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=-total_magnetization&page=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12170",
"results": [
{
"id": "mp-17269",
"created_at": "2022-09-04T14:46:28.325764Z",
"structure_string": "Ba12 Ni4 Sb8 O36\n1.0\n5.920193 0.000000 0.000000\n-2.960097 -5.127038 14.641753\n0.000000 -10.254075 0.000000\nBa Ni Sb O\n12 4 8 36\ndirect\n0.875000 0.750000 0.125000 Ba\n0.375000 0.750000 0.625000 Ba\n0.625000 0.250000 0.375000 Ba\n0.125000 0.250000 0.875000 Ba\n0.793313 0.586626 0.873354 Ba\n0.293313 0.586626 0.373354 Ba\n0.043313 0.086626 0.290021 Ba\n0.543313 0.086626 0.790021 Ba\n0.206687 0.413374 0.126646 Ba\n0.706687 0.413374 0.626646 Ba\n0.956687 0.913374 0.709979 Ba\n0.456687 0.913374 0.209979 Ba\n0.500000 0.000000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.500000 0.750000 Ni\n0.325833 0.651666 0.007500 Sb\n0.825833 0.651666 0.507500 Sb\n0.575833 0.151666 0.090834 Sb\n0.075833 0.151666 0.590834 Sb\n0.424167 0.848334 0.909166 Sb\n0.924167 0.848334 0.409166 Sb\n0.674167 0.348334 0.992500 Sb\n0.174167 0.348334 0.492500 Sb\n0.625000 0.250000 0.893077 O\n0.125000 0.250000 0.393077 O\n0.152115 0.750000 0.884038 O\n0.652115 0.750000 0.384038 O\n0.597885 0.750000 0.884038 O\n0.097885 0.750000 0.384038 O\n0.402115 0.250000 0.115962 O\n0.902115 0.250000 0.615962 O\n0.847885 0.250000 0.115962 O\n0.347885 0.250000 0.615962 O\n0.375000 0.750000 0.106923 O\n0.875000 0.750000 0.606923 O\n0.294912 0.083766 0.042460 O\n0.794912 0.083766 0.542460 O\n0.541883 0.083766 0.289431 O\n0.041883 0.083766 0.789431 O\n0.788854 0.083766 0.042460 O\n0.288854 0.083766 0.542460 O\n0.044912 0.583766 0.123774 O\n0.544912 0.583766 0.623774 O\n0.458117 0.916234 0.710569 O\n0.958117 0.916234 0.210569 O\n0.538854 0.583766 0.123774 O\n0.038854 0.583766 0.623774 O\n0.291883 0.583766 0.876803 O\n0.791883 0.583766 0.376803 O\n0.461146 0.416234 0.876226 O\n0.961146 0.416234 0.376226 O\n0.955088 0.416234 0.876226 O\n0.455088 0.416234 0.376226 O\n0.211146 0.916234 0.957540 O\n0.711146 0.916234 0.457540 O\n0.705088 0.916234 0.957540 O\n0.205088 0.916234 0.457540 O\n0.708117 0.416234 0.123197 O\n0.208117 0.416234 0.623197 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ba",
"Ni",
"Sb",
"O"
],
"chemical_system": "Ba-Ni-O-Sb",
"density": 6.413079171537437,
"density_atomic": 0.06750342667414004,
"volume": 888.843766252617,
"volume_molar": 8.921237123369663,
"formula_full": "Ba12 Ni4 Sb8 O36",
"formula_reduced": "Ba3NiSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -402.82698787,
"energy_per_atom": -6.713783131166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.93098787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.684000Z",
"spacegroup": 194
},
{
"id": "mp-1518393",
"created_at": "2022-09-04T14:46:32.383699Z",
