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=-band_gap&page=11481",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11479",
"results": [
{
"id": "mp-1101303",
"created_at": "2022-09-04T14:39:44.163231Z",
"structure_string": "Ti4 Cr2 P6 O24\n1.0\n7.564355 -4.331427 0.000000\n7.564355 4.331427 0.000000\n5.084136 0.000000 7.080416\nTi Cr P O\n4 2 6 24\ndirect\n0.855815 0.855815 0.855815 Ti\n0.644185 0.644185 0.644185 Ti\n0.355815 0.355815 0.355815 Ti\n0.144185 0.144185 0.144185 Ti\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.041050 0.750000 0.458950 P\n0.750000 0.458950 0.041050 P\n0.458950 0.041050 0.750000 P\n0.541050 0.958950 0.250000 P\n0.250000 0.541050 0.958950 P\n0.958950 0.250000 0.541050 P\n0.496889 0.877652 0.697466 O\n0.877652 0.697466 0.496889 O\n0.731553 0.941919 0.083343 O\n0.697466 0.496889 0.877652 O\n0.377652 0.996889 0.197466 O\n0.558081 0.768447 0.416657 O\n0.083343 0.731553 0.941919 O\n0.416657 0.558081 0.768447 O\n0.003111 0.802534 0.622348 O\n0.768447 0.416657 0.558081 O\n0.058081 0.916657 0.268447 O\n0.802534 0.622348 0.003111 O\n0.197466 0.377652 0.996889 O\n0.941919 0.083343 0.731553 O\n0.231553 0.583343 0.441919 O\n0.996889 0.197466 0.377652 O\n0.583343 0.441919 0.231553 O\n0.916657 0.268447 0.058081 O\n0.441919 0.231553 0.583343 O\n0.622348 0.003111 0.802534 O\n0.302534 0.503111 0.122348 O\n0.268447 0.058081 0.916657 O\n0.122348 0.302534 0.503111 O\n0.503111 0.122348 0.302534 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-Ti",
"density": 3.096836612558005,
"density_atomic": 0.07759090699160213,
"volume": 463.9718930453587,
"volume_molar": 7.761400135007819,
"formula_full": "Ti4 Cr2 P6 O24",
"formula_reduced": "Ti2Cr(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -305.16491049,
"energy_per_atom": -8.476803069166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.67891049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2012806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.018000Z",
"spacegroup": 167
},
{
"id": "mp-1220878",
"created_at": "2022-09-04T14:39:44.170050Z",
"structure_string": "Na2 Ti2 S4\n1.0\n-1.755559 -3.049080 0.000000\n-1.755559 3.049080 0.000000\n0.000000 0.000000 -16.321426\nNa Ti S\n2 2 4\ndirect\n0.666720 0.333280 0.250000 Na\n0.333280 0.666720 0.750000 Na\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.667089 0.332911 0.086776 S\n0.332911 0.667089 0.913224 S\n0.332911 0.667089 0.586776 S\n0.667089 0.332911 0.413224 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Ti",
"S"
],
"chemical_system": "Na-S-Ti",
"density": 2.5656531952161696,
"density_atomic": 0.045784412118867406,
"volume": 174.73195853711226,
"volume_molar": 13.153255619762172,
"formula_full": "Na2 Ti2 S4",
"formula_reduced": "NaTiS2",
"formula_anonymous": "ABC2",
"energy": -45.93157274,
"energy_per_atom": -5.7414465925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.91957274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0245511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.561000Z",
"spacegroup": 194
},
{
"id": "mp-1210582",
"created_at": "2022-09-04T14:39:44.172975Z",
