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=1710",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=1708",
"results": [
{
"id": "mp-560455",
"created_at": "2022-09-04T14:46:14.219363Z",
"structure_string": "Eu8 Cu8 Mo16 O64\n1.0\n10.065020 0.000000 0.000000\n0.000000 10.582649 0.000000\n0.000000 0.000000 15.076846\nEu Cu Mo O\n8 8 16 64\ndirect\n0.275535 0.966282 0.398467 Eu\n0.775535 0.533718 0.398467 Eu\n0.775535 0.033718 0.101533 Eu\n0.724465 0.533718 0.898467 Eu\n0.224465 0.966282 0.898467 Eu\n0.275535 0.466282 0.101533 Eu\n0.224465 0.466282 0.601533 Eu\n0.724465 0.033718 0.601533 Eu\n0.197652 0.816117 0.700449 Cu\n0.302348 0.316117 0.299551 Cu\n0.802348 0.683883 0.200449 Cu\n0.697652 0.183883 0.799551 Cu\n0.697652 0.683883 0.700449 Cu\n0.802348 0.183883 0.299551 Cu\n0.197652 0.316117 0.799551 Cu\n0.302348 0.816117 0.200449 Cu\n0.668591 0.896394 0.345423 Mo\n0.331409 0.603606 0.845423 Mo\n0.500401 0.277576 0.443487 Mo\n0.000401 0.222424 0.443487 Mo\n0.499599 0.722424 0.556513 Mo\n0.831409 0.896394 0.845423 Mo\n0.499599 0.222424 0.943487 Mo\n0.000401 0.722424 0.056513 Mo\n0.168591 0.603606 0.345423 Mo\n0.999599 0.277576 0.943487 Mo\n0.168591 0.103606 0.154577 Mo\n0.331409 0.103606 0.654577 Mo\n0.999599 0.777576 0.556513 Mo\n0.668591 0.396394 0.154577 Mo\n0.831409 0.396394 0.654577 Mo\n0.500401 0.777576 0.056513 Mo\n0.403087 0.116632 0.876823 O\n0.493864 0.909971 0.332802 O\n0.747913 0.014360 0.775396 O\n0.752087 0.514360 0.224604 O\n0.589699 0.136088 0.024915 O\n0.790601 0.420661 0.541794 O\n0.615421 0.809732 0.631388 O\n0.752087 0.014360 0.275396 O\n0.290601 0.579339 0.958206 O\n0.107821 0.833696 0.005255 O\n0.096913 0.116632 0.376823 O\n0.115421 0.690268 0.631388 O\n0.607821 0.666304 0.005255 O\n0.247913 0.985640 0.724604 O\n0.506136 0.590029 0.832802 O\n0.892179 0.166304 0.994745 O\n0.727274 0.238728 0.185519 O\n0.709399 0.920661 0.458206 O\n0.884579 0.809732 0.131388 O\n0.790601 0.920661 0.958206 O\n0.903087 0.883368 0.623177 O\n0.252087 0.485640 0.275396 O\n0.384579 0.190268 0.368612 O\n0.596913 0.883368 0.123177 O\n0.096913 0.616632 0.123177 O\n0.410301 0.363912 0.524915 O\n0.089699 0.863912 0.475085 O\n0.252087 0.985640 0.224604 O\n0.993864 0.590029 0.332802 O\n0.589699 0.636088 0.475085 O\n0.615421 0.309732 0.868612 O\n0.993864 0.090029 0.167198 O\n0.910301 0.636088 0.975085 O\n0.910301 0.136088 0.524915 O\n0.272726 0.761272 0.814481 O\n0.089699 0.363912 0.024915 O\n0.403087 0.616632 0.623177 O\n0.607821 0.166304 0.494745 O\n0.107821 0.333696 0.494745 O\n0.006136 0.909971 0.832802 O\n0.709399 0.420661 0.041794 O\n0.392179 0.333696 0.994745 O\n0.247913 0.485640 0.775396 O\n0.006136 0.409971 0.667198 O\n0.884579 0.309732 0.368612 O\n0.384579 0.690268 0.131388 O\n0.903087 0.383368 0.876823 O\n0.727274 0.738728 0.314481 O\n0.227274 0.261272 0.185519 O\n0.493864 0.409971 0.167198 O\n0.772726 0.238728 0.685519 O\n0.892179 0.666304 0.505255 O\n0.227274 0.761272 0.314481 