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_theoretical&page=146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=144",
"results": [
{
"id": "mp-2628",
"created_at": "2022-09-04T14:39:17.865358Z",
"structure_string": "Dy2 Co4\n1.0\n0.000000 3.583437 3.583437\n3.583437 0.000000 3.583437\n3.583437 3.583437 0.000000\nDy Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Dy\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Dy",
"Co"
],
"chemical_system": "Co-Dy",
"density": 10.117558551536249,
"density_atomic": 0.06519614754744556,
"volume": 92.02997762457646,
"volume_molar": 9.236957989914165,
"formula_full": "Dy2 Co4",
"formula_reduced": "DyCo2",
"formula_anonymous": "AB2",
"energy": -38.86974264,
"energy_per_atom": -6.478290439999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.86974264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7291722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.261000Z",
"spacegroup": 227
},
{
"id": "mp-510635",
"created_at": "2022-09-04T14:39:18.078520Z",
"structure_string": "K2 Na4 Li2 Ti4 Fe4 Si16 O48\n1.0\n6.404942 8.293112 0.000000\n-6.404942 8.293112 0.000000\n0.000000 4.328299 9.125070\nK Na Li Ti Fe Si O\n2 4 2 4 4 16 48\ndirect\n0.584019 0.418172 0.254871 K\n0.418172 0.584019 0.754871 K\n0.534903 0.938247 0.311954 Na\n0.938247 0.534903 0.811954 Na\n0.463021 0.058922 0.710547 Na\n0.058922 0.463021 0.210547 Na\n0.061454 0.933076 0.265074 Li\n0.933076 0.061454 0.765074 Li\n0.330805 0.983207 0.110374 Ti\n0.983207 0.330805 0.610374 Ti\n0.860198 0.962153 0.122307 Ti\n0.962153 0.860198 0.622307 Ti\n0.656337 0.020967 0.907218 Fe\n0.020967 0.656337 0.407218 Fe\n0.147901 0.029420 0.892753 Fe\n0.029420 0.147901 0.392753 Fe\n0.448257 0.260249 0.066393 Si\n0.260249 0.448257 0.566393 Si\n0.548772 0.740601 0.947583 Si\n0.740601 0.548772 0.447583 Si\n0.248952 0.705162 0.088234 Si\n0.705162 0.248952 0.588234 Si\n0.754126 0.289508 0.921589 Si\n0.289508 0.754126 0.421589 Si\n0.756909 0.703450 0.116442 Si\n0.703450 0.756909 0.616442 Si\n0.248928 0.294454 0.895193 Si\n0.294454 0.248928 0.395193 Si\n0.958978 0.253854 0.084637 Si\n0.253854 0.958978 0.584637 Si\n0.040566 0.748866 0.922880 Si\n0.748866 0.040566 0.422880 Si\n0.992747 0.093040 0.077200 O\n0.093040 0.992747 0.577200 O\n0.992665 0.906404 0.935308 O\n0.906404 0.992665 0.435308 O\n0.222286 0.870801 0.075539 O\n0.870801 0.222286 0.575539 O\n0.787182 0.125529 0.938850 O\n0.125529 0.787182 0.438850 O\n0.728318 0.055248 0.264775 O\n0.055248 0.728318 0.764775 O\n0.279330 0.945215 0.736564 O\n0.945215 0.279330 0.236564 O\n0.197448 0.060436 0.229281 O\n0.060436 0.197448 0.729281 O\n0.826347 0.928836 0.747057 O\n0.928836 0.826347 0.247057 O\n0.722309 0.866404 0.106488 O\n0.866404 0.722309 0.606488 O\n0.290408 0.130858 0.914226 O\n0.130858 0.290408 0.414226 O\n0.921482 0.653308 0.044278 O\n0.653308 0.921482 0.544278 O\n0.082112 0.340095 0.956597 O\n0.340095 0.082112 0.456597 O\n0.475489 0.095842 0.084238 