HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12167",
"results": [
{
"id": "mp-759920",
"created_at": "2022-09-04T14:47:01.480465Z",
"structure_string": "Ti15 O24\n1.0\n5.523659 0.000000 0.000000\n0.833006 9.036315 0.000000\n0.825168 3.323040 8.412685\nTi O\n15 24\ndirect\n0.323355 0.071167 0.068825 Ti\n0.800172 0.593017 0.069738 Ti\n0.696189 0.174291 0.174107 Ti\n0.190151 0.672819 0.173307 Ti\n0.694753 0.421325 0.422306 Ti\n0.804425 0.067285 0.592194 Ti\n0.809549 0.826381 0.319977 Ti\n0.306696 0.324884 0.326581 Ti\n0.192112 0.173941 0.672830 Ti\n0.802459 0.321810 0.831856 Ti\n0.694375 0.673421 0.674328 Ti\n0.192979 0.924894 0.423308 Ti\n0.308193 0.577429 0.577490 Ti\n0.316736 0.836702 0.830171 Ti\n0.192176 0.423924 0.925800 Ti\n0.843000 0.377723 0.032511 O\n0.002593 0.032095 0.216872 O\n0.342579 0.279503 0.127047 O\n0.839286 0.766399 0.141237 O\n0.001096 0.466224 0.280239 O\n0.325415 0.872844 0.033542 O\n0.656779 0.215275 0.378869 O\n0.500961 0.528845 0.219452 O\n0.841271 0.280951 0.627572 O\n0.501050 0.967657 0.280787 O\n0.657584 0.624244 0.469591 O\n0.149212 0.127581 0.466876 O\n0.846339 0.874224 0.530379 O\n0.344729 0.376278 0.529464 O\n0.000847 0.532148 0.720200 O\n0.491296 0.035339 0.708314 O\n0.157595 0.720022 0.374860 O\n0.349979 0.782545 0.625623 O\n0.498567 0.468366 0.780069 O\n0.026155 0.966814 0.767106 O\n0.643160 0.140653 0.969365 O\n0.650633 0.708050 0.872106 O\n0.154166 0.220939 0.874744 O\n0.159477 0.629013 0.967380 O\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.357868671012422,
"density_atomic": 0.09287776536573977,
"volume": 419.9067435184665,
"volume_molar": 6.4839423475421105,
"formula_full": "Ti15 O24",
"formula_reduced": "Ti5O8",
"formula_anonymous": "A5B8",
"energy": -367.3936998,
"energy_per_atom": -9.420351276923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.90569980000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.193907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.076000Z",
"spacegroup": 1
},
{
"id": "mp-1223740",
"created_at": "2022-09-04T14:47:01.331013Z",
"structure_string": "K4 H16 Pb4 I12 O8\n1.0\n4.628733 0.000000 0.000000\n0.000000 10.393478 0.000000\n0.000000 0.000000 22.909779\nK H Pb I O\n4 16 4 12 8\ndirect\n0.249723 0.361194 0.799327 K\n0.249723 0.861194 0.700673 K\n0.749723 0.638806 0.200673 K\n0.749723 0.138806 0.299327 K\n0.749626 0.417732 0.906750 H\n0.749626 0.917732 0.593250 H\n0.249626 0.582268 0.093250 H\n0.249626 0.082268 0.406750 H\n0.750621 0.530003 0.862168 H\n0.750621 0.030003 0.637832 H\n0.250621 0.469997 0.137832 H\n0.250621 0.969997 0.362168 H\n0.753328 0.354884 0.007478 H\n0.753328 0.854884 0.492522 H\n0.253328 0.645116 0.992522 H\n0.253328 0.145116 0.507478 H\n0.572313 0.481110 0.996311 H\n0.072313 0.518890 0.003689 H\n0.072313 0.018890 0.496311 H\n0.572313 0.981110 0.503689 H\n0.750020 0.957873 0.905100 Pb\n0.750020 0.457873 0.594900 Pb\n0.250020 0.042127 0.094900 Pb\n0.250020 0.542127 0.405100 Pb\n0.748556 0.843143 0.048533 I\n0.748556 0.343143 0.451467 I\n0.248556 0.156857 0.951467 I\n0.248556 0.656857 0.548533 I\n0.248930 0.751690 0.869420 