O\n0.747913 0.514360 0.724604 O\n0.209399 0.579339 0.458206 O\n0.209399 0.079339 0.041794 O\n0.772726 0.738728 0.814481 O\n0.596913 0.383368 0.376823 O\n0.392179 0.833696 0.505255 O\n0.115421 0.190268 0.868612 O\n0.272726 0.261272 0.685519 O\n0.290601 0.079339 0.541794 O\n0.506136 0.090029 0.667198 O\n0.410301 0.863912 0.975085 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Eu",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Eu-Mo-O",
"density": 4.428798415462001,
"density_atomic": 0.05977942042057347,
"volume": 1605.9038265108536,
"volume_molar": 10.073936344032271,
"formula_full": "Eu8 Cu8 Mo16 O64",
"formula_reduced": "EuCu(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -810.0201016000001,
"energy_per_atom": -8.437709391666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -714.8201016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.8776092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.429000Z",
"spacegroup": 61
},
{
"id": "mp-561228",
"created_at": "2022-09-04T14:46:14.227460Z",
"structure_string": "Rb16 Te32 O92\n1.0\n7.427775 0.000000 0.000000\n0.000000 14.922836 0.000000\n0.000000 0.000000 20.297703\nRb Te O\n16 32 92\ndirect\n0.121837 0.250832 0.071555 Rb\n0.621376 0.505772 0.313435 Rb\n0.621837 0.750832 0.428445 Rb\n0.120703 0.502811 0.174771 Rb\n0.121376 0.494228 0.686565 Rb\n0.120703 0.997189 0.674771 Rb\n0.121459 0.757134 0.062850 Rb\n0.621459 0.242866 0.937150 Rb\n0.620703 0.002811 0.325229 Rb\n0.121376 0.005772 0.186565 Rb\n0.121459 0.742866 0.562850 Rb\n0.621837 0.749168 0.928445 Rb\n0.620703 0.497189 0.825229 Rb\n0.121837 0.249168 0.571555 Rb\n0.621459 0.257134 0.437150 Rb\n0.621376 0.994228 0.813435 Rb\n0.869676 0.000023 0.499921 Te\n0.620399 0.381879 0.128421 Te\n0.620974 0.123256 0.135473 Te\n0.620145 0.628305 0.122566 Te\n0.120145 0.128305 0.377434 Te\n0.620974 0.376744 0.635473 Te\n0.120974 0.623256 0.364527 Te\n0.620931 0.872620 0.107879 Te\n0.871174 0.000017 0.000064 Te\n0.120931 0.372620 0.392121 Te\n0.369676 0.500023 0.000079 Te\n0.370805 0.761296 0.243898 Te\n0.120399 0.618121 0.871579 Te\n0.371174 0.500017 0.499936 Te\n0.871174 0.499983 0.500064 Te\n0.870805 0.238704 0.756102 Te\n0.120931 0.127380 0.892121 Te\n0.120145 0.371695 0.877434 Te\n0.370398 0.260940 0.256193 Te\n0.120974 0.876744 0.864527 Te\n0.370398 0.239060 0.756193 Te\n0.371174 0.999983 0.999936 Te\n0.120399 0.881879 0.371579 Te\n0.870805 0.261296 0.256102 Te\n0.870398 0.760940 0.243807 Te\n0.870398 0.739060 0.743807 Te\n0.620931 0.627380 0.607879 Te\n0.869676 0.499977 0.999921 Te\n0.369676 0.999977 0.500079 Te\n0.620145 0.871695 0.622566 Te\n0.620399 0.118121 0.628421 Te\n0.370805 0.738704 0.743898 Te\n0.120727 0.729137 0.217680 O\n0.932276 0.154771 0.313075 O\n0.620152 0.747587 0.081058 O\n0.363121 0.679724 0.316135 O\n0.808814 0.845472 0.686706 O\n0.805430 0.135326 0.701330 O\n0.120727 0.770863 0.717680 O\n0.305430 0.864674 0.298670 O\n0.420641 0.048507 