O\n0.095842 0.475489 0.584238 O\n0.510960 0.901428 0.939526 O\n0.901428 0.510960 0.439526 O\n0.670466 0.662459 0.031334 O\n0.662459 0.670466 0.531334 O\n0.328898 0.343017 0.981473 O\n0.343017 0.328898 0.481473 O\n0.392528 0.292116 0.226671 O\n0.292116 0.392528 0.726671 O\n0.607298 0.713144 0.784673 O\n0.713144 0.607298 0.284673 O\n0.387104 0.820697 0.257926 O\n0.820697 0.387104 0.757926 O\n0.606581 0.185819 0.745699 O\n0.185819 0.606581 0.245699 O\n0.417662 0.656768 0.027975 O\n0.656768 0.417662 0.527975 O\n0.585207 0.336063 0.980231 O\n0.336063 0.585207 0.480231 O\n0.818272 0.329953 0.030291 O\n0.329953 0.818272 0.530291 O\n0.184592 0.679997 0.968905 O\n0.679997 0.184592 0.468905 O\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Na",
"Li",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-Li-Na-O-Si-Ti",
"density": 3.111141651106303,
"density_atomic": 0.0825260492343658,
"volume": 969.3908861771383,
"volume_molar": 7.297260460024831,
"formula_full": "K2 Na4 Li2 Ti4 Fe4 Si16 O48",
"formula_reduced": "KNa2LiTi2Fe2(SiO3)8",
"formula_anonymous": "ABC2D2E2F8G24",
"energy": -641.33223616,
"energy_per_atom": -8.016652952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.33223616,
"band_gap": 2.0557,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.126000Z",
"spacegroup": 9
},
{
"id": "mp-13069",
"created_at": "2022-09-04T14:39:18.079098Z",
"structure_string": "Er1 Al2 Ge2\n1.0\n2.142395 -3.710738 0.000000\n2.142395 3.710738 0.000000\n0.000000 0.000000 6.534801\nEr Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.351391 Al\n0.333333 0.666667 0.648609 Al\n0.666667 0.333333 0.744815 Ge\n0.333333 0.666667 0.255185 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Er",
"Al",
"Ge"
],
"chemical_system": "Al-Er-Ge",
"density": 5.857379158667042,
"density_atomic": 0.048122458213414494,
"volume": 103.90159159837377,
"volume_molar": 12.514200195868806,
"formula_full": "Er1 Al2 Ge2",
"formula_reduced": "Er(AlGe)2",
"formula_anonymous": "AB2C2",
"energy": -23.27062749,
"energy_per_atom": -4.654125498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.27062749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0218529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.737000Z",
"spacegroup": 164
},
{
"id": "mp-31383",
"created_at": "2022-09-04T14:39:18.090648Z",
"structure_string": "Hf6 Co1 Bi2\n1.0\n3.937237 -6.819494 0.000000\n3.937237 6.819494 0.000000\n0.000000 0.000000 3.616625\nHf Co Bi\n6 1 2\ndirect\n0.612807 0.000000 0.500000 Hf\n0.387193 0.387193 0.500000 Hf\n0.000000 0.612807 0.500000 Hf\n0.234316 0.000000 0.000000 Hf\n0.765684 0.765684 0.000000 Hf\n0.000000 0.234316 0.000000 Hf\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.000000 Bi\n0.666667 0.333333 0.000000 Bi\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hf",
"Co",
"Bi"
],
"chemical_system": "Bi-Co-Hf",
"density": 13.23415732812772,
"density_atomic": 0.04634099179851731,
"volume": 194.21250281242268,
"volume_molar": 12.995278103203391,