"structure_string": "Ba4 Ca4 Sn4 W4 O24\n1.0\n8.409062 0.000000 0.000000\n0.000000 8.490067 0.000000\n0.000000 0.000000 8.412622\nBa Ca Sn W O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.750058 0.744952 0.754254 Ca\n0.249942 0.255048 0.754254 Ca\n0.249942 0.744952 0.245747 Ca\n0.750058 0.255048 0.245747 Ca\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 -0.000000 Sn\n0.246863 0.255132 0.248266 W\n0.753137 0.744868 0.248266 W\n0.753137 0.255132 0.751734 W\n0.246863 0.744868 0.751734 W\n0.020633 0.214981 0.271546 O\n0.979367 0.785019 0.271546 O\n0.979367 0.214981 0.728454 O\n0.020633 0.785019 0.728454 O\n0.284926 0.026413 0.210361 O\n0.284926 0.973587 0.789639 O\n0.715074 0.973587 0.210361 O\n0.715074 0.026413 0.789639 O\n0.208492 0.290803 0.021056 O\n0.791508 0.290803 0.978944 O\n0.208492 0.709197 0.978944 O\n0.791508 0.709197 0.021056 O\n0.476085 0.294528 0.214823 O\n0.523915 0.705472 0.214823 O\n0.523915 0.294528 0.785177 O\n0.476085 0.705472 0.785177 O\n0.213230 0.479504 0.292331 O\n0.213230 0.520496 0.707669 O\n0.786770 0.520496 0.292331 O\n0.786770 0.479504 0.707669 O\n0.279608 0.223727 0.476364 O\n0.720392 0.223727 0.523636 O\n0.279608 0.776273 0.523636 O\n0.720392 0.776273 0.476364 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sn",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sn-W",
"density": 6.369493218753886,
"density_atomic": 0.06659934283770658,
"volume": 600.606526966407,
"volume_molar": 9.042342616916098,
"formula_full": "Ba4 Ca4 Sn4 W4 O24",
"formula_reduced": "BaCaSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -305.2676283,
"energy_per_atom": -7.631690707500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.0276283,
"band_gap": 2.1807000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.848000Z",
"spacegroup": 16
},
{
"id": "mp-1519160",
"created_at": "2022-09-04T14:46:31.102354Z",
"structure_string": "Ba1 Sr1 Y1 Nb1 O6\n1.0\n0.000000 -4.252464 -4.252464\n4.252464 0.000000 -4.252464\n4.252464 -4.252464 -0.000000\nBa Sr Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 0.000000 Nb\n0.762898 0.237102 0.237102 O\n0.237102 0.762898 0.762898 O\n0.762898 0.237102 0.762898 O\n0.237102 0.762898 0.237102 O\n0.762898 0.762898 0.237102 O\n0.237102 0.237102 0.762898 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Y",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sr-Y",
"density": 5.428178335002468,
"density_atomic": 0.06502016499559439,
"volume": 153.79844084796733,
"volume_molar": 9.261958594549931,
"formula_full": "Ba1 Sr1 Y1 Nb1 O6",
"formula_reduced": "BaSrYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -84.07033459000002,
"energy_per_atom": -8.407033459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.94833459,
"band_gap": 2.8734,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.262000Z",
"spacegroup": 216
},
{
"id": "mp-25390",
"created_at": "2022-09-04T14:46:28.544660Z",
"structure_string": "Li4 Co2 P2 O8 F2\n1.0\n5.338332 0.000000 0.000000\n-0.383620 5.343849 0.000000\n-2.354543 -2.553045 6.633727\nLi Co P O F\n4 2 2 8 2\ndirect\n0.164911 0.546618 0.121076 Li\n0.522513 0.150754 0.860811 Li\n0.484722 0.958102 0.478055 Li\n0.772948 0.454171 0.708658 Li\n0.009741 0.000789 0.019924 Co\n0.988901 0.996610 0.504618 Co\n0.663576 0.374363 0.260497 P\n0.339824 0.629291 0.766950 P\n0.272750 0.791756 0.624459 O\n0.722372 0.241237 0.422546 O\n0.322659 0.323839 0.657580 O\n0.140260 0.659084 0.882753 O\n0.865187 0.329800 0.147095 O\n0.377329 0.253115 0.094562 O\n0.672241 0.677189 0.363809 O\n0.637678 0.738052 0.906515 O\n0.825440 0.109194 0.748302 F\n0.144830 0.897669 0.273199 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-Li-O-P",
