te",
"Pd",
"I"
],
"chemical_system": "I-Pd-Te",
"density": 5.923699568719312,
"density_atomic": 0.029250706311197475,
"volume": 273.49766924901627,
"volume_molar": 20.58801827186874,
"formula_full": "Te2 Pd2 I4",
"formula_reduced": "TePdI2",
"formula_anonymous": "ABC2",
"energy": -27.05930119,
"energy_per_atom": -3.38241264875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.69930119,
"band_gap": 0.5150000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.334000Z",
"spacegroup": 2
},
{
"id": "mp-772114",
"created_at": "2022-09-04T14:44:25.130464Z",
"structure_string": "Ba4 La4 I20\n1.0\n14.557636 0.000000 0.000000\n0.000000 8.206818 0.000000\n0.000000 1.054534 11.179140\nBa La I\n4 4 20\ndirect\n0.042390 0.050027 0.815430 Ba\n0.377605 0.414391 0.622175 Ba\n0.877606 0.585609 0.377825 Ba\n0.542390 0.949973 0.184570 Ba\n0.614820 0.969233 0.617629 La\n0.230817 0.514599 0.117135 La\n0.730817 0.485401 0.882865 La\n0.114820 0.030767 0.382371 La\n0.757247 0.949534 0.406343 I\n0.503612 0.135849 0.820632 I\n0.290561 0.139501 0.216404 I\n0.516486 0.220235 0.422158 I\n0.224782 0.330625 0.872896 I\n0.008844 0.274683 0.544792 I\n0.722122 0.189371 0.073999 I\n0.731597 0.346101 0.623010 I\n0.037468 0.349834 0.206421 I\n0.940147 0.425482 0.876204 I\n0.440147 0.574518 0.123796 I\n0.537468 0.650166 0.793579 I\n0.231597 0.653899 0.376990 I\n0.222122 0.810629 0.926001 I\n0.508844 0.725317 0.455208 I\n0.724782 0.669375 0.127104 I\n0.016486 0.779765 0.577842 I\n0.790561 0.860499 0.783596 I\n0.003612 0.864151 0.179368 I\n0.257247 0.050466 0.593657 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 4.529356593434704,
"density_atomic": 0.020964474365479414,
"volume": 1335.5927514264533,
"volume_molar": 28.72545552544926,
"formula_full": "Ba4 La4 I20",
"formula_reduced": "BaLaI5",
"formula_anonymous": "ABC5",
"energy": -109.89716311,
"energy_per_atom": -3.9248986825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.31716311,
"band_gap": 2.4932,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1037372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.488000Z",
"spacegroup": 4
},
{
"id": "mp-1185729",
"created_at": "2022-09-04T14:44:25.134273Z",
"structure_string": "Mg16 Mn1 Al12\n1.0\n-5.231357 5.231357 5.231357\n5.231357 -5.231357 5.231357\n5.231357 5.231357 -5.231357\nMg Mn Al\n16 1 12\ndirect\n0.286099 0.600171 0.600171 Mg\n0.331015 0.331015 0.331015 Mg\n0.713901 0.314073 0.314073 Mg\n0.668985 0.000000 0.000000 Mg\n0.000000 0.685927 0.399829 Mg\n0.399829 0.000000 0.685927 Mg\n0.600171 0.600171 0.286099 Mg\n0.000000 0.000000 0.668985 Mg\n0.685927 0.399829 0.000000 Mg\n0.314073 0.713901 0.314073 Mg\n0.314073 0.314073 0.713901 Mg\n0.685927 0.000000 0.399829 Mg\n0.000000 0.668985 0.000000 Mg\n0.600171 0.286099 0.600171 Mg\n0.399829 0.685927 0.000000 Mg\n0.000000 0.399829 0.685927 Mg\n0.000000 0.000000 0.000000 Mn\n0.178286 0.816342 0.816342 Al\n0.821714 0.638056 0.638056 Al\n0.000000 0.361944 0.183658 Al\n0.361944 0.183658 0.000000 Al\n0.638056 0.821714 0.638056 Al\n0.816342 0.178286 0.816342 Al\n0.183658 0.361944 0.000000 Al\n0.816342 0.816342 0.178286 Al\n0.183658 0.000000 0.361944 Al\n0.361944 0.000000 0.183658 Al\n0.638056 0.638056 0.821714 Al\n0.000000 0.183658 0.361944 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Al"