0.087045 O\n0.363121 0.820276 0.816135 O\n0.120152 0.252413 0.918942 O\n0.920641 0.548507 0.412955 O\n0.935583 0.635817 0.798688 O\n0.310026 0.395780 0.941327 O\n0.619714 0.508275 0.160962 O\n0.308814 0.154528 0.313294 O\n0.888090 0.422689 0.073637 O\n0.119714 0.491725 0.839038 O\n0.354795 0.160594 0.830644 O\n0.121239 0.526053 0.531536 O\n0.810026 0.895780 0.558673 O\n0.810026 0.604220 0.058673 O\n0.821873 0.451321 0.587138 O\n0.620727 0.229137 0.282320 O\n0.120242 0.777373 0.919534 O\n0.351778 0.422595 0.073719 O\n0.932276 0.345229 0.813075 O\n0.620152 0.752413 0.581058 O\n0.620242 0.277373 0.580466 O\n0.321873 0.548679 0.412862 O\n0.378245 0.179034 0.184166 O\n0.308051 0.380481 0.467753 O\n0.808051 0.880481 0.032247 O\n0.435583 0.135817 0.701312 O\n0.386711 0.839808 0.169492 O\n0.808814 0.654528 0.186706 O\n0.886711 0.160192 0.830508 O\n0.432276 0.654771 0.186925 O\n0.620706 0.708966 0.769083 O\n0.308814 0.345472 0.813294 O\n0.308051 0.119519 0.967753 O\n0.886711 0.339808 0.330508 O\n0.920641 0.951493 0.912955 O\n0.929339 0.104211 0.441052 O\n0.821873 0.048679 0.087138 O\n0.619714 0.991725 0.660962 O\n0.621239 0.473947 0.468464 O\n0.429339 0.604211 0.058948 O\n0.420641 0.451493 0.587045 O\n0.378245 0.320966 0.684166 O\n0.620727 0.270863 0.782320 O\n0.119741 0.956736 0.511255 O\n0.621239 0.026053 0.968464 O\n0.854795 0.660594 0.669356 O\n0.808051 0.619519 0.532247 O\n0.619741 0.456736 0.988745 O\n0.386711 0.660192 0.669492 O\n0.119741 0.543264 0.011255 O\n0.434422 0.880479 0.032071 O\n0.805430 0.364674 0.201330 O\n0.851778 0.577405 0.926281 O\n0.878245 0.820966 0.815834 O\n0.934422 0.119521 0.967929 O\n0.119714 0.008275 0.339038 O\n0.351778 0.077405 0.573719 O\n0.934422 0.380479 0.467929 O\n0.888090 0.077311 0.573637 O\n0.429339 0.895789 0.558948 O\n0.863121 0.179724 0.183865 O\n0.310026 0.104220 0.441327 O\n0.388090 0.922689 0.426363 O\n0.435583 0.364183 0.201312 O\n0.354795 0.339406 0.330644 O\n0.120152 0.247587 0.418942 O\n0.863121 0.320276 0.683865 O\n0.619741 0.043264 0.488745 O\n0.854795 0.839406 0.169356 O\n0.620706 0.791034 0.269083 O\n0.120706 0.291034 0.230917 O\n0.620242 0.222627 0.080466 O\n0.851778 0.922595 0.426281 O\n0.120706 0.208966 0.730917 O\n0.388090 0.577311 0.926363 O\n0.929339 0.395789 0.941052 O\n0.120242 0.722627 0.419534 O\n0.321873 0.951321 0.912862 O\n0.434422 0.619521 0.532071 O\n0.121239 0.973947 0.031536 O\n0.305430 0.635326 0.798670 O\n0.878245 0.679034 0.315834 O\n0.935583 0.864183 0.298688 O\n0.432276 0.845229 0.686925 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Rb",
"Te",
"O"
],
"chemical_system": "O-Rb-Te",
"density": 5.109321051122153,
"density_atomic": 0.06222587843776973,
"volume": 2249.8677964025833,
"volume_molar": 9.677871829519557,
"formula_full": "Rb16 Te32 O92",
"formula_reduced": "Rb4Te8O23",
"formula_anonymous": "A4B8C23",
"energy": -800.7176830599999,
"energy_per_atom": -5.719412021857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -737.51368306,