"density": 3.2779599627600122,
"density_atomic": 0.09511634479758446,
"volume": 189.2419230186516,
"volume_molar": 6.331341656174467,
"formula_full": "Li4 Co2 P2 O8 F2",
"formula_reduced": "Li2CoPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -121.50339186,
"energy_per_atom": -6.750188436666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.80739186,
"band_gap": 2.8292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.370000Z",
"spacegroup": 1
},
{
"id": "mp-1520834",
"created_at": "2022-09-04T14:46:31.612482Z",
"structure_string": "K1 Hf2 Bi1 O6\n1.0\n0.000000 -4.131235 -4.131235\n4.131235 -0.000000 -4.131235\n4.131235 -4.131235 0.000000\nK Hf Bi O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n-0.000000 0.000000 0.000000 Bi\n-0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hf",
"Bi",
"O"
],
"chemical_system": "Bi-Hf-K-O",
"density": 8.25527518775036,
"density_atomic": 0.07091372591162712,
"volume": 141.01642342784282,
"volume_molar": 8.492207513542313,
"formula_full": "K1 Hf2 Bi1 O6",
"formula_reduced": "KHf2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -84.20211333,
"energy_per_atom": -8.420211333000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.08011333,
"band_gap": 0.8614999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.093000Z",
"spacegroup": 225
},
{
"id": "mp-1429979",
"created_at": "2022-09-04T14:46:36.661573Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n6.459186 0.000000 0.000000\n-1.690464 7.276805 0.000000\n-0.986544 -3.666841 6.581519\nK C Br N O\n2 2 2 4 8\ndirect\n0.667806 0.151501 0.721898 K\n0.332194 0.848499 0.278102 K\n0.039163 0.714548 0.749942 C\n0.960837 0.285452 0.250058 C\n0.187589 0.501323 0.791633 Br\n0.812411 0.498677 0.208367 Br\n0.156482 0.848529 0.827112 N\n0.843518 0.151471 0.172888 N\n0.818480 0.733325 0.640596 N\n0.181520 0.266675 0.359404 N\n0.282077 0.109030 0.418427 O\n0.278596 0.410381 0.403408 O\n0.640227 0.178574 0.084523 O\n0.359773 0.821426 0.915477 O\n0.717923 0.890970 0.581573 O\n0.064888 0.988179 0.816570 O\n0.721404 0.589619 0.596592 O\n0.935112 0.011821 0.183430 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.394341134130969,
"density_atomic": 0.05818725073516701,
"volume": 309.3461157311772,
"volume_molar": 10.349588069402218,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy": -69.83548247,
"energy_per_atom": -3.8797490261111114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.89548247,
"band_gap": 0.3141,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.763000Z",
"spacegroup": 2
},
{
"id": "mp-1215644",
"created_at": "2022-09-04T14:46:27.563739Z",