],
"chemical_system": "Al-Mg-Mn",
"density": 2.225763528080815,
"density_atomic": 0.050640143962950364,
"volume": 572.6681982029346,
"volume_molar": 11.892029304667764,
"formula_full": "Mg16 Mn1 Al12",
"formula_reduced": "Mg16MnAl12",
"formula_anonymous": "AB12C16",
"energy": -79.54133834,
"energy_per_atom": -2.7428047703448275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.54133834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7384333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.137000Z",
"spacegroup": 217
},
{
"id": "mp-1076831",
"created_at": "2022-09-04T14:44:25.196195Z",
"structure_string": "K1 Na1 Mo2 O6\n1.0\n3.985192 0.000000 0.000000\n0.000000 3.985192 0.000000\n0.000000 0.000000 7.913166\nK Na Mo O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.248100 Mo\n0.000000 0.000000 0.751900 Mo\n0.500000 0.000000 0.245904 O\n0.500000 0.000000 0.754096 O\n0.000000 0.500000 0.245904 O\n0.000000 0.500000 0.754096 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O",
"density": 4.624068676726019,
"density_atomic": 0.07957034187517643,
"volume": 125.6749658772008,
"volume_molar": 7.568323345207001,
"formula_full": "K1 Na1 Mo2 O6",
"formula_reduced": "KNa(MoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -74.14644046,
"energy_per_atom": -7.414644045999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.62044046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.802000Z",
"spacegroup": 123
},
{
"id": "mp-756294",
"created_at": "2022-09-04T14:44:25.218109Z",
"structure_string": "Li4 Ti4 O10\n1.0\n3.089121 -7.906559 0.000000\n3.089121 7.906559 0.000000\n0.000000 0.000000 5.247143\nLi Ti O\n4 4 10\ndirect\n0.592873 0.703633 0.359407 Li\n0.703633 0.592873 0.859407 Li\n0.407127 0.296367 0.359407 Li\n0.296367 0.407127 0.859407 Li\n0.986464 0.700963 0.359741 Ti\n0.700963 0.986464 0.859741 Ti\n0.299037 0.013536 0.859741 Ti\n0.013536 0.299037 0.359741 Ti\n0.000000 0.500000 0.434500 O\n0.592369 0.725759 0.974809 O\n0.725759 0.592369 0.474809 O\n0.990569 0.241156 0.011407 O\n0.241156 0.990569 0.511407 O\n0.758844 0.009431 0.511407 O\n0.009431 0.758844 0.011407 O\n0.407631 0.274241 0.974809 O\n0.274241 0.407631 0.474809 O\n0.500000 0.000000 0.934500 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 2.4568116961218474,
"density_atomic": 0.07022587730786252,
"volume": 256.3157726188308,
"volume_molar": 8.575387009548628,
"formula_full": "Li4 Ti4 O10",
"formula_reduced": "Li2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -145.00802618,
"energy_per_atom": -8.056001454444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.13802618,
"band_gap": 3.4224,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.027000Z",
"spacegroup": 37
},
{
"id": "mp-1043629",
"created_at": "2022-09-04T14:44:25.414948Z",