I\n0.248930 0.251690 0.630580 I\n0.748930 0.248310 0.130580 I\n0.748930 0.748310 0.369420 I\n0.749921 0.083327 0.783836 I\n0.749921 0.583327 0.716164 I\n0.249921 0.916673 0.216164 I\n0.249921 0.416673 0.283836 I\n0.749136 0.435866 0.864185 O\n0.749136 0.935866 0.635815 O\n0.249136 0.564134 0.135815 O\n0.249136 0.064134 0.364185 O\n0.756526 0.435972 0.985780 O\n0.756526 0.935972 0.514220 O\n0.256526 0.564028 0.014220 O\n0.256526 0.064028 0.485780 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"H",
"Pb",
"I",
"O"
],
"chemical_system": "H-I-K-O-Pb",
"density": 3.9958242124343557,
"density_atomic": 0.03992167415599732,
"volume": 1102.1581867550512,
"volume_molar": 15.084890319148379,
"formula_full": "K4 H16 Pb4 I12 O8",
"formula_reduced": "KH4PbI3O2",
"formula_anonymous": "ABC2D3E4",
"energy": -186.00634617,
"energy_per_atom": -4.227416958409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.96234617,
"band_gap": 2.7564,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.580000Z",
"spacegroup": 33
},
{
"id": "mp-1113384",
"created_at": "2022-09-04T14:47:01.333087Z",
"structure_string": "Rb2 Ga1 Hg1 Br6\n1.0\n0.000000 5.546088 5.546088\n5.546088 0.000000 5.546088\n5.546088 5.546088 0.000000\nRb Ga Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.763105 0.236895 0.236895 Br\n0.236895 0.236895 0.763105 Br\n0.236895 0.763105 0.763105 Br\n0.236895 0.763105 0.236895 Br\n0.763105 0.236895 0.763105 Br\n0.763105 0.763105 0.236895 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ga",
"Hg",
"Br"
],
"chemical_system": "Br-Ga-Hg-Rb",
"density": 4.480887613498941,
"density_atomic": 0.029309589475733696,
"volume": 341.18526321493874,
"volume_molar": 20.546656803180113,
"formula_full": "Rb2 Ga1 Hg1 Br6",
"formula_reduced": "Rb2GaHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -28.94548667,
"energy_per_atom": -2.894548667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.74148667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.872000Z",
"spacegroup": 225
},
{
"id": "mp-777542",
"created_at": "2022-09-04T14:47:01.342489Z",
"structure_string": "Fe10 O6 F14\n1.0\n15.624872 0.000000 0.000000\n0.000000 4.821853 0.000000\n0.000000 0.125822 4.820731\nFe O F\n10 6 14\ndirect\n0.398466 0.020909 0.980057 Fe\n0.601534 0.020909 0.980057 Fe\n0.807188 0.959446 0.019702 Fe\n0.000000 0.979115 0.971212 Fe\n0.192812 0.959446 0.019702 Fe\n0.500000 0.476922 0.523518 Fe\n0.894815 0.525749 0.508067 Fe\n0.699434 0.496674 0.495555 Fe\n0.105185 0.525749 0.508067 Fe\n0.300566 0.496674 0.495555 Fe\n0.900263 0.816218 0.817339 O\n0.099737 0.816218 0.817339 O\n0.791007 0.688894 0.309750 O\n0.208993 0.688894 0.309750 O\n0.397794 0.322640 0.675522 O\n0.602206 0.322640 0.675522 O\n0.500000 0.803820 0.786720 F\n0.703727 0.798384 0.801631 F\n0.296273 0.798384 0.801631 F\n0.402336 0.701834 0.296981 F\n0.597664 0.701834 0.296981 F\n0.000000 0.712871 0.296487 F\n0.791949 0.286171 0.715812 F\n0.000000 0.309651 0.695714 F\n0.208051 0.286171 0.715812 F\n0.500000 0.214051 0.196173 F\n0.901864 0.190757 0.196229 F\n0.705178 0.194108 0.198442 F\n0.294822 0.194108 0.198442 F\n0.098136 0.190757 0.196229 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.208174304543202,