"band_gap": 1.1452,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.099000Z",
"spacegroup": 62
},
{
"id": "mp-5735",
"created_at": "2022-09-04T14:46:14.241365Z",
"structure_string": "Ba2 Tb2 O6\n1.0\n-3.116854 3.154279 4.436645\n3.116854 -3.154279 4.436645\n3.116854 3.154279 -4.436645\nBa Tb O\n2 2 6\ndirect\n0.739097 0.250000 0.489097 Ba\n0.260903 0.750000 0.510903 Ba\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.297925 0.297925 0.500000 O\n0.702075 0.202075 0.000000 O\n0.702075 0.702075 0.500000 O\n0.297925 0.797925 0.000000 O\n0.832768 0.750000 0.082768 O\n0.167232 0.250000 0.917232 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Tb",
"O"
],
"chemical_system": "Ba-O-Tb",
"density": 6.5527334264151404,
"density_atomic": 0.05731506176281509,
"volume": 174.47420786847704,
"volume_molar": 10.507082387734682,
"formula_full": "Ba2 Tb2 O6",
"formula_reduced": "BaTbO3",
"formula_anonymous": "ABC3",
"energy": -74.03501586,
"energy_per_atom": -7.403501586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.91301586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9952547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.728000Z",
"spacegroup": 74
},
{
"id": "mp-983062",
"created_at": "2022-09-04T14:46:14.252810Z",
"structure_string": "K3 Cd1\n1.0\n0.000000 4.685085 4.685085\n4.685085 0.000000 4.685085\n4.685085 4.685085 0.000000\nK Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Cd"
],
"chemical_system": "Cd-K",
"density": 1.8545512025177564,
"density_atomic": 0.019448117600895307,
"volume": 205.67543255784597,
"volume_molar": 30.965160143430882,
"formula_full": "K3 Cd1",
"formula_reduced": "K3Cd",
"formula_anonymous": "AB3",
"energy": -4.14184849,
"energy_per_atom": -1.0354621225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.14184849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.034000Z",
"spacegroup": 225
},
{
"id": "mp-760248",
"created_at": "2022-09-04T14:46:14.297254Z",
"structure_string": "Li2 Fe4 B4 O12\n1.0\n5.217219 0.000000 0.000000\n-2.552402 4.570071 0.000000\n-0.262191 -0.216565 10.292462\nLi Fe B O\n2 4 4 12\ndirect\n0.667955 0.650589 0.651553 Li\n0.346498 0.352246 0.916123 Li\n0.999225 0.664363 0.366114 Fe\n0.319771 0.005802 0.135890 Fe\n0.679994 0.998922 0.892118 Fe\n0.999815 0.327431 0.628274 Fe\n0.998490 0.336611 0.125123 B\n0.662408 0.001526 0.389898 B\n0.338307 0.996821 0.627813 B\n0.008376 0.668119 0.863715 B\n0.895158 0.278425 0.434082 O\n0.731581 0.100015 0.088508 O\n0.001026 0.584740 0.182010 O\n0.398523 0.985010 0.354283 O\n0.737794 0.653802 0.849900 O\n0.706002 0.766583 0.391241 O\n0.324713 0.252595 0.634266 O\n0.257127 0.342077 0.102073 O\n0.601269 0.996203 0.655535 O\n0.029074 0.415672 0.825320 O\n0.253407 0.916199 0.909233 O\n0.084593 0.732293 0.596167 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.197190549735855,
"density_atomic": 0.08964816286126158,
"volume": 245.40380190553302,
