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=1718",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=1716",
"results": [
{
"id": "mp-558579",
"created_at": "2022-09-04T14:44:21.118850Z",
"structure_string": "Tl4 H4 C4 O8\n1.0\n6.073192 0.000000 0.000000\n0.000000 7.143808 0.000000\n0.000000 0.000000 8.060350\nTl H C O\n4 4 4 8\ndirect\n0.466793 0.507781 0.006427 Tl\n0.966793 0.992219 0.506427 Tl\n0.033207 0.007781 0.006427 Tl\n0.533207 0.492219 0.506427 Tl\n0.492567 0.935874 0.758498 H\n0.507433 0.064126 0.258498 H\n0.992567 0.564126 0.258498 H\n0.007433 0.435874 0.758498 H\n0.000707 0.408286 0.259757 C\n0.999293 0.591714 0.759757 C\n0.500707 0.091714 0.759757 C\n0.499293 0.908286 0.259757 C\n0.844224 0.321550 0.331190 O\n0.344224 0.178450 0.831190 O\n0.655776 0.821550 0.331190 O\n0.155776 0.678450 0.831190 O\n0.164832 0.331437 0.189628 O\n0.335168 0.831437 0.189628 O\n0.835168 0.668563 0.689628 O\n0.664832 0.168563 0.689628 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tl",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Tl",
"density": 4.737030065549943,
"density_atomic": 0.05719121332389016,
"volume": 349.70406881795446,
"volume_molar": 10.529835633832244,
"formula_full": "Tl4 H4 C4 O8",
"formula_reduced": "TlHCO2",
"formula_anonymous": "ABCD2",
"energy": -123.15224158,
"energy_per_atom": -6.157612079,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.65624158,
"band_gap": 3.6051,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.943000Z",
"spacegroup": 33
},
{
"id": "mp-728749",
"created_at": "2022-09-04T14:44:21.134493Z",
"structure_string": "V8 P4 H40 C8 N8 O32 F4\n1.0\n8.409974 0.000000 0.000000\n0.000000 9.286775 0.000000\n0.000000 0.000000 12.612998\nV P H C N O F\n8 4 40 8 8 32 4\ndirect\n0.254836 0.567053 0.105544 V\n0.245164 0.432947 0.605544 V\n0.754836 0.932947 0.894456 V\n0.745164 0.067053 0.394456 V\n0.522796 0.293160 0.003828 V\n0.977204 0.706840 0.503828 V\n0.022796 0.206840 0.996172 V\n0.477204 0.793160 0.496172 V\n0.258584 0.567296 0.364463 P\n0.241416 0.432704 0.864463 P\n0.758584 0.932704 0.635537 P\n0.741416 0.067296 0.135537 P\n0.388133 0.166412 0.677896 H\n0.111867 0.833588 0.177896 H\n0.888133 0.333588 0.322104 H\n0.611867 0.666412 0.822104 H\n0.456829 0.994547 0.693082 H\n0.043171 0.005453 0.193082 H\n0.956829 0.505453 0.306918 H\n0.543171 0.494547 0.806918 H\n0.430664 0.101510 0.798606 H\n0.069336 0.898490 0.298606 H\n0.930664 0.398490 0.201394 H\n0.569336 0.601510 0.701394 H\n0.226495 0.739115 0.912719 H\n0.273505 0.260885 0.412719 H\n0.726495 0.760885 0.087281 H\n0.773505 0.239115 0.587281 H\n0.194488 0.917900 0.935006 H\n0.305512 0.082100 0.435006 H\n0.694488 0.582100 0.064994 H\n0.805512 0.417900 0.564994 H\n0.377018 0.855542 0.899040 H\n0.122982 0.144458 0.399040 H\n0.877018 0.644458 0.100960 H\n0.622982 0.355542 0.600960 H\n0.292098 0.792167 0.727431 H\n0.207902 0.207833 0.227431 H\n0.792098 0.707833 0.272569 H\n0.707902 0.292167 0.772569 H\n0.091181 0.818165 0.762440 H\n0.408819 0.181835 0.262440 H\n0.591181 0.681835 0.237560 H\n0.908819 0.318165 0.737560 H\n0.149084 0.087456 0.788099 H\n0.350916 0.912544 0.288099 H\n0.649084 0.412544 0.211901 H\n0.850916 0.587456 0.711901 H\n0.161192 0.020449 0.657150 H\n0.338808 0.979551 0.157150 H\n0.661192 0.479551 0.342850 H\n0.838808 0.520449 0.842850 H\n0.211408 