"structure_string": "Zn4 Si16 W4 O40\n1.0\n7.428305 0.000000 0.000000\n0.000000 7.428305 0.000000\n0.000000 0.000000 15.132230\nZn Si W O\n4 16 4 40\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.145359 0.236420 0.648054 Si\n0.854641 0.763580 0.648054 Si\n0.236420 0.145359 0.851946 Si\n0.736420 0.354641 0.648054 Si\n0.263580 0.645359 0.648054 Si\n0.354641 0.736420 0.851946 Si\n0.645359 0.263580 0.851946 Si\n0.763580 0.854641 0.851946 Si\n0.354641 0.263580 0.351946 Si\n0.645359 0.736420 0.351946 Si\n0.263580 0.354641 0.148054 Si\n0.763580 0.145359 0.351946 Si\n0.236420 0.854641 0.351946 Si\n0.145359 0.763580 0.148054 Si\n0.854641 0.236420 0.148054 Si\n0.736420 0.645359 0.148054 Si\n0.500000 0.000000 0.572304 W\n0.000000 0.500000 0.927696 W\n0.000000 0.500000 0.427696 W\n0.500000 0.000000 0.072304 W\n0.214742 0.089373 0.575721 O\n0.785258 0.910627 0.575721 O\n0.089373 0.214742 0.924279 O\n0.589373 0.285258 0.575721 O\n0.410627 0.714742 0.575721 O\n0.285258 0.589373 0.924279 O\n0.714742 0.410627 0.924279 O\n0.910627 0.785258 0.924279 O\n0.285258 0.410627 0.424279 O\n0.714742 0.589373 0.424279 O\n0.410627 0.285258 0.075721 O\n0.910627 0.214742 0.424279 O\n0.089373 0.785258 0.424279 O\n0.214742 0.910627 0.075721 O\n0.785258 0.089373 0.075721 O\n0.257541 0.070186 0.368292 O\n0.589373 0.714742 0.075721 O\n0.757541 0.570186 0.631708 O\n0.429814 0.242459 0.868292 O\n0.929814 0.257541 0.631708 O\n0.070186 0.742459 0.631708 O\n0.257541 0.929814 0.868292 O\n0.742459 0.070186 0.868292 O\n0.570186 0.757541 0.868292 O\n0.676164 0.676164 0.250000 O\n0.823836 0.176164 0.250000 O\n0.176164 0.823836 0.250000 O\n0.323836 0.323836 0.250000 O\n0.823836 0.823836 0.750000 O\n0.676164 0.323836 0.750000 O\n0.323836 0.676164 0.750000 O\n0.176164 0.176164 0.750000 O\n0.929814 0.742459 0.131708 O\n0.757541 0.429814 0.131708 O\n0.242459 0.570186 0.131708 O\n0.429814 0.757541 0.368292 O\n0.570186 0.242459 0.368292 O\n0.070186 0.257541 0.131708 O\n0.742459 0.929814 0.368292 O\n0.242459 0.429814 0.631708 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zn",
"Si",
"W",
"O"
],
"chemical_system": "O-Si-W-Zn",
"density": 4.1490798592196905,
"density_atomic": 0.07664742796004242,
"volume": 834.9921413327041,
"volume_molar": 7.856937825936497,
"formula_full": "Zn4 Si16 W4 O40",
"formula_reduced": "ZnSi4WO10",
"formula_anonymous": "ABC4D10",
"energy": -513.42850956,
"energy_per_atom": -8.022320461875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.19650956,
"band_gap": 2.0197,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0697132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.370000Z",
"spacegroup": 130
},
{
"id": "mp-1237050",
"created_at": "2022-09-04T14:44:25.424227Z",
"structure_string": "Fe3 Ni1 F6\n1.0\n-3.093949 -5.275877 1.325474\n-2.674020 4.778710 -1.085236\n1.296428 3.646871 -6.172278\nFe Ni F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.029003 0.452212 0.752826 F\n0.970997 0.547788 0.247174 F\n0.774084 0.786007 0.656429 F\n0.225916 0.213993 0.343571 F\n0.576083 0.924111 0.902904 F\n0.423917 0.075889 0.097096 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"F"
],
"chemical_system": "F-Fe-Ni",
"density": 3.7075991118171996,
"density_atomic": 0.0656274211792048,
"volume": 152.37533062122935,
"volume_molar": 9.176256893525816,
"formula_full": "Fe3 Ni1 F6",
"formula_reduced": "Fe3NiF6",
"formula_anonymous": "AB3C6",
"energy": -59.51149835,
"energy_per_atom": -5.951149835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.43049835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5035665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.595000Z",
"spacegroup": 2
},
{
"id": "mp-1209238",