"volume_molar": 6.717528355064892,
"formula_full": "Li2 Fe4 B4 O12",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -173.35446318,
"energy_per_atom": -7.879748326363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.08646318,
"band_gap": 0.8361000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.000381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.336000Z",
"spacegroup": 1
},
{
"id": "mp-1217427",
"created_at": "2022-09-04T14:46:14.282868Z",
"structure_string": "Ti3 Fe2 Bi6 O18\n1.0\n2.786229 2.870700 0.000000\n-2.786229 2.870700 0.000000\n0.000000 2.587632 24.533152\nTi Fe Bi O\n3 2 6 18\ndirect\n0.437029 0.437029 0.165688 Ti\n0.681930 0.681930 0.664273 Ti\n0.348834 0.348834 0.332705 Ti\n0.508352 0.508352 0.001191 Fe\n0.594244 0.594244 0.834376 Fe\n0.040809 0.040809 0.074252 Bi\n0.133938 0.133938 0.907975 Bi\n0.890708 0.890708 0.445453 Bi\n0.332825 0.332825 0.547832 Bi\n0.950044 0.950044 0.251668 Bi\n0.213862 0.213862 0.743847 Bi\n0.629354 0.146775 0.678389 O\n0.820926 0.305651 0.319997 O\n0.305651 0.820926 0.319997 O\n0.146775 0.629354 0.678389 O\n0.540322 0.072407 0.841380 O\n0.891990 0.376204 0.166554 O\n0.376204 0.891990 0.166554 O\n0.072407 0.540322 0.841380 O\n0.683799 0.683799 0.592675 O\n0.275895 0.275895 0.405676 O\n0.587802 0.587802 0.754766 O\n0.334717 0.334717 0.244743 O\n0.308713 0.810502 0.498217 O\n0.810502 0.308713 0.498217 O\n0.507254 0.507254 0.920503 O\n0.417820 0.417820 0.086735 O\n0.458321 0.986773 0.008283 O\n0.986773 0.458321 0.008283 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Ti",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O-Ti",
"density": 7.604112033054422,
"density_atomic": 0.073894146137749,
"volume": 392.4532796676472,
"volume_molar": 8.149685834076612,
"formula_full": "Ti3 Fe2 Bi6 O18",
"formula_reduced": "Ti3Fe2(BiO3)6",
"formula_anonymous": "A2B3C6D18",
"energy": -216.94545956,
"energy_per_atom": -7.480877915862068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.06745956,
"band_gap": 1.577,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.402000Z",
"spacegroup": 8
},
{
"id": "mp-1209705",
"created_at": "2022-09-04T14:46:14.288907Z",
"structure_string": "Sm4 Cl12 O12\n1.0\n4.789787 0.000000 0.000000\n0.000000 8.770477 0.000000\n0.000000 0.000000 16.430993\nSm Cl O\n4 12 12\ndirect\n0.560743 0.750000 0.021971 Sm\n0.439257 0.250000 0.978029 Sm\n0.060743 0.250000 0.478029 Sm\n0.939257 0.750000 0.521971 Sm\n0.772257 0.038114 0.579855 Cl\n0.227743 0.961886 0.420145 Cl\n0.272257 0.961886 0.920145 Cl\n0.227743 0.538114 0.420145 Cl\n0.727743 0.038114 0.079855 Cl\n0.772257 0.461886 0.579855 Cl\n0.727743 0.461886 0.079855 Cl\n0.272257 0.538114 0.920145 Cl\n0.157331 0.750000 0.667752 Cl\n0.842669 0.250000 0.332248 Cl\n0.657331 0.250000 0.832248 Cl\n0.342669 0.750000 0.167752 Cl\n0.748182 0.679449 0.821853 O\n0.251818 0.320551 0.178147 O\n0.248182 0.320551 0.678147 O\n0.251818 0.179449 0.178147 O\n0.751818 0.679449 0.321853 O\n0.748182 0.820551 0.821853 O\n0.751818 0.820551 0.321853 O\n0.248182 0.179449 0.678147 O\n0.426123 0.750000 0.514681 O\n0.573877 0.250000 0.485319 O\n0.926123 0.250000 0.985319 O\n0.073877 0.750000 0.014681 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Cl",