0.860520 0.773517 C\n0.288592 0.139480 0.273517 C\n0.711408 0.639480 0.226483 C\n0.788592 0.360520 0.726483 C\n0.216171 0.015395 0.735648 C\n0.283829 0.984605 0.235648 C\n0.716171 0.484605 0.264352 C\n0.783829 0.515395 0.764352 C\n0.382569 0.072316 0.725751 N\n0.117431 0.927684 0.225751 N\n0.882569 0.427684 0.274249 N\n0.617431 0.572316 0.774249 N\n0.254011 0.843676 0.887941 N\n0.245989 0.156324 0.387941 N\n0.754011 0.656324 0.112059 N\n0.745989 0.343676 0.612059 N\n0.232782 0.555989 0.946648 O\n0.267218 0.444011 0.446648 O\n0.732782 0.944011 0.053352 O\n0.767218 0.055989 0.553352 O\n0.100242 0.327029 0.880327 O\n0.399758 0.672971 0.380327 O\n0.600242 0.172971 0.119673 O\n0.899758 0.827029 0.619673 O\n0.232142 0.502426 0.753687 O\n0.267858 0.497574 0.253687 O\n0.732142 0.997574 0.246313 O\n0.767858 0.002426 0.746313 O\n0.403089 0.350862 0.872118 O\n0.096911 0.649138 0.372118 O\n0.903089 0.149138 0.127882 O\n0.596911 0.850862 0.627882 O\n0.912922 0.167653 0.378456 O\n0.587078 0.832347 0.878456 O\n0.412922 0.332347 0.621544 O\n0.087078 0.667653 0.121544 O\n0.603434 0.186625 0.393679 O\n0.896566 0.813375 0.893679 O\n0.103434 0.313375 0.606321 O\n0.396566 0.686625 0.106321 O\n0.883134 0.121371 0.921499 O\n0.616866 0.878629 0.421499 O\n0.383134 0.378629 0.078501 O\n0.116866 0.621371 0.578501 O\n0.173906 0.096271 0.010459 O\n0.326094 0.903729 0.510459 O\n0.673906 0.403729 0.989541 O\n0.826094 0.596271 0.489541 O\n0.548838 0.123433 0.917225 F\n0.951162 0.876567 0.417225 F\n0.048838 0.376567 0.082775 F\n0.451162 0.623433 0.582775 F\n",
"nsites": 104,
"nelements": 7,
"elements": [
"V",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P-V",
"density": 2.3057503935357175,
"density_atomic": 0.10557362544956952,
"volume": 985.0945210712574,
"volume_molar": 5.7042094882652865,
"formula_full": "V8 P4 H40 C8 N8 O32 F4",
"formula_reduced": "V2PH10C2N2O8F",
"formula_anonymous": "ABC2D2E2F8G10",
"energy": -679.6173537300001,
"energy_per_atom": -6.5347822474038475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.29735373,
"band_gap": 2.7561,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.373000Z",
"spacegroup": 19
},
{
"id": "mp-558582",
"created_at": "2022-09-04T14:44:21.138826Z",
"structure_string": "In2 P6 O18\n1.0\n3.343597 6.896999 0.000000\n-3.343597 6.896999 0.000000\n0.000000 5.947571 7.837221\nIn P O\n2 6 18\ndirect\n0.489098 0.015379 0.500722 In\n0.015379 0.489098 0.000722 In\n0.812456 0.979366 0.672064 P\n0.006123 0.205585 0.831872 P\n0.580608 0.436667 0.730146 P\n0.979366 0.812456 0.172064 P\n0.205585 0.006123 0.331872 P\n0.436667 0.580608 0.230146 P\n0.766821 0.394993 0.787558 O\n0.520605 0.669820 0.595579 O\n0.725828 0.250034 0.630878 O\n0.250034 0.725828 0.130878 O\n0.840057 0.873227 0.334609 O\n0.390821 0.388711 0.387944 O\n0.329998 0.093788 0.337132 O\n0.062912 0.170898 0.212070 O\n0.873227 0.840057 0.834609 O\n0.956178 0.639791 0.161848 O\n0.639791 0.956178 0.661848 O\n0.912748 0.050086 0.018878 O\n0.669820 0.520605 0.095579 O\n0.170898 0.062912 0.712070 O\n0.093788 0.329998 0.837132 O\n0.388711 0.390821 0.887944 O\n0.394993 0.766821 0.287558 O\n0.050086 0.912748 0.518878 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"In",
"P",
"O"
],
"chemical_system": "In-O-P",
"density": 3.231670875066621,
"density_atomic": 0.07192952111039934,
"volume": 361.46493954956975,