"structure_string": "Mn1 Zn13\n1.0\n3.802627 5.307360 0.000000\n-3.802627 5.307360 0.000000\n0.000000 1.134783 5.334426\nMn Zn\n1 13\ndirect\n0.000000 0.000000 0.000000 Mn\n0.612897 0.612897 0.065625 Zn\n0.387103 0.387103 0.934375 Zn\n0.768491 0.768491 0.371504 Zn\n0.231509 0.231509 0.628496 Zn\n0.618111 0.215430 0.311450 Zn\n0.381889 0.784570 0.688550 Zn\n0.784570 0.381889 0.688550 Zn\n0.215430 0.618111 0.311450 Zn\n0.359589 0.992563 0.197034 Zn\n0.640411 0.007437 0.802966 Zn\n0.007437 0.640411 0.802966 Zn\n0.992563 0.359589 0.197034 Zn\n0.000000 0.000000 0.500000 Zn\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mn",
"Zn"
],
"chemical_system": "Mn-Zn",
"density": 6.981360849921663,
"density_atomic": 0.06502016550347398,
"volume": 215.31781550528336,
"volume_molar": 9.261958522203763,
"formula_full": "Mn1 Zn13",
"formula_reduced": "MnZn13",
"formula_anonymous": "AB13",
"energy": -24.64639355,
"energy_per_atom": -1.760456682142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.64639355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6917091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.054000Z",
"spacegroup": 12
},
{
"id": "mp-849079",
"created_at": "2022-09-04T14:40:06.898150Z",
"structure_string": "Ni2 S4\n1.0\n1.758129 -3.045169 0.000000\n1.758129 3.045169 0.000000\n0.000000 0.000000 9.984633\nNi S\n2 4\ndirect\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.666667 0.333333 0.142663 S\n0.666667 0.333333 0.357337 S\n0.333333 0.666667 0.642663 S\n0.333333 0.666667 0.857337 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 3.8153639234331886,
"density_atomic": 0.0561212080242383,
"volume": 106.91145488900824,
"volume_molar": 10.730597169966629,
"formula_full": "Ni2 S4",
"formula_reduced": "NiS2",
"formula_anonymous": "AB2",
"energy": -30.507758599999995,
"energy_per_atom": -5.084626433333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.4957586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.097000Z",
"spacegroup": 194
},
{
"id": "mp-1184189",
"created_at": "2022-09-04T14:39:44.188418Z",
"structure_string": "Er6 Pb2\n1.0\n3.417609 -5.919473 0.000000\n3.417609 5.919473 0.000000\n0.000000 0.000000 5.617699\nEr Pb\n6 2\ndirect\n0.831840 0.168160 0.750000 Er\n0.336321 0.168160 0.750000 Er\n0.831840 0.663679 0.750000 Er\n0.168160 0.831840 0.250000 Er\n0.663679 0.831840 0.250000 Er\n0.168160 0.336321 0.250000 Er\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.750000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Er",
"Pb"
],
"chemical_system": "Er-Pb",
"density": 10.358988704035543,
"density_atomic": 0.03519622674840531,
"volume": 227.29709230443203,
"volume_molar": 17.110188552450033,
"formula_full": "Er6 Pb2",
"formula_reduced": "Er3Pb",
"formula_anonymous": "AB3",
"energy": -36.72355241,
"energy_per_atom": -4.59044405125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.72355241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6329639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.644000Z",
"spacegroup": 194
},
{
"id": "mp-1178270",
"created_at": "2022-09-04T14:39:44.198084Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.655222 0.000000 0.000000\n0.000000 4.656587 0.000000\n0.000000 0.000000 15.091491\nFe O F\n10 16 4\ndirect\n0.754972 0.986687 0.705311 Fe\n0.769999 0.015712 0.900761 Fe\n0.769999 0.015712 0.099239 Fe\n0.754972 0.986687 0.294689 Fe\n0.759978 0.986252 0.500000 Fe\n0.245028 0.486687 0.794689 Fe\n0.245028 0.486687 0.205311 Fe\n0.240022 0.486252 0.000000 Fe\n0.230001 0.515712 0.400761 Fe\n0.230001 0.515712 0.599239 Fe\n0.950915 0.803278 0.804527 O\n0.947714 0.809130 0.000000 O\n0.950915 0.803278 0.195473 O\n0.929533 0.812876 0.397192 O\n0.929533 