"density_atomic": 0.08259959577274614,
"volume": 363.1979033231364,
"volume_molar": 7.290762991829331,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.99362168,
"energy_per_atom": -6.933120722666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.84362168,
"band_gap": 0.8976999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.9995789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.557000Z",
"spacegroup": 6
},
{
"id": "mp-1273464",
"created_at": "2022-09-04T14:47:01.344565Z",
"structure_string": "Li4 Fe6 Sn2 O16\n1.0\n-2.969756 5.166438 0.038142\n-2.987870 -1.660372 9.598166\n3.106020 5.245972 0.082469\nLi Fe Sn O\n4 6 2 16\ndirect\n0.313252 0.564236 0.364943 Li\n0.821269 0.063946 0.363230 Li\n0.187083 0.935856 0.634274 Li\n0.678663 0.436061 0.637385 Li\n0.250229 0.750281 0.999731 Fe\n0.750039 0.749978 0.999550 Fe\n0.993617 0.499144 0.001073 Fe\n0.749948 0.249934 0.000235 Fe\n0.249764 0.250113 0.000513 Fe\n0.506223 0.000736 0.999197 Fe\n0.749998 0.749722 0.499933 Sn\n0.249925 0.250289 0.500285 Sn\n0.086809 0.633943 0.798066 O\n0.604451 0.134493 0.802451 O\n0.413145 0.866588 0.201382 O\n0.895780 0.364754 0.198008 O\n0.875473 0.859571 0.226390 O\n0.406453 0.361235 0.231485 O\n0.110407 0.622089 0.225446 O\n0.622971 0.127708 0.219724 O\n0.651877 0.631670 0.226189 O\n0.161084 0.129253 0.226827 O\n0.848918 0.867766 0.772657 O\n0.337963 0.371475 0.774592 O\n0.389374 0.877218 0.773868 O\n0.877132 0.372677 0.780204 O\n0.624157 0.640375 0.773782 O\n0.093996 0.138892 0.768581 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.664279861479357,
"density_atomic": 0.09185351712991408,
"volume": 304.8331830385752,
"volume_molar": 6.556244059204087,
"formula_full": "Li4 Fe6 Sn2 O16",
"formula_reduced": "Li2Fe3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -196.42755745,
"energy_per_atom": -7.0152699089285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.89955745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7091479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.790000Z",
"spacegroup": 15
},
{
"id": "mp-1197241",
"created_at": "2022-09-04T14:47:01.349666Z",
"structure_string": "Gd8 Ni2 B26\n1.0\n7.357506 0.000000 0.000000\n0.000000 7.357506 0.000000\n0.000000 0.000000 6.980206\nGd Ni B\n8 2 26\ndirect\n0.685443 0.180050 0.500000 Gd\n0.314557 0.819950 0.500000 Gd\n0.185443 0.319950 0.000000 Gd\n0.814557 0.680050 0.000000 Gd\n0.819950 0.685443 0.500000 Gd\n0.180050 0.314557 0.500000 Gd\n0.680050 0.185443 0.000000 Gd\n0.319950 0.814557 0.000000 Gd\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.906851 0.406851 0.250000 B\n0.093149 0.593149 0.250000 B\n0.406851 0.093149 0.750000 B\n0.593149 0.906851 0.750000 B\n0.593149 0.906851 0.250000 B\n0.406851 0.093149 0.250000 B\n0.906851 0.406851 0.750000 B\n0.093149 0.593149 0.750000 B\n0.539912 0.669947 0.244038 B\n0.460088 0.330053 0.244038 B\n0.039912 0.830053 0.744038 B\n0.960088 0.169947 0.744038 B\n0.330053 0.539912 0.244038 B\n0.669947 0.460088 0.244038 B\n0.169947 0.039912 0.744038 B\n0.830053 0.960088 0.744038 B\n0.460088 0.330053 0.755962 B\n0.539912 0.669947 0.755962 B\n0.960088 0.169947 0.255962 B\n0.039912 0.830053 0.255962 B\n0.669947 0.460088 0.755962 B\n0.330053 0.539912 0.755962 B\n0.830053 0.960088 0.255962 B\n0.169947 0.039912 0.255962 B\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Gd",