"volume_molar": 8.372279791432309,
"formula_full": "In2 P6 O18",
"formula_reduced": "In(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -193.22758883,
"energy_per_atom": -7.431830339615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.86158883,
"band_gap": 4.3778,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.249000Z",
"spacegroup": 9
},
{
"id": "mp-1099100",
"created_at": "2022-09-04T14:44:21.139674Z",
"structure_string": "Mg14 Cd1 C1\n1.0\n3.342597 -5.411670 0.000000\n3.342597 5.411670 0.000000\n0.000000 0.000000 9.618439\nMg Cd C\n14 1 1\ndirect\n0.839123 0.160877 0.000000 Mg\n0.338153 0.661847 0.000000 Mg\n0.367357 0.115994 0.500000 Mg\n0.324013 0.159422 0.000000 Mg\n0.884006 0.632643 0.500000 Mg\n0.840578 0.675987 0.000000 Mg\n0.180867 0.366930 0.288668 Mg\n0.180867 0.366930 0.711332 Mg\n0.633070 0.819133 0.288668 Mg\n0.633070 0.819133 0.711332 Mg\n0.662070 0.337930 0.244833 Mg\n0.662070 0.337930 0.755167 Mg\n0.166734 0.833266 0.258970 Mg\n0.166734 0.833266 0.741030 Mg\n0.848154 0.151846 0.500000 Cd\n0.273142 0.726858 0.500000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"C"
],
"chemical_system": "C-Cd-Mg",
"density": 2.217502394338753,
"density_atomic": 0.045980116482252274,
"volume": 347.97649993287405,
"volume_molar": 13.097271648549365,
"formula_full": "Mg14 Cd1 C1",
"formula_reduced": "Mg14CdC",
"formula_anonymous": "ABC14",
"energy": -29.06741058,
"energy_per_atom": -1.81671316125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.06741058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.839000Z",
"spacegroup": 38
},
{
"id": "mp-1297776",
"created_at": "2022-09-04T14:44:21.145757Z",
"structure_string": "Ba4 Y2 Cr6 O14\n1.0\n-3.930787 -4.033306 -0.000071\n3.931009 -0.000011 11.714764\n-3.930819 4.033338 -0.000067\nBa Y Cr O\n4 2 6 14\ndirect\n0.408947 0.817909 0.908958 Ba\n0.908945 0.817912 0.408954 Ba\n0.090073 0.180162 0.590079 Ba\n0.590071 0.180162 0.090081 Ba\n0.251115 0.502179 0.751094 Y\n0.751111 0.502181 0.251109 Y\n0.499425 0.998938 0.499445 Cr\n0.000292 0.000642 0.000304 Cr\n0.821787 0.643557 0.821788 Cr\n0.324201 0.648365 0.324189 Cr\n0.672748 0.345479 0.672742 Cr\n0.175540 0.351031 0.175527 Cr\n0.749933 0.002485 0.252488 O\n0.252472 0.002487 0.749952 O\n0.062888 0.621049 0.062867 O\n0.558207 0.621050 0.558200 O\n0.936901 0.378496 0.936892 O\n0.441629 0.378495 0.441614 O\n0.063616 0.622243 0.558630 O\n0.558644 0.622244 0.063613 O\n0.936102 0.376889 0.440840 O\n0.440844 0.376890 0.936090 O\n0.411776 0.823466 0.411783 O\n0.914681 0.829318 0.914700 O\n0.088794 0.177733 0.088801 O\n0.589256 0.178644 0.589264 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O-Y",
"density": 5.646476391660969,
"density_atomic": 0.06999518930148146,
"volume": 371.45409933836277,
"volume_molar": 8.603649508056321,
"formula_full": "Ba4 Y2 Cr6 O14",
"formula_reduced": "Ba2YCr3O7",
"formula_anonymous": "AB2C3D7",
"energy": -217.87119081,
"energy_per_atom": -8.379661185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.25919081,
"band_gap": 0.6379000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9895948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.225000Z",
"spacegroup": 25
},
{
"id": "mp-1186579",
"created_at": "2022-09-04T14:44:21.152305Z",