"O"
],
"chemical_system": "Cl-O-Sm",
"density": 2.9322624049782364,
"density_atomic": 0.0405653106155354,
"volume": 690.2449303389968,
"volume_molar": 14.845543319206548,
"formula_full": "Sm4 Cl12 O12",
"formula_reduced": "Sm(ClO)3",
"formula_anonymous": "AB3C3",
"energy": -129.37043434999998,
"energy_per_atom": -4.6203726553571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.43843435,
"band_gap": 0.2595999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.514000Z",
"spacegroup": 62
},
{
"id": "mp-24067",
"created_at": "2022-09-04T14:46:14.290242Z",
"structure_string": "V6 H8 N2 O16\n1.0\n8.582155 0.000000 0.000000\n0.000000 5.098553 0.000000\n0.000000 0.902004 8.002293\nV H N O\n6 8 2 16\ndirect\n0.250000 0.422998 0.426653 V\n0.750000 0.577002 0.573347 V\n0.054996 0.937892 0.320387 V\n0.554996 0.062108 0.679613 V\n0.945004 0.062108 0.679613 V\n0.445004 0.937892 0.320387 V\n0.346441 0.544674 0.873736 H\n0.846441 0.455326 0.126264 H\n0.653559 0.455326 0.126264 H\n0.153559 0.544674 0.873736 H\n0.750000 0.499743 0.943257 H\n0.250000 0.500257 0.056743 H\n0.750000 0.742679 0.068763 H\n0.250000 0.257321 0.931237 H\n0.250000 0.458765 0.934223 N\n0.750000 0.541235 0.065777 N\n0.563131 0.064402 0.173775 O\n0.250000 0.610099 0.577591 O\n0.063131 0.935598 0.826225 O\n0.899045 0.389934 0.723042 O\n0.600955 0.389934 0.723042 O\n0.100955 0.610066 0.276958 O\n0.750000 0.389901 0.422409 O\n0.087938 0.179333 0.494882 O\n0.412062 0.179333 0.494882 O\n0.912062 0.820667 0.505118 O\n0.250000 0.079286 0.249281 O\n0.750000 0.920714 0.750719 O\n0.436869 0.935598 0.826225 O\n0.936869 0.064402 0.173775 O\n0.399045 0.610066 0.276958 O\n0.587938 0.820667 0.505118 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"V",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-V",
"density": 2.834565327059226,
"density_atomic": 0.09138864482798222,
"volume": 350.1529107935951,
"volume_molar": 6.589594113508603,
"formula_full": "V6 H8 N2 O16",
"formula_reduced": "V3H4NO8",
"formula_anonymous": "AB3C4D8",
"energy": -234.14096809,
"energy_per_atom": -7.3169052528125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.22696809,
"band_gap": 2.1322,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.440000Z",
"spacegroup": 11
},
{
"id": "mp-1019719",
"created_at": "2022-09-04T14:46:14.292608Z",