"formula_full": "Hf6 Co1 Bi2",
"formula_reduced": "Hf6CoBi2",
"formula_anonymous": "AB2C6",
"energy": -76.88401612,
"energy_per_atom": -8.542668457777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.88401612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0180486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.106000Z",
"spacegroup": 189
},
{
"id": "mp-557364",
"created_at": "2022-09-04T14:39:18.110535Z",
"structure_string": "Cd8 B16 F64\n1.0\n8.918437 0.000000 0.000000\n0.000000 9.289391 0.000000\n0.000000 0.000000 13.490340\nCd B F\n8 16 64\ndirect\n0.782245 0.532375 0.604332 Cd\n0.217755 0.967625 0.104332 Cd\n0.717755 0.032375 0.395668 Cd\n0.282245 0.467625 0.895668 Cd\n0.217755 0.467625 0.395668 Cd\n0.282245 0.967625 0.604332 Cd\n0.717755 0.532375 0.104332 Cd\n0.782245 0.032375 0.895668 Cd\n0.996949 0.721842 0.941845 B\n0.182113 0.605372 0.658258 B\n0.817887 0.394628 0.341742 B\n0.182113 0.105372 0.841742 B\n0.003051 0.278158 0.058155 B\n0.682113 0.894628 0.658258 B\n0.496949 0.278158 0.558155 B\n0.682113 0.394628 0.841742 B\n0.503051 0.721842 0.441845 B\n0.317887 0.105372 0.341742 B\n0.317887 0.605372 0.158258 B\n0.817887 0.894628 0.158258 B\n0.003051 0.778158 0.441845 B\n0.496949 0.778158 0.941845 B\n0.996949 0.221842 0.558155 B\n0.503051 0.221842 0.058155 B\n0.975024 0.413827 0.332124 F\n0.257539 0.510703 0.723981 F\n0.422133 0.625110 0.380546 F\n0.920944 0.644091 0.016135 F\n0.727740 0.423736 0.940148 F\n0.475024 0.586173 0.167876 F\n0.757539 0.989297 0.723981 F\n0.077867 0.625110 0.880546 F\n0.395200 0.698903 0.882254 F\n0.272260 0.076264 0.440148 F\n0.742461 0.489297 0.276019 F\n0.742461 0.989297 0.223981 F\n0.104800 0.198903 0.117746 F\n0.579056 0.644091 0.516135 F\n0.278776 0.249435 0.317202 F\n0.079056 0.855909 0.516135 F\n0.401627 0.820185 0.486702 F\n0.420944 0.855909 0.016135 F\n0.975024 0.913827 0.167876 F\n0.721224 0.250565 0.817202 F\n0.920944 0.144091 0.483865 F\n0.901627 0.179815 0.013298 F\n0.278776 0.749435 0.182798 F\n0.475024 0.086173 0.332124 F\n0.895200 0.301097 0.617746 F\n0.221224 0.249435 0.817202 F\n0.227740 0.576264 0.559852 F\n0.422133 0.125110 0.119454 F\n0.524976 0.413827 0.832124 F\n0.727740 0.923736 0.559852 F\n0.778776 0.250565 0.317202 F\n0.104800 0.698903 0.382254 F\n0.604800 0.801097 0.382254 F\n0.024976 0.086173 0.832124 F\n0.772260 0.423736 0.440148 F\n0.077867 0.125110 0.619454 F\n0.901627 0.679815 0.486702 F\n0.227740 0.076264 0.940148 F\n0.242461 0.010703 0.276019 F\n0.577867 0.874890 0.880546 F\n0.079056 0.355909 0.983865 F\n0.577867 0.374890 0.619454 F\n0.272260 0.576264 0.059852 F\n0.098373 0.320185 0.513298 F\n0.604800 0.301097 0.117746 F\n0.895200 0.801097 0.882254 F\n0.395200 0.198903 0.617746 F\n0.221224 0.749435 0.682798 F\n0.598373 0.679815 0.986702 F\n0.598373 0.179815 0.513298 F\n0.922133 0.374890 0.119454 F\n0.098373 0.820185 0.986702 F\n0.922133 0.874890 0.380546 F\n0.420944 0.355909 0.483865 F\n0.721224 0.750565 0.682798 F\n0.242461 0.510703 0.223981 F\n0.257539 0.010703 0.776019 F\n0.579056 0.144091 0.983865 F\n0.401627 0.320185 0.013298 F\n0.524976 0.913827 0.667876 F\n0.772260 0.923736 0.059852 F\n0.778776 0.750565 0.182798 F\n0.024976 0.586173 0.667876 F\n0.757539 0.489297 0.776019 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Cd",