"structure_string": "Pm1 Eu1 Zn2\n1.0\n0.000000 3.682127 3.682127\n3.682127 0.000000 3.682127\n3.682127 3.682127 0.000000\nPm Eu Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Eu\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Eu",
"Zn"
],
"chemical_system": "Eu-Pm-Zn",
"density": 7.114515296272446,
"density_atomic": 0.040062099450778155,
"volume": 99.84499202081396,
"volume_molar": 15.032014903260464,
"formula_full": "Pm1 Eu1 Zn2",
"formula_reduced": "PmEuZn2",
"formula_anonymous": "ABC2",
"energy": -18.66777919,
"energy_per_atom": -4.6669447975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.66777919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1493843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.828000Z",
"spacegroup": 225
},
{
"id": "mp-1173071",
"created_at": "2022-09-04T14:44:21.154715Z",
"structure_string": "K4 Na2 Nb2 O4 F8\n1.0\n6.089543 0.000000 0.000000\n0.000000 6.089543 0.000000\n0.000000 0.000000 8.657782\nK Na Nb O F\n4 2 2 4 8\ndirect\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.220649 0.779351 0.000000 O\n0.279351 0.279351 0.500000 O\n0.720649 0.720649 0.500000 O\n0.779351 0.220649 0.000000 O\n0.736823 0.263177 0.500000 F\n0.000000 0.000000 0.235276 F\n0.000000 0.000000 0.764724 F\n0.236823 0.236823 0.000000 F\n0.500000 0.500000 0.735276 F\n0.500000 0.500000 0.264724 F\n0.763177 0.763177 0.000000 F\n0.263177 0.736823 0.500000 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"O",
"F"
],
"chemical_system": "F-K-Na-Nb-O",
"density": 3.1248734769862634,
"density_atomic": 0.0622951084804408,
"volume": 321.05249493673375,
"volume_molar": 9.66711657929099,
"formula_full": "K4 Na2 Nb2 O4 F8",
"formula_reduced": "K2NaNb(OF2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -122.00661934,
"energy_per_atom": -6.100330967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.56261934,
"band_gap": 2.4266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.282000Z",
"spacegroup": 136
},
{
"id": "mp-1195688",
"created_at": "2022-09-04T14:44:21.162820Z",
"structure_string": "Ba12 Zn8 B12 O36 F4\n1.0\n7.113990 0.000000 0.000000\n0.000000 8.517472 0.000000\n0.000000 0.000000 17.604505\nBa Zn B O F\n12 8 12 36 4\ndirect\n0.361013 0.794908 0.250000 Ba\n0.138987 0.294908 0.250000 Ba\n0.638987 0.205092 0.750000 Ba\n0.861013 0.705092 0.750000 Ba\n0.653931 0.448950 0.379248 Ba\n0.846069 0.948950 0.120752 Ba\n0.346069 0.551050 0.879248 Ba\n0.153931 0.051050 0.620752 Ba\n0.346069 0.551050 0.620752 Ba\n0.153931 0.051050 0.879248 Ba\n0.653931 0.448950 0.120752 Ba\n0.846069 0.948950 0.379248 Ba\n0.406338 0.071925 0.416811 Zn\n0.093662 0.571925 0.083189 Zn\n0.593662 0.928075 0.916811 Zn\n0.906338 0.428075 0.583189 Zn\n0.593662 0.928075 0.583189 Zn\n0.906338 0.428075 0.916811 Zn\n0.406338 0.071925 0.083189 Zn\n0.093662 0.571925 0.416811 Zn\n0.929239 0.686098 0.250000 B\n0.570761 0.186098 0.250000 B\n0.070761 0.313902 0.750000 B\n0.429239 0.813902 0.750000 B\n0.597121 0.243353 0.540088 B\n0.902879 0.743353 0.959912 B\n0.402879 0.756647 0.040088 B\n0.097121 0.256647 0.459912 B\n0.402879 0.756647 0.459912 B\n0.097121 0.256647 0.040088 B\n0.597121 0.243353 0.959912 B\n0.902879 0.743353 0.540088 B\n0.470903 0.847649 0.400374 O\n0.029097 0.347649 0.099626 O\n0.529097 0.152351 0.900374 O\n0.970903 0.652351 0.599626 O\n0.529097 0.152351 0.599626 O\n0.970903 0.652351 0.900374 O\n0.470903 0.847649 0.099626 O\n0.029097 0.347649 