"structure_string": "Cs8 Si16 B8 O48\n1.0\n-6.593376 6.593376 6.540656\n6.593376 -6.593376 6.540656\n6.593376 6.593376 -6.540656\nCs Si B O\n8 16 8 48\ndirect\n0.373473 0.373473 0.246945 Cs\n0.626527 0.873473 0.000000 Cs\n0.123473 0.623473 0.746945 Cs\n0.376527 0.123473 0.500000 Cs\n0.876527 0.376527 0.253055 Cs\n0.623473 0.876527 0.500000 Cs\n0.126527 0.126527 0.753055 Cs\n0.873473 0.626527 0.000000 Cs\n0.905111 0.130185 0.957408 Si\n0.672777 0.630185 0.225074 Si\n0.880185 0.155111 0.457408 Si\n0.197703 0.655111 0.274926 Si\n0.344889 0.619815 0.542592 Si\n0.577223 0.119815 0.274926 Si\n0.369815 0.594889 0.042592 Si\n0.052297 0.094889 0.225074 Si\n0.405111 0.447703 0.774926 Si\n0.172777 0.947702 0.042592 Si\n0.380185 0.922777 0.725074 Si\n0.697702 0.422777 0.542592 Si\n0.844889 0.302297 0.725074 Si\n0.077223 0.802297 0.457408 Si\n0.869815 0.827223 0.774926 Si\n0.552297 0.327223 0.957408 Si\n0.585611 0.585611 0.671223 B\n0.414389 0.085611 0.000000 B\n0.335611 0.835611 0.171223 B\n0.164389 0.335611 0.500000 B\n0.664389 0.164389 0.828777 B\n0.835611 0.664389 0.500000 B\n0.914389 0.914389 0.328777 B\n0.085611 0.414389 0.000000 B\n0.234667 0.466673 0.024856 O\n0.941817 0.966673 0.232006 O\n0.216673 0.484667 0.524856 O\n0.459811 0.984667 0.267994 O\n0.015333 0.283327 0.475144 O\n0.308183 0.783327 0.267994 O\n0.033327 0.265333 0.975144 O\n0.790189 0.765333 0.232006 O\n0.734667 0.709811 0.767994 O\n0.441817 0.209811 0.975144 O\n0.716673 0.191817 0.732006 O\n0.959811 0.691817 0.475144 O\n0.515333 0.040189 0.732006 O\n0.808183 0.540189 0.524856 O\n0.533327 0.558183 0.767994 O\n0.290189 0.058183 0.024856 O\n0.952505 0.121861 0.106368 O\n0.515493 0.621861 0.169356 O\n0.871861 0.202505 0.606368 O\n0.096137 0.702505 0.330644 O\n0.297495 0.628139 0.393632 O\n0.734507 0.128139 0.330644 O\n0.378139 0.547495 0.893632 O\n0.153863 0.047495 0.169356 O\n0.452505 0.346137 0.830644 O\n0.015493 0.846137 0.893632 O\n0.371861 0.765493 0.669356 O\n0.596137 0.265493 0.393632 O\n0.797495 0.403863 0.669356 O\n0.234507 0.903863 0.606368 O\n0.878139 0.984507 0.830644 O\n0.653863 0.484507 0.106368 O\n0.082878 0.504961 0.125473 O\n0.879488 0.004961 0.422082 O\n0.254961 0.332878 0.625473 O\n0.207405 0.832878 0.077918 O\n0.167122 0.245039 0.374527 O\n0.370512 0.745039 0.077918 O\n0.995039 0.417122 0.874527 O\n0.042595 0.917122 0.422082 O\n0.582878 0.457405 0.577918 O\n0.379488 0.957405 0.874527 O\n0.754961 0.129488 0.922082 O\n0.707405 0.629488 0.374527 O\n0.667122 0.292595 0.922082 O\n0.870512 0.792595 0.625473 O\n0.495039 0.620512 0.577918 O\n0.542595 0.120512 0.125473 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cs",
"Si",
"B",
"O"
],
"chemical_system": "B-Cs-O-Si",
"density": 3.4559174704891134,
"density_atomic": 0.07033848361706008,
"volume": 1137.3574732651273,
"volume_molar": 8.561658498050667,
"formula_full": "Cs8 Si16 B8 O48",
"formula_reduced": "CsSi2BO6",
"formula_anonymous": "ABC2D6",
"energy": -629.20725809,
"energy_per_atom": -7.865090726125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.23125809,
"band_gap": 5.3314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.691000Z",
"spacegroup": 142
},
{
"id": "mp-770688",
"created_at": "2022-09-04T14:46:14.292897Z",