"Ni",
"B"
],
"chemical_system": "B-Gd-Ni",
"density": 7.279539666153617,
"density_atomic": 0.0952736955233001,
"volume": 377.85875526572653,
"volume_molar": 6.3208850322461005,
"formula_full": "Gd8 Ni2 B26",
"formula_reduced": "Gd4NiB13",
"formula_anonymous": "AB4C13",
"energy": -313.18957782,
"energy_per_atom": -8.699710495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.18957782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.7824462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.991000Z",
"spacegroup": 128
},
{
"id": "mp-1073021",
"created_at": "2022-09-04T14:47:01.355466Z",
"structure_string": "Mg8 Si12\n1.0\n3.769164 0.000000 0.000000\n1.820331 5.884079 0.000000\n1.842995 1.559560 17.239627\nMg Si\n8 12\ndirect\n0.292590 0.993070 0.241389 Mg\n0.042996 0.924426 0.756798 Mg\n0.392744 0.938745 0.057937 Mg\n0.865149 0.162457 0.911698 Mg\n0.779559 0.466298 0.745112 Mg\n0.570585 0.434725 0.249368 Mg\n0.920034 0.391055 0.566097 Mg\n0.428922 0.521381 0.419473 Mg\n0.721386 0.367292 0.045726 Si\n0.041273 0.656402 0.985825 Si\n0.184237 0.359776 0.133386 Si\n0.550376 0.804349 0.886673 Si\n0.456996 0.203556 0.670381 Si\n0.896183 0.703528 0.314359 Si\n0.227644 0.789482 0.543119 Si\n0.122161 0.112328 0.447410 Si\n0.666818 0.827031 0.628317 Si\n0.682143 0.076098 0.364448 Si\n0.950773 0.743998 0.171040 Si\n0.207293 0.523980 0.861383 Si\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3081986844098834,
"density_atomic": 0.05230926299844874,
"volume": 382.3414602609314,
"volume_molar": 11.512570460376377,
"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -74.99629525,
"energy_per_atom": -3.7498147625000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.84829525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.942000Z",
"spacegroup": 1
},
{
"id": "mp-1096761",
"created_at": "2022-09-04T14:47:01.360339Z",
"structure_string": "K1 Rb2 Na1\n1.0\n-7.847777 8.597362 11.123070\n7.847777 -8.597362 11.123070\n7.847777 8.597362 -11.123070\nK Rb Na\n1 2 1\ndirect\n0.500000 0.000000 0.500000 K\n0.228982 0.000000 0.228982 Rb\n0.771018 0.000000 0.771018 Rb\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Rb",
"Na"
],
"chemical_system": "K-Na-Rb",
"density": 0.1288999073123344,
"density_atomic": 0.001332488478020395,
"volume": 3001.902129722413,
"volume_molar": 451.9469293233038,
"formula_full": "K1 Rb2 Na1",
"formula_reduced": "KRb2Na",
"formula_anonymous": "ABC2",
"energy": -2.3038454,
"energy_per_atom": -0.57596135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.3038454,
"band_gap": 0.0781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.010000Z",
"spacegroup": 71
},
{
"id": "mp-1215503",
"created_at": "2022-09-04T14:47:02.778272Z",