"structure_string": "Zn3 Cd3 B4 O12\n1.0\n4.906065 -4.254592 0.000000\n4.906065 4.254592 0.000000\n1.216436 0.000000 6.378974\nZn Cd B O\n3 3 4 12\ndirect\n0.835154 0.517899 0.218250 Zn\n0.218250 0.835154 0.517899 Zn\n0.517899 0.218250 0.835154 Zn\n0.716003 0.017105 0.343457 Cd\n0.343457 0.716003 0.017105 Cd\n0.017105 0.343457 0.716003 Cd\n0.892495 0.892495 0.892495 B\n0.405912 0.405912 0.405912 B\n0.637051 0.637051 0.637051 B\n0.152062 0.152062 0.152062 B\n0.790986 0.808097 0.081571 O\n0.081571 0.790986 0.808097 O\n0.808097 0.081571 0.790986 O\n0.588797 0.349052 0.277698 O\n0.277698 0.588797 0.349052 O\n0.349052 0.277698 0.588797 O\n0.518465 0.824191 0.574536 O\n0.574536 0.518465 0.824191 O\n0.824191 0.574536 0.518465 O\n0.053054 0.339317 0.061594 O\n0.061594 0.053054 0.339317 O\n0.339317 0.061594 0.053054 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"Cd",
"B",
"O"
],
"chemical_system": "B-Cd-O-Zn",
"density": 4.793272570606584,
"density_atomic": 0.08261342663150621,
"volume": 266.300538508469,
"volume_molar": 7.289542397099095,
"formula_full": "Zn3 Cd3 B4 O12",
"formula_reduced": "Zn3Cd3(BO3)4",
"formula_anonymous": "A3B3C4D12",
"energy": -140.47283171,
"energy_per_atom": -6.38512871409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.22883171,
"band_gap": 2.2477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.777000Z",
"spacegroup": 146
},
{
"id": "mp-556423",
"created_at": "2022-09-04T14:46:31.348958Z",
"structure_string": "Na16 Si16 O40\n1.0\n24.263010 0.000000 0.000000\n0.000000 4.905942 0.000000\n0.000000 0.022969 8.221676\nNa Si O\n16 16 40\ndirect\n0.514408 0.726293 0.355569 Na\n0.218535 0.245481 0.777473 Na\n0.718535 0.754519 0.722527 Na\n0.781465 0.754519 0.222527 Na\n0.762234 0.229928 0.973793 Na\n0.527565 0.253493 0.101522 Na\n0.014408 0.273707 0.144431 Na\n0.027565 0.746507 0.398478 Na\n0.472435 0.746507 0.898478 Na\n0.972435 0.253493 0.601522 Na\n0.485592 0.273707 0.644431 Na\n0.737766 0.229928 0.473793 Na\n0.985592 0.726293 0.855569 Na\n0.237766 0.770072 0.026207 Na\n0.281465 0.245481 0.277473 Na\n0.262234 0.770072 0.526207 Na\n0.389719 0.206808 0.981592 Si\n0.363095 0.705577 0.196423 Si\n0.636905 0.294423 0.803577 Si\n0.136905 0.705577 0.696423 Si\n0.840873 0.686148 0.856914 Si\n0.340873 0.313852 0.643086 Si\n0.408120 0.814807 0.537527 Si\n0.159127 0.313852 0.143086 Si\n0.110281 0.206808 0.481592 Si\n0.610281 0.793192 0.018408 Si\n0.863095 0.294423 0.303577 Si\n0.908120 0.185193 0.962473 Si\n0.889719 0.793192 0.518408 Si\n0.091880 0.814807 0.037527 Si\n0.591880 0.185193 0.462473 Si\n0.659127 0.686148 0.356914 Si\n0.910519 0.244610 0.161181 O\n0.607880 0.858493 0.440311 O\n0.548404 0.732936 0.076362 O\n0.868842 0.619367 0.357322 O\n0.198941 0.766703 0.751898 O\n0.801059 0.233297 0.248102 O\n0.355818 0.641788 0.615870 O\n0.301059 0.766703 0.251898 O\n0.410519 0.755390 0.338819 O\n0.368842 0.380633 0.142678 O\n0.841585 0.743594 0.658736 O\n0.033178 0.753353 0.116489 O\n0.158415 0.256406 0.341264 O\n0.631158 0.619367 0.857322 O\n0.392120 0.141507 0.559689 O\n0.218212 0.252820 0.065679 O\n0.884637 0.119514 0.464321 O\n0.855818 0.358212 0.884130 O\n0.615363 0.119514 0.964321 O\n0.533178 0.246647 0.383511 O\n0.451596 0.267064 0.923638 O\n0.089481 0.755390 0.838819 O\n0.131158 0.380633 0.642678 O\n0.115363 0.880486 0.535679 O\n0.966822 0.246647 0.883511 O\n0.698941 0.233297 0.748102 O\n0.718212 0.747180 0.434321 O\n0.658415 0.743594 0.158736 O\n0.892120 0.858493 0.940311 O\n0.781788 0.747180 0.934321 O\n0.281788 0.252820 0.565679 O\n0.107880 0.141507 0.059689 O\n0.466822 0.753353 0.616489 O\n0.384637 0.880486 0.035679 O\n0.144182 0.641788 0.115870 O\n0.341585 0.256406 0.841264 O\n0.589481 0.244610 0.661181 O\n0.048404 0.267064 0.423638 O\n0.951596 0.732936 0.576362 O\n0.644182 0.358212 0.384130 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.4724922925723933,