"structure_string": "Li8 Cr2 O10\n1.0\n2.915259 4.377811 0.000000\n-2.915259 4.377811 0.000000\n0.000000 1.073346 7.842986\nLi Cr O\n8 2 10\ndirect\n0.637095 0.965039 0.647982 Li\n0.965039 0.637095 0.147982 Li\n0.780001 0.433595 0.555514 Li\n0.433595 0.780001 0.055514 Li\n0.566405 0.219999 0.944486 Li\n0.219999 0.566405 0.444486 Li\n0.034961 0.362905 0.852018 Li\n0.362905 0.034961 0.352018 Li\n0.171347 0.828653 0.750000 Cr\n0.828653 0.171347 0.250000 Cr\n0.989238 0.646748 0.659418 O\n0.646748 0.989238 0.159418 O\n0.409588 0.767747 0.572473 O\n0.767747 0.409588 0.072473 O\n0.871322 0.128678 0.750000 O\n0.128678 0.871322 0.250000 O\n0.232253 0.590412 0.927527 O\n0.590412 0.232253 0.427527 O\n0.353252 0.010762 0.840582 O\n0.010762 0.353252 0.340582 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.6502916795237175,
"density_atomic": 0.09990435201104815,
"volume": 200.1914791238349,
"volume_molar": 6.0279063311816765,
"formula_full": "Li8 Cr2 O10",
"formula_reduced": "Li4CrO5",
"formula_anonymous": "AB4C5",
"energy": -125.24775923,
"energy_per_atom": -6.2623879615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.37975923,
"band_gap": 1.1333000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.752000Z",
"spacegroup": 15
},
{
"id": "mp-1187576",
"created_at": "2022-09-04T14:46:14.317262Z",
"structure_string": "Yb1 Nd1 O3\n1.0\n4.162970 0.000000 0.000000\n0.000000 4.162970 0.000000\n0.000000 0.000000 4.162970\nYb Nd O\n1 1 3\ndirect\n0.499998 0.499998 0.499998 Yb\n0.000000 0.000000 0.000000 Nd\n0.499998 0.499998 0.000000 O\n0.499998 0.000000 0.499998 O\n0.000000 0.499998 0.499998 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Nd",
"O"
],
"chemical_system": "Nd-O-Yb",
"density": 8.407471151446897,
"density_atomic": 0.06930429671133213,
"volume": 72.14559900703006,
"volume_molar": 8.689419048697024,
"formula_full": "Yb1 Nd1 O3",
"formula_reduced": "YbNdO3",
"formula_anonymous": "ABC3",
"energy": -34.712189,
"energy_per_atom": -6.9424378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.651189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.001000Z",
"spacegroup": 221
},
{
"id": "mp-434",
"created_at": "2022-09-04T14:46:14.337400Z",
"structure_string": "Sr2 Au4\n1.0\n-2.420105 3.820429 4.159766\n2.420105 -3.820429 4.159766\n2.420105 3.820429 -4.159766\nSr Au\n2 4\ndirect\n0.715786 0.465786 0.250000 Sr\n0.284214 0.534214 0.750000 Sr\n0.295105 0.835482 0.459623 Au\n0.704895 0.164518 0.540377 Au\n0.875859 0.835482 0.040377 Au\n0.124141 0.164518 0.959623 Au\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Au"
],
"chemical_system": "Au-Sr",
"density": 10.395564472295773,
"density_atomic": 0.03900102456820957,
"volume": 153.84211226314056,
"volume_molar": 15.44098091440591,
"formula_full": "Sr2 Au4",
"formula_reduced": "SrAu2",
"formula_anonymous": "AB2",
"energy": -20.8996686,
"energy_per_atom": -3.4832780999999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.8996686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.917000Z",
"spacegroup": 74
}
]
}