"structure_string": "Zn1 Sn1 As2\n1.0\n6.961386 -2.104613 0.000000\n6.961386 2.104613 0.000000\n6.325106 0.000000 3.589335\nZn Sn As\n1 1 2\ndirect\n0.634887 0.634887 0.634887 Zn\n0.116954 0.116954 0.116954 Sn\n0.990380 0.990380 0.990380 As\n0.507780 0.507780 0.507780 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"As"
],
"chemical_system": "As-Sn-Zn",
"density": 5.272716937680636,
"density_atomic": 0.03803190133173409,
"volume": 105.17486267935733,
"volume_molar": 15.834445686719018,
"formula_full": "Zn1 Sn1 As2",
"formula_reduced": "ZnSnAs2",
"formula_anonymous": "ABC2",
"energy": -15.20362238,
"energy_per_atom": -3.800905595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.20362238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.412000Z",
"spacegroup": 160
},
{
"id": "mp-1042407",
"created_at": "2022-09-04T14:47:01.367891Z",
"structure_string": "Cu6 W12 O42\n1.0\n9.325025 0.000000 0.000000\n0.000000 10.686638 0.000000\n0.000000 0.648605 11.799476\nCu W O\n6 12 42\ndirect\n0.932158 0.412073 0.195126 Cu\n0.067842 0.587927 0.804874 Cu\n0.430292 0.250000 0.500000 Cu\n0.932158 0.087927 0.804874 Cu\n0.569708 0.750000 0.500000 Cu\n0.067842 0.912073 0.195126 Cu\n0.208618 0.290828 0.840972 W\n0.752123 0.381077 0.831654 W\n0.247877 0.881077 0.831654 W\n0.791382 0.790828 0.840972 W\n0.297027 0.961368 0.531607 W\n0.752123 0.118923 0.168346 W\n0.702973 0.461368 0.531607 W\n0.247877 0.618923 0.168346 W\n0.297027 0.538632 0.468393 W\n0.702973 0.038632 0.468393 W\n0.791382 0.709172 0.159028 W\n0.208618 0.209172 0.159028 W\n0.792327 0.957797 0.803308 O\n0.791399 0.284984 0.166514 O\n0.820042 0.750000 0.000000 O\n0.869631 0.102460 0.497792 O\n0.360832 0.589653 0.055283 O\n0.928630 0.712791 0.761605 O\n0.334388 0.937710 0.690432 O\n0.130369 0.602460 0.497792 O\n0.713575 0.874589 0.516662 O\n0.360832 0.910347 0.944717 O\n0.713575 0.625411 0.483338 O\n0.433065 0.877980 0.453301 O\n0.917633 0.031845 0.150404 O\n0.071370 0.212791 0.761605 O\n0.665612 0.062290 0.309568 O\n0.334388 0.562290 0.309568 O\n0.928630 0.787209 0.238395 O\n0.639168 0.410347 0.944717 O\n0.207673 0.457797 0.803308 O\n0.566935 0.122020 0.546699 O\n0.374283 0.267039 0.201582 O\n0.286425 0.125411 0.483338 O\n0.082367 0.531845 0.150404 O\n0.286425 0.374589 0.516662 O\n0.869631 0.397540 0.502208 O\n0.566935 0.377980 0.453301 O\n0.130369 0.897540 0.502208 O\n0.625717 0.767039 0.201582 O\n0.625717 0.732961 0.798418 O\n0.082367 0.968155 0.849596 O\n0.071370 0.287209 0.238395 O\n0.792327 0.542203 0.196692 O\n0.179958 0.250000 0.000000 O\n0.208601 0.784984 0.166514 O\n0.639168 0.089653 0.055283 O\n0.917633 0.468155 0.849596 O\n0.207673 0.042203 0.196692 O\n0.791399 0.215016 0.833486 O\n0.433065 0.622020 0.546699 O\n0.665612 0.437710 0.690432 O\n0.208601 0.715016 0.833486 O\n0.374283 0.232961 0.798418 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-W",
"density": 4.6028170560710056,
"density_atomic": 0.05102669335760722,
"volume": 1175.8551466289557,
"volume_molar": 11.801942010616685,
"formula_full": "Cu6 W12 O42",
"formula_reduced": "CuW2O7",
"formula_anonymous": "AB2C7",
"energy": -490.0602618500001,