"B",
"F"
],
"chemical_system": "B-Cd-F",
"density": 3.399671401557767,
"density_atomic": 0.07873789222513901,
"volume": 1117.6321528696426,
"volume_molar": 7.6483387982759385,
"formula_full": "Cd8 B16 F64",
"formula_reduced": "CdB2F8",
"formula_anonymous": "AB2C8",
"energy": -500.41215476,
"energy_per_atom": -5.686501758636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.8441547599999,
"band_gap": 5.4624,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.923000Z",
"spacegroup": 61
},
{
"id": "mp-1103093",
"created_at": "2022-09-04T14:39:17.879812Z",
"structure_string": "Fe4 B4 W4\n1.0\n5.783532 0.000000 0.000000\n0.000000 3.216410 0.000000\n0.000000 0.000000 6.740412\nFe B W\n4 4 4\ndirect\n0.142761 0.250000 0.442891 Fe\n0.642761 0.250000 0.057109 Fe\n0.857239 0.750000 0.557109 Fe\n0.357239 0.750000 0.942891 Fe\n0.266529 0.250000 0.133050 B\n0.766529 0.250000 0.366950 B\n0.733471 0.750000 0.866950 B\n0.233471 0.750000 0.633050 B\n0.029887 0.250000 0.824049 W\n0.529887 0.250000 0.675951 W\n0.970113 0.750000 0.175951 W\n0.470113 0.750000 0.324049 W\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"B",
"W"
],
"chemical_system": "B-Fe-W",
"density": 13.269632473223401,
"density_atomic": 0.09570403672893059,
"volume": 125.38656058979478,
"volume_molar": 6.29246264403344,
"formula_full": "Fe4 B4 W4",
"formula_reduced": "FeBW",
"formula_anonymous": "ABC",
"energy": -116.7913688,
"energy_per_atom": -9.732614066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.7913688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0548203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.702000Z",
"spacegroup": 62
},
{
"id": "mp-27352",
"created_at": "2022-09-04T14:39:17.890841Z",
"structure_string": "Sr4 Ag24 O16\n1.0\n6.612018 0.000000 0.000000\n0.000000 9.090862 0.000000\n0.000000 0.000000 12.616277\nSr Ag O\n4 24 16\ndirect\n0.250000 0.880534 0.500000 Sr\n0.250000 0.619466 0.000000 Sr\n0.750000 0.119466 0.500000 Sr\n0.750000 0.380534 0.000000 Sr\n0.422583 0.539494 0.739185 Ag\n0.922583 0.460506 0.739185 Ag\n0.922583 0.039494 0.760815 Ag\n0.577417 0.460506 0.260815 Ag\n0.409653 0.750000 0.250000 Ag\n0.090347 0.750000 0.750000 Ag\n0.590347 0.250000 0.750000 Ag\n0.909653 0.250000 0.250000 Ag\n0.422583 0.960506 0.760815 Ag\n0.077417 0.539494 0.260815 Ag\n0.077417 0.960506 0.239185 Ag\n0.291410 0.235940 0.377972 Ag\n0.291410 0.264060 0.122028 Ag\n0.208590 0.235940 0.622028 Ag\n0.208590 0.264060 0.877972 Ag\n0.708590 0.764060 0.622028 Ag\n0.708590 0.735940 0.877972 Ag\n0.791410 0.764060 0.377972 Ag\n0.791410 0.735940 0.122028 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.577417 