0.400374 O\n0.615549 0.184252 0.467241 O\n0.884451 0.684252 0.032759 O\n0.384451 0.815748 0.967241 O\n0.115549 0.315748 0.532759 O\n0.384451 0.815748 0.532759 O\n0.115549 0.315748 0.967241 O\n0.615549 0.184252 0.032759 O\n0.884451 0.684252 0.467241 O\n0.746816 0.739684 0.250000 O\n0.753184 0.239684 0.250000 O\n0.253184 0.260316 0.750000 O\n0.246816 0.760316 0.750000 O\n0.146371 0.100557 0.446404 O\n0.353629 0.600557 0.053596 O\n0.853629 0.899443 0.946404 O\n0.646371 0.399443 0.553596 O\n0.853629 0.899443 0.553596 O\n0.646371 0.399443 0.946404 O\n0.146371 0.100557 0.053596 O\n0.353629 0.600557 0.446404 O\n0.030309 0.662256 0.316991 O\n0.469691 0.162256 0.183009 O\n0.969691 0.337744 0.816991 O\n0.530309 0.837744 0.683009 O\n0.969691 0.337744 0.683009 O\n0.530309 0.837744 0.816991 O\n0.030309 0.662256 0.183009 O\n0.469691 0.162256 0.316991 O\n0.434293 0.492867 0.250000 F\n0.065707 0.992867 0.250000 F\n0.565707 0.507133 0.750000 F\n0.934293 0.007133 0.750000 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-O-Zn",
"density": 4.59674122899647,
"density_atomic": 0.06749703775162155,
"volume": 1066.713479559631,
"volume_molar": 8.922081561802056,
"formula_full": "Ba12 Zn8 B12 O36 F4",
"formula_reduced": "Ba3Zn2B3O9F",
"formula_anonymous": "AB2C3D3E9",
"energy": -508.26476543,
"energy_per_atom": -7.059232853194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.68476543,
"band_gap": 3.3811,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.497000Z",
"spacegroup": 62
},
{
"id": "mp-977349",
"created_at": "2022-09-04T14:44:21.176370Z",
"structure_string": "Np2 Pa6\n1.0\n3.093105 -5.357416 0.000000\n3.093105 5.357416 0.000000\n0.000000 0.000000 5.602749\nNp Pa\n2 6\ndirect\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n0.832259 0.167741 0.750000 Pa\n0.335483 0.167741 0.750000 Pa\n0.832259 0.664517 0.750000 Pa\n0.167741 0.832259 0.250000 Pa\n0.167741 0.335483 0.250000 Pa\n0.664517 0.832259 0.250000 Pa\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Np",
"Pa"
],
"chemical_system": "Np-Pa",
"density": 16.63531806913997,
"density_atomic": 0.04308328314961587,
"volume": 185.68687006090732,
"volume_molar": 13.977905859882672,
"formula_full": "Np2 Pa6",
"formula_reduced": "NpPa3",
"formula_anonymous": "AB3",
"energy": -80.89079698,
"energy_per_atom": -10.1113496225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.89079698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0131519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.546000Z",
"spacegroup": 194
},
{
"id": "mp-1106081",
"created_at": "2022-09-04T14:44:21.147377Z",
"structure_string": "Na4 Se2 O10\n1.0\n6.705645 0.000000 0.000000\n-3.352822 5.092791 0.000000\n0.000000 0.000000 9.473754\nNa Se O\n4 2 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.669101 0.338201 0.750000 Na\n0.330899 0.661799 0.250000 Na\n0.217596 0.435192 0.750000 Se\n0.782404 0.564808 0.250000 Se\n0.085107 0.170213 0.250000 O\n0.914893 0.829787 0.750000 O\n0.961717 0.305331 0.866046 O\n0.656386 0.694669 0.133954 O\n0.961717 0.305331 0.633954 O\n0.656386 0.694669 0.366046 O\n0.038283 0.694669 0.133954 O\n0.343614 0.305331 0.866046 O\n0.038283 0.694669 0.366046 O\n0.343614 0.305331 0.633954 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Se",
"O"
],
"chemical_system": "Na-O-Se",
"density": 2.1036814359824794,