"density_atomic": 0.0735707276808147,
"volume": 978.6500999741463,
"volume_molar": 8.185512023378307,
"formula_full": "Na16 Si16 O40",
"formula_reduced": "Na2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -514.92282684,
"energy_per_atom": -7.151705928333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.44282684,
"band_gap": 4.4499,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.003000Z",
"spacegroup": 14
},
{
"id": "mp-1110866",
"created_at": "2022-09-04T14:46:28.406567Z",
"structure_string": "K2 Li1 Pr1 Cl6\n1.0\n0.000000 5.307809 5.307809\n5.307809 0.000000 5.307809\n5.307809 5.307809 0.000000\nK Li Pr Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.742018 0.257982 0.257982 Cl\n0.257982 0.257982 0.742018 Cl\n0.257982 0.742018 0.742018 Cl\n0.257982 0.742018 0.257982 Cl\n0.742018 0.257982 0.742018 Cl\n0.742018 0.742018 0.257982 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Pr",
"Cl"
],
"chemical_system": "Cl-K-Li-Pr",
"density": 2.436146979789107,
"density_atomic": 0.033436756677795595,
"volume": 299.0720689916889,
"volume_molar": 18.01054096852382,
"formula_full": "K2 Li1 Pr1 Cl6",
"formula_reduced": "K2LiPrCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.98173057999999,
"energy_per_atom": -4.398173057999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.29773058,
"band_gap": 4.8264,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.265000Z",
"spacegroup": 225
},
{
"id": "mp-31624",
"created_at": "2022-09-04T14:46:37.115995Z",
"structure_string": "Sr8 Ta4 Cr4 O24\n1.0\n-3.263330 4.615045 5.652253\n-6.526659 -4.615045 0.000000\n8.158324 -4.615045 2.826126\nSr Ta Cr O\n8 4 4 24\ndirect\n0.875000 0.375000 0.250001 Sr\n0.625000 0.625000 0.750001 Sr\n0.375000 0.875000 0.250001 Sr\n0.125000 0.125000 0.750001 Sr\n0.625000 0.125000 0.749999 Sr\n0.375000 0.375000 0.249999 Sr\n0.125000 0.625000 0.749999 Sr\n0.875000 0.875000 0.249999 Sr\n0.250001 0.249999 0.500000 Ta\n0.000001 0.499999 0.000000 Ta\n0.750001 0.749999 0.500000 Ta\n0.500001 0.999999 0.000000 Ta\n0.500000 0.500000 0.000000 Cr\n0.250000 0.750000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.750000 0.250000 0.500000 Cr\n0.499063 0.250000 0.500000 O\n0.249063 0.500000 0.000000 O\n0.999063 0.750000 0.500000 O\n0.749063 0.000000 0.000000 O\n0.125468 0.125468 0.250936 O\n0.875468 0.375468 0.750936 O\n0.625468 0.625468 0.250936 O\n0.375468 0.875468 0.750936 O\n0.374531 0.374532 0.749063 O\n0.124531 0.624532 0.249063 O\n0.874531 0.874532 0.749063 O\n0.624531 0.124532 0.249063 O\n0.250000 0.499064 0.500001 O\n0.000000 0.749064 0.000001 O\n0.750000 0.999064 0.500001 O\n0.500000 0.249064 0.000001 O\n0.000937 0.250000 0.500000 O\n0.750937 0.500000 0.000000 O\n0.500937 0.750000 0.500000 O\n0.250937 0.000000 0.000000 O\n0.250001 0.000937 0.500000 O\n0.000001 0.250937 0.000000 O\n0.750001 0.500937 0.500000 O\n0.500001 0.750937 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr-Ta",