0.039494 0.239185 Ag\n0.590438 0.326633 0.397029 O\n0.545713 0.583102 0.119097 O\n0.545713 0.916898 0.380903 O\n0.954287 0.583102 0.880903 O\n0.590438 0.173367 0.102971 O\n0.909562 0.326633 0.602971 O\n0.909562 0.173367 0.897029 O\n0.409562 0.673367 0.602971 O\n0.409562 0.826633 0.897029 O\n0.954287 0.916898 0.619097 O\n0.090438 0.673367 0.397029 O\n0.045713 0.083102 0.380903 O\n0.045713 0.416898 0.119097 O\n0.454287 0.083102 0.619097 O\n0.454287 0.416898 0.880903 O\n0.090438 0.826633 0.102971 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sr",
"Ag",
"O"
],
"chemical_system": "Ag-O-Sr",
"density": 6.996670267904316,
"density_atomic": 0.058020620416223384,
"volume": 758.3510773300345,
"volume_molar": 10.37931121177071,
"formula_full": "Sr4 Ag24 O16",
"formula_reduced": "Sr(Ag3O2)2",
"formula_anonymous": "AB4C6",
"energy": -191.75407199999995,
"energy_per_atom": -4.35804709090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.762072,
"band_gap": 0.8650000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.430000Z",
"spacegroup": 52
},
{
"id": "mp-1070137",
"created_at": "2022-09-04T14:39:17.895124Z",
"structure_string": "Ba1 Si3 Pd1\n1.0\n-2.211572 2.211572 5.186503\n2.211572 -2.211572 5.186503\n2.211572 2.211572 -5.186503\nBa Si Pd\n1 3 1\ndirect\n0.614882 0.614882 0.000000 Ba\n0.003851 0.003851 0.000000 Si\n0.368471 0.868471 0.500000 Si\n0.868471 0.368471 0.500000 Si\n0.261025 0.261025 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Pd"
],
"chemical_system": "Ba-Pd-Si",
"density": 5.36773151414181,
"density_atomic": 0.04927574667834462,
"volume": 101.46979674683179,
"volume_molar": 12.221307977960223,
"formula_full": "Ba1 Si3 Pd1",
"formula_reduced": "BaSi3Pd",
"formula_anonymous": "ABC3",
"energy": -25.55579956,
"energy_per_atom": -5.111159912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.76879956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.833000Z",
"spacegroup": 107
},
{
"id": "mp-1106133",
"created_at": "2022-09-04T14:39:18.095751Z",
"structure_string": "Dy10 Ge6 C2\n1.0\n0.000000 0.000000 -6.442160\n-4.259709 -7.378033 0.000000\n-4.279845 7.389658 0.000000\nDy Ge C\n10 6 2\ndirect\n0.500017 0.333145 0.665876 Dy\n0.500017 0.667270 0.334124 Dy\n0.000017 0.666855 0.334124 Dy\n0.000017 0.332730 0.665876 Dy\n0.750186 0.220849 0.000000 Dy\n0.749877 0.778138 0.777436 Dy\n0.749877 0.000702 0.222564 Dy\n0.250186 0.779151 0.000000 Dy\n0.249877 0.221862 0.222564 Dy\n0.249877 0.999298 0.777436 Dy\n0.749305 0.592015 0.000000 Ge\n0.750360 0.407148 0.407244 Ge\n0.750360 0.999904 0.592756 Ge\n0.249305 0.407985 0.000000 Ge\n0.250360 0.592852 0.592756 Ge\n0.250360 0.000096 0.407244 Ge\n0.500000 0.000191 0.000000 C\n0.000000 0.999809 0.000000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"C"
],
"chemical_system": "C-Dy-Ge",
"density": 8.522711653226493,
"density_atomic": 0.04431227162181923,
"volume": 406.2080173551034,
"volume_molar": 13.590232546405309,
"formula_full": "Dy10 Ge6 C2",