"energy_per_atom": -8.167671030833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.95026185,
"band_gap": 0.3526000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0030487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.498000Z",
"spacegroup": 13
},
{
"id": "mp-768198",
"created_at": "2022-09-04T14:47:01.370739Z",
"structure_string": "Li2 Ce2 P2 C2 O14\n1.0\n7.000202 0.000000 0.000000\n0.000000 5.226608 0.000000\n0.000000 0.548165 9.123653\nLi Ce P C O\n2 2 2 2 14\ndirect\n0.505406 0.759725 0.802751 Li\n0.005406 0.240275 0.197249 Li\n0.238674 0.219934 0.657497 Ce\n0.738674 0.780066 0.342503 Ce\n0.740613 0.277596 0.580215 P\n0.240613 0.722404 0.419785 P\n0.265025 0.273797 0.950681 C\n0.765025 0.726203 0.049319 C\n0.717457 0.694834 0.921562 O\n0.270800 0.046624 0.891835 O\n0.303698 0.465221 0.851513 O\n0.921922 0.211717 0.670485 O\n0.564361 0.144061 0.651752 O\n0.264624 0.806595 0.580686 O\n0.709573 0.573449 0.566811 O\n0.209573 0.426551 0.433189 O\n0.764624 0.193405 0.419314 O\n0.064361 0.855939 0.348248 O\n0.421922 0.788283 0.329515 O\n0.803698 0.534779 0.148487 O\n0.770800 0.953376 0.108165 O\n0.217457 0.305166 0.078438 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ce",
"P",
"C",
"O"
],
"chemical_system": "C-Ce-Li-O-P",
"density": 3.0049714988919214,
"density_atomic": 0.0659057672414139,
"volume": 333.80993683623524,
"volume_molar": 9.137501939611445,
"formula_full": "Li2 Ce2 P2 C2 O14",
"formula_reduced": "LiCePCO7",
"formula_anonymous": "ABCDE7",
"energy": -174.43893304,
"energy_per_atom": -7.929042410909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.82093304,
"band_gap": 1.6015,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.216000Z",
"spacegroup": 4
},
{
"id": "mp-1181563",
"created_at": "2022-09-04T14:47:01.371397Z",
"structure_string": "Eu2 Mn5 Al12\n1.0\n4.549675 2.626756 4.369437\n-4.549675 2.626756 4.369437\n0.000000 -5.253513 4.369437\nEu Mn Al\n2 5 12\ndirect\n0.657134 0.657134 0.657134 Eu\n0.342866 0.342866 0.342866 Eu\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.902421 0.902421 0.902421 Mn\n0.097579 0.097579 0.097579 Mn\n0.282424 0.717576 0.000000 Al\n0.717576 0.000000 0.282424 Al\n0.000000 0.282424 0.717576 Al\n0.282424 0.000000 0.717576 Al\n0.000000 0.717576 0.282424 Al\n0.717576 0.282424 0.000000 Al\n0.335815 0.335815 0.879037 Al\n0.335815 0.879037 0.335815 Al\n0.879037 0.335815 0.335815 Al\n0.664185 0.664185 0.120963 Al\n0.664185 0.120963 0.664185 Al\n0.120963 0.664185 0.664185 Al\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Eu",
"Mn",
"Al"
],
"chemical_system": "Al-Eu-Mn",
"density": 4.782662064369798,
"density_atomic": 0.06064244543100794,
"volume": 313.31190332052216,
"volume_molar": 9.930570439893136,
"formula_full": "Eu2 Mn5 Al12",
"formula_reduced": "Eu2Mn5Al12",
"formula_anonymous": "A2B5C12",
"energy": -116.24092556,
"energy_per_atom": -6.117943450526315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.24092556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.599397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.396000Z",
"spacegroup": 166
}
]
}