"density": 6.556700221320259,
"density_atomic": 0.07831596236957705,
"volume": 510.75156059805465,
"volume_molar": 7.689544478277887,
"formula_full": "Sr8 Ta4 Cr4 O24",
"formula_reduced": "Sr2TaCrO6",
"formula_anonymous": "ABC2D6",
"energy": -347.25479247,
"energy_per_atom": -8.681369811749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.77079247000006,
"band_gap": 2.8066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.858000Z",
"spacegroup": 225
},
{
"id": "mp-1275491",
"created_at": "2022-09-04T14:46:30.897230Z",
"structure_string": "Zn4 Ni2 W2 O12\n1.0\n5.250114 0.000012 0.030851\n0.000012 5.264770 0.000077\n0.067243 0.000115 7.754990\nZn Ni W O\n4 2 2 12\ndirect\n0.009737 0.030910 0.257106 Zn\n0.490278 0.530926 0.242870 Zn\n0.990275 0.969097 0.742896 Zn\n0.509725 0.469069 0.757132 Zn\n0.999986 0.499955 0.499935 Ni\n0.499974 0.000035 0.000054 Ni\n0.499977 0.000009 0.500001 W\n0.000010 0.499974 0.000003 W\n0.656654 0.313964 0.423175 O\n0.843338 0.813964 0.076823 O\n0.343358 0.686037 0.576825 O\n0.156672 0.186036 0.923180 O\n0.181256 0.169487 0.555022 O\n0.318749 0.669471 0.944983 O\n0.818741 0.830540 0.444973 O\n0.681257 0.330521 0.055017 O\n0.116419 0.415616 0.238086 O\n0.383572 0.915600 0.261915 O\n0.616440 0.084397 0.738088 O\n0.883585 0.584391 0.761916 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Ni",
"W",
"O"
],
"chemical_system": "Ni-O-W-Zn",
"density": 7.272213655218743,
"density_atomic": 0.09330883043162395,
"volume": 214.34198572080334,
"volume_molar": 6.45398804394294,
"formula_full": "Zn4 Ni2 W2 O12",
"formula_reduced": "Zn2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -137.33324234999998,
"energy_per_atom": -6.866662117499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.13124235,
"band_gap": 0.0001000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.407000Z",
"spacegroup": 14
},
{
"id": "mp-1521210",
"created_at": "2022-09-04T14:46:36.689842Z",
"structure_string": "K1 Hf1 Zr1 Bi1 O6\n1.0\n0.000000 -4.158009 -4.158009\n4.158009 0.000000 -4.158009\n4.158009 -4.158009 0.000000\nK Hf Zr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Bi\n0.751938 0.248062 0.248062 O\n0.248062 0.751938 0.751938 O\n0.751938 0.248062 0.751938 O\n0.248062 0.751938 0.248062 O\n0.751938 0.751938 0.248062 O\n0.248062 0.248062 0.751938 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Hf",
"Zr",
"Bi",
"O"
],
"chemical_system": "Bi-Hf-K-O-Zr",
"density": 7.088951391805373,
"density_atomic": 0.06955265764250758,
"volume": 143.77595823007678,
"volume_molar": 8.658390583654029,
"formula_full": "K1 Hf1 Zr1 Bi1 O6",
"formula_reduced": "KHfZrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -81.93065359,
"energy_per_atom": -8.193065359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.80865359,
"band_gap": 0.802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.950000Z",
"spacegroup": 216
}
]
}