"formula_reduced": "Dy5Ge3C",
"formula_anonymous": "AB3C5",
"energy": -105.24847463,
"energy_per_atom": -5.847137479444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.24847463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.457000Z",
"spacegroup": 193
},
{
"id": "mp-29542",
"created_at": "2022-09-04T14:39:17.900620Z",
"structure_string": "K8 Bi4 O10\n1.0\n5.824401 0.000000 0.000000\n-2.802654 9.332555 0.000000\n-2.601780 -3.757476 8.848892\nK Bi O\n8 4 10\ndirect\n0.399961 0.991380 0.315164 K\n0.600039 0.008620 0.684836 K\n0.372111 0.621844 0.633658 K\n0.627889 0.378156 0.366342 K\n0.610113 0.702321 0.043541 K\n0.389887 0.297679 0.956459 K\n0.877495 0.785289 0.451381 K\n0.122505 0.214711 0.548619 K\n0.863142 0.456971 0.770029 Bi\n0.136858 0.543029 0.229971 Bi\n0.098685 0.884418 0.874103 Bi\n0.901315 0.115582 0.125897 Bi\n0.230654 0.458693 0.801550 O\n0.769346 0.541307 0.198450 O\n0.648259 0.248167 0.579670 O\n0.351741 0.751833 0.420330 O\n0.129011 0.006110 0.734781 O\n0.870989 0.993890 0.265219 O\n0.742818 0.885150 0.891203 O\n0.257182 0.114850 0.108797 O\n0.117798 0.372539 0.330423 O\n0.882202 0.627461 0.669577 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Bi",
"O"
],
"chemical_system": "Bi-K-O",
"density": 4.518030341435312,
"density_atomic": 0.04573850449044103,
"volume": 480.99517562052824,
"volume_molar": 13.166457511217008,
"formula_full": "K8 Bi4 O10",
"formula_reduced": "K4Bi2O5",
"formula_anonymous": "A2B4C5",
"energy": -111.22314540000002,
"energy_per_atom": -5.055597518181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.35314540000002,
"band_gap": 2.6155,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.552000Z",
"spacegroup": 2
},
{
"id": "mp-2071",
"created_at": "2022-09-04T14:39:17.913771Z",
"structure_string": "Zn24 P16\n1.0\n8.120691 0.000000 0.000000\n0.000000 8.120691 0.000000\n0.000000 0.000000 11.466590\nZn P\n24 16\ndirect\n0.500000 0.717082 0.606249 Zn\n0.782918 0.000000 0.106249 Zn\n0.217082 0.000000 0.106249 Zn\n0.000000 0.782918 0.893751 Zn\n0.000000 0.217082 0.893751 Zn\n0.500000 0.282918 0.606249 Zn\n0.717082 0.500000 0.393751 Zn\n0.282918 0.500000 0.393751 Zn\n0.500000 0.783043 0.885170 Zn\n0.716957 0.000000 0.385170 Zn\n0.283043 0.000000 0.385170 Zn\n0.000000 0.716957 0.614830 Zn\n0.000000 0.283043 0.614830 Zn\n0.500000 0.216957 0.885170 Zn\n0.783043 0.500000 0.114830 Zn\n0.216957 0.500000 0.114830 Zn\n0.500000 0.746795 0.148155 Zn\n0.753205 0.000000 0.648155 Zn\n0.246795 0.000000 0.648155 Zn\n0.000000 0.753205 0.351845 Zn\n0.000000 0.246795 0.351845 Zn\n0.500000 0.253205 0.148155 Zn\n0.746795 0.500000 0.851845 Zn\n0.253205 0.500000 0.851845 Zn\n0.500000 0.500000 0.746106 P\n0.000000 0.000000 0.246106 P\n0.000000 0.000000 0.753894 P\n0.500000 0.500000 0.253894 P\n0.500000 0.000000 0.745801 P\n0.500000 0.000000 0.245801 P\n0.000000 0.500000 0.754199 P\n0.000000 0.500000 0.254199 P\n0.754391 0.754391 0.500000 P\n0.745609 0.254391 0.000000 P\n0.254391 0.745609 0.000000 P\n0.245609 0.245609 0.500000 P\n0.745609 0.745609 0.000000 P\n0.754391 0.245609 0.500000 P\n0.245609 0.754391 0.500000 P\n0.254391 0.254391 0.000000 P\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"P"