"created_at": "2022-09-04T14:44:25.432528Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n7.849701 0.000000 0.000000\n0.000000 8.164083 0.000000\n0.000000 0.000000 11.283764\nRb Ca Br\n4 4 12\ndirect\n0.019964 0.435157 0.250000 Rb\n0.980036 0.564843 0.750000 Rb\n0.519964 0.064843 0.750000 Rb\n0.480036 0.935157 0.250000 Rb\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.299008 0.204496 0.044930 Br\n0.700992 0.795504 0.955070 Br\n0.799008 0.295504 0.955070 Br\n0.700992 0.795504 0.544930 Br\n0.200992 0.704496 0.044930 Br\n0.299008 0.204496 0.455070 Br\n0.200992 0.704496 0.455070 Br\n0.799008 0.295504 0.544930 Br\n0.588961 0.523061 0.250000 Br\n0.411039 0.476939 0.750000 Br\n0.088961 0.976939 0.750000 Br\n0.911039 0.023061 0.250000 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Br"
],
"chemical_system": "Br-Ca-Rb",
"density": 3.355011920918022,
"density_atomic": 0.02765766267856362,
"volume": 723.1269045558655,
"volume_molar": 21.773860032892536,
"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
"formula_anonymous": "ABC3",
"energy": -77.27030936,
"energy_per_atom": -3.863515468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.86230936,
"band_gap": 4.626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.930000Z",
"spacegroup": 62
},
{
"id": "mp-690817",
"created_at": "2022-09-04T14:44:25.444612Z",
"structure_string": "Sr1 Fe1 Mo1 O5\n1.0\n4.857846 0.000000 0.000000\n-0.298179 4.976731 0.000000\n-2.036499 -2.353037 5.223466\nSr Fe Mo O\n1 1 1 5\ndirect\n0.282351 0.272493 0.488884 Sr\n0.922740 0.925458 0.861995 Fe\n0.555510 0.556537 0.112369 Mo\n0.854106 0.874299 0.176145 O\n0.669865 0.277291 0.884820 O\n0.683610 0.686682 0.482587 O\n0.256469 0.646598 0.888753 O\n0.272448 0.257742 0.098646 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Sr",
"density": 4.199910603827969,
"density_atomic": 0.06334951652001966,
"volume": 126.28352100322417,
"volume_molar": 9.506214239372904,
"formula_full": "Sr1 Fe1 Mo1 O5",
"formula_reduced": "SrFeMoO5",
"formula_anonymous": "ABCD5",
"energy": -62.90229076,
"energy_per_atom": -7.862786345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.00929076,
"band_gap": 1.8071,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.329000Z",
"spacegroup": 1
},
{
"id": "mp-1517924",
"created_at": "2022-09-04T14:44:25.684735Z",
"structure_string": "Ba1 Sr1 Tb1 Zr1 O6\n1.0\n-0.000000 -4.342379 -4.342379\n4.342379 -0.000000 -4.342379\n4.342379 -4.342379 -0.000000\nBa Sr Tb Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 Zr\n0.742295 0.257705 0.257705 O\n0.257705 0.742295 0.742295 O\n0.742295 0.257705 0.742295 O\n0.257705 0.742295 0.257705 O\n0.742295 0.742295 0.257705 O\n0.257705 0.257705 0.742295 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Zr",
"O"
],
"chemical_system": "Ba-O-Sr-Tb-Zr",
"density": 5.790853412656235,
"density_atomic": 0.061064221851168124,
"volume": 163.76201475838025,
"volume_molar": 9.86197904016163,
"formula_full": "Ba1 Sr1 Tb1 Zr1 O6",
"formula_reduced": "BaSrTbZrO6",
"formula_anonymous": "ABCDE6",
"energy": -79.88725011,
"energy_per_atom": -7.988725011,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.76525011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.896000Z",
"spacegroup": 216
},
{
"id": "mp-1174686",