"density_atomic": 0.04945400489373208,
"volume": 323.53294812788516,
"volume_molar": 12.177255963274392,
"formula_full": "Na4 Se2 O10",
"formula_reduced": "Na2SeO5",
"formula_anonymous": "AB2C5",
"energy": -74.90902100000001,
"energy_per_atom": -4.681813812500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.039021,
"band_gap": 0.2617,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.951000Z",
"spacegroup": 63
},
{
"id": "mp-573318",
"created_at": "2022-09-04T14:44:21.148649Z",
"structure_string": "Mn2 Pt1 C12 O12\n1.0\n6.690016 0.000000 0.000000\n0.513296 7.539303 0.000000\n1.093371 3.441314 9.538986\nMn Pt C O\n2 1 12 12\ndirect\n0.207286 0.113354 0.730807 Mn\n0.792714 0.886646 0.269193 Mn\n0.000000 0.000000 0.000000 Pt\n0.974687 0.252511 0.669704 C\n0.344598 0.189861 0.559344 C\n0.421278 0.961441 0.814219 C\n0.894477 0.250393 0.966817 C\n0.578722 0.038559 0.185781 C\n0.655402 0.810139 0.440656 C\n0.902483 0.091809 0.293021 C\n0.025313 0.747489 0.330296 C\n0.105523 0.749607 0.033183 C\n0.704902 0.693652 0.216949 C\n0.295098 0.306348 0.783051 C\n0.097517 0.908191 0.706979 C\n0.565154 0.762934 0.550068 O\n0.434846 0.237066 0.449932 O\n0.970484 0.216133 0.313140 O\n0.354421 0.426254 0.813112 O\n0.170161 0.597284 0.054409 O\n0.559226 0.870420 0.862014 O\n0.440774 0.129580 0.137986 O\n0.830679 0.337818 0.627183 O\n0.029516 0.783867 0.686860 O\n0.169321 0.662182 0.372817 O\n0.645579 0.573746 0.186888 O\n0.829839 0.402716 0.945591 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Mn",
"Pt",
"C",
"O"
],
"chemical_system": "C-Mn-O-Pt",
"density": 2.212593509576882,
"density_atomic": 0.056118131013674556,
"volume": 481.12792625650326,
"volume_molar": 10.73118553882801,
"formula_full": "Mn2 Pt1 C12 O12",
"formula_reduced": "Mn2Pt(CO)12",
"formula_anonymous": "AB2C12D12",
"energy": -215.83422626,
"energy_per_atom": -7.993860231851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.25422626,
"band_gap": 1.7822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.086000Z",
"spacegroup": 2
},
{
"id": "mp-1105332",
"created_at": "2022-09-04T14:44:21.164134Z",
"structure_string": "Tb2 Cr2 Te2 O12\n1.0\n-2.597891 -4.500311 0.000085\n-2.598438 4.500627 -0.000170\n-0.000165 0.000286 -9.848512\nTb Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.333221 0.666611 0.250000 Cr\n0.666779 0.333389 0.750000 Cr\n0.333232 0.666616 0.750000 Te\n0.666768 0.333384 0.250000 Te\n0.366137 0.356097 0.139788 O\n0.643949 0.010042 0.139774 O\n0.990009 0.633901 0.139794 O\n0.633863 0.643903 0.860212 O\n0.356051 0.989958 0.860226 O\n0.009991 0.366099 0.860206 O\n0.643949 0.633907 0.360226 O\n0.366137 0.010040 0.360212 O\n0.990009 0.356108 0.360206 O\n0.356051 0.366093 0.639774 O\n0.633863 0.989960 0.639788 O\n0.009991 0.643892 0.639794 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Tb",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-O-Tb-Te",
"density": 6.265585836501033,
"density_atomic": 0.0781533275971975,
"volume": 230.3164887971509,
"volume_molar": 7.70554619380781,
"formula_full": "Tb2 Cr2 Te2 O12",
"formula_reduced": "TbCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -139.98589936,
"energy_per_atom": -7.776994408888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.74389936,
"band_gap": 2.6885,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.049000Z",
"spacegroup": 163
}
]
}