],
"chemical_system": "P-Zn",
"density": 4.535573553831226,
"density_atomic": 0.05289805894625018,
"volume": 756.1714134094046,
"volume_molar": 11.384426725598965,
"formula_full": "Zn24 P16",
"formula_reduced": "Zn3P2",
"formula_anonymous": "A2B3",
"energy": -124.37925018,
"energy_per_atom": -3.1094812545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.37925018,
"band_gap": 0.3144,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.825000Z",
"spacegroup": 137
},
{
"id": "mp-1203733",
"created_at": "2022-09-04T14:39:17.916918Z",
"structure_string": "Zr2 H10 S6 O28\n1.0\n5.186083 0.000000 0.000000\n0.666265 8.988440 0.000000\n0.064093 0.633706 12.720749\nZr H S O\n2 10 6 28\ndirect\n0.213082 0.893949 0.179261 Zr\n0.786918 0.106051 0.820739 Zr\n0.596226 0.675038 0.462491 H\n0.403774 0.324962 0.537509 H\n0.734435 0.830920 0.481562 H\n0.265565 0.169080 0.518438 H\n0.608558 0.738906 0.582664 H\n0.391442 0.261094 0.417336 H\n0.903075 0.427111 0.194178 H\n0.096925 0.572889 0.805822 H\n0.712797 0.465544 0.098034 H\n0.287203 0.534456 0.901966 H\n0.247560 0.619596 0.302821 S\n0.752440 0.380404 0.697179 S\n0.698219 0.055304 0.320586 S\n0.301781 0.944696 0.679414 S\n0.716895 0.799661 0.003555 S\n0.283105 0.200339 0.996445 S\n0.073711 0.763050 0.315494 O\n0.926289 0.236950 0.684506 O\n0.434545 0.594975 0.388693 O\n0.565455 0.405025 0.611307 O\n0.099581 0.491319 0.291890 O\n0.900419 0.508681 0.708110 O\n0.382781 0.664406 0.199876 O\n0.617219 0.335594 0.800124 O\n0.751467 0.996223 0.428197 O\n0.248533 0.003777 0.571803 O\n0.938518 0.048834 0.255336 O\n0.061482 0.951166 0.744664 O\n0.582910 0.208932 0.319011 O\n0.417090 0.791068 0.680989 O\n0.515049 0.956488 0.268968 O\n0.484951 0.043512 0.731032 O\n0.907457 0.837550 0.085287 O\n0.092543 0.162450 0.914713 O\n0.228398 0.114415 0.094920 O\n0.771602 0.885585 0.905080 O\n0.732755 0.640443 0.988425 O\n0.267245 0.359557 0.011575 O\n0.453534 0.851304 0.040916 O\n0.546466 0.148696 0.959084 O\n0.808365 0.382113 0.137147 O\n0.191635 0.617887 0.862853 O\n0.706867 0.728120 0.514236 O\n0.293133 0.271880 0.485764 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Zr",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Zr",
"density": 2.332414873270541,
"density_atomic": 0.07757492447366625,
"volume": 592.975118082329,
"volume_molar": 7.762999191890014,
"formula_full": "Zr2 H10 S6 O28",
"formula_reduced": "ZrH5S3O14",
"formula_anonymous": "AB3C5D14",
"energy": -298.20187693,
"energy_per_atom": -6.482649498478262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.96587693,
"band_gap": 0.0061999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0871664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.198000Z",
"spacegroup": 2
}
]
}