"created_at": "2022-09-04T14:44:25.162446Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.952558 0.000000 0.000000\n-0.894351 5.043272 0.000000\n-1.444029 -2.119220 9.919272\nLi Mn Co O\n8 2 4 14\ndirect\n0.300935 0.572751 0.072625 Li\n0.433411 0.856912 0.367393 Li\n0.851280 0.709419 0.217659 Li\n0.007517 0.012774 0.509436 Li\n0.557902 0.132321 0.638017 Li\n0.134516 0.297349 0.769441 Li\n0.706315 0.426537 0.921902 Li\n0.281906 0.577357 0.572233 Li\n0.002063 0.993538 0.001044 Mn\n0.144464 0.282154 0.285487 Mn\n0.427159 0.858290 0.855714 Co\n0.577664 0.137218 0.143859 Co\n0.717075 0.435330 0.436033 Co\n0.856796 0.718803 0.704638 Co\n0.082948 0.671253 0.899519 O\n0.222704 0.952239 0.171055 O\n0.665976 0.811535 0.045133 O\n0.793184 0.086203 0.308729 O\n0.347825 0.217579 0.443443 O\n0.899716 0.369972 0.605010 O\n0.510961 0.545128 0.761640 O\n0.486803 0.461371 0.243375 O\n0.655058 0.776699 0.533826 O\n0.058776 0.603032 0.377526 O\n0.197703 0.933379 0.688067 O\n0.787832 0.056683 0.840573 O\n0.361027 0.182980 0.974478 O\n0.930485 0.321195 0.112145 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.189832047937296,
"density_atomic": 0.11301504699352384,
"volume": 247.75461980389653,
"volume_molar": 5.328618551426246,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.43871046,
"energy_per_atom": -6.551382516428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.93271046,
"band_gap": 0.8792999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0020749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.310000Z",
"spacegroup": 1
},
{
"id": "mp-18256",
"created_at": "2022-09-04T14:44:25.165577Z",
"structure_string": "Mg8 B8 O20\n1.0\n3.162152 0.000000 0.000000\n0.000000 9.293200 0.000000\n0.000000 3.112645 12.039124\nMg B O\n8 8 20\ndirect\n0.790791 0.643699 0.605066 Mg\n0.290791 0.356301 0.894934 Mg\n0.209209 0.356301 0.394934 Mg\n0.709209 0.643699 0.105066 Mg\n0.713843 0.102450 0.314149 Mg\n0.213843 0.897550 0.185851 Mg\n0.286157 0.897550 0.685851 Mg\n0.786157 0.102450 0.814149 Mg\n0.849711 0.169275 0.560453 B\n0.349711 0.830725 0.939547 B\n0.150289 0.830725 0.439547 B\n0.650289 0.169275 0.060453 B\n0.275589 0.356185 0.159344 B\n0.775589 0.643815 0.340656 B\n0.724411 0.643815 0.840656 B\n0.224411 0.356185 0.659344 B\n0.799412 0.496262 0.862993 O\n0.299412 0.503738 0.637007 O\n0.200588 0.503738 0.137007 O\n0.700588 0.496262 0.362993 O\n0.272026 0.258646 0.762049 O\n0.772026 0.741354 0.737951 O\n0.727974 0.741354 0.237951 O\n0.227974 0.258646 0.262049 O\n0.771964 0.180871 0.953519 O\n0.271964 0.819129 0.546481 O\n0.228036 0.819129 0.046481 O\n0.728036 0.180871 0.453519 O\n0.287846 0.946255 0.847943 O\n0.787846 0.053745 0.652057 O\n0.712154 0.053745 0.152057 O\n0.212154 0.946255 0.347943 O\n0.422504 0.299442 0.069547 O\n0.922504 0.700558 0.430453 O\n0.577496 0.700558 0.930453 O\n0.077496 0.299442 0.569547 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.820460044885776,
"density_atomic": 0.10175589708854489,
"volume": 353.7878494518494,
"volume_molar": 5.918222857157573,
"formula_full": "Mg8 B8 O20",
"formula_reduced": "Mg2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -273.98913739,
"energy_per_atom": -7.610809371944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.24913739,
"band_gap": 5.1536,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.118000Z",
"spacegroup": 14
}
]
}