0.812876 0.602808 O\n0.049085 0.303278 0.695473 O\n0.070467 0.312876 0.897192 O\n0.070467 0.312876 0.102808 O\n0.049085 0.303278 0.304527 O\n0.052286 0.309130 0.500000 O\n0.437736 0.688948 0.698399 O\n0.437736 0.688948 0.301601 O\n0.435344 0.693785 0.500000 O\n0.562264 0.188948 0.801601 O\n0.562264 0.188948 0.198399 O\n0.564656 0.193785 0.000000 O\n0.454060 0.697915 0.900421 F\n0.454060 0.697915 0.099579 F\n0.545940 0.197915 0.599579 F\n0.545940 0.197915 0.400421 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.519710014003266,
"density_atomic": 0.09170246031772646,
"volume": 327.144984944323,
"volume_molar": 6.567043827542647,
"formula_full": "Fe10 O16 F4",
"formula_reduced": "Fe5(O4F)2",
"formula_anonymous": "A2B5C8",
"energy": -218.62356597,
"energy_per_atom": -7.287452199,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.22356597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.055702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.521000Z",
"spacegroup": 31
},
{
"id": "mp-1216398",
"created_at": "2022-09-04T14:39:44.295520Z",
"structure_string": "V1 Cr1 B2\n1.0\n1.496444 -3.971952 0.000000\n1.496444 3.971952 0.000000\n0.000000 0.000000 2.935626\nV Cr B\n1 1 2\ndirect\n0.852670 0.147330 0.500000 V\n0.146199 0.853801 0.000000 Cr\n0.437575 0.562425 0.000000 B\n0.563556 0.436444 0.500000 B\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Cr",
"B"
],
"chemical_system": "B-Cr-V",
"density": 5.92694804709105,
"density_atomic": 0.11462116265345786,
"volume": 34.897569588379405,
"volume_molar": 5.2539519060779005,
"formula_full": "V1 Cr1 B2",
"formula_reduced": "VCrB2",
"formula_anonymous": "ABC2",
"energy": -34.8407691,
"energy_per_atom": -8.710192275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.8407691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.131000Z",
"spacegroup": 38
},
{
"id": "mp-1208815",
"created_at": "2022-09-04T14:39:44.313932Z",
"structure_string": "U4 Pb8\n1.0\n8.667255 0.000000 0.000000\n0.000000 8.667255 0.000000\n-4.333628 -4.333628 6.204727\nU Pb\n4 8\ndirect\n0.125000 0.875000 0.250000 U\n0.125000 0.375000 0.250000 U\n0.625000 0.875000 0.750000 U\n0.125000 0.875000 0.750000 U\n0.402346 0.596221 0.804692 Pb\n0.402346 0.208471 0.804692 Pb\n0.458471 0.152346 0.304692 Pb\n0.847654 0.541529 0.695308 Pb\n0.847654 0.153779 0.695308 Pb\n0.846221 0.152346 0.304692 Pb\n0.791529 0.597654 0.195308 Pb\n0.403779 0.597654 0.195308 Pb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"U",
"Pb"
],
"chemical_system": "Pb-U",
"density": 9.297291754129843,
"density_atomic": 0.025745149605421083,
"volume": 466.107215685909,
"volume_molar": 23.391360517601864,
"formula_full": "U4 Pb8",
"formula_reduced": "UPb2",
"formula_anonymous": "AB2",
"energy": -65.46324771,
"energy_per_atom": -5.4552706425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.46324771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8428437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.905000Z",
"spacegroup": 227
},
{
"id": "mp-1211328",
"created_at": "2022-09-04T14:39:44.314978Z",
"structure_string": "Sm8 Co2\n1.0\n0.000000 5.387615 5.387615\n5.387615 0.000000 5.387615\n5.387615 5.387615 0.000000\nSm Co\n8 2\ndirect\n0.385218 0.385218 0.385218 Sm\n0.385218 0.385218 0.844346 Sm\n0.385218 0.844346 0.385218 Sm\n0.864782 0.864782 0.405654 Sm\n0.864782 0.864782 0.864782 Sm\n0.844346 0.385218 0.385218 Sm\n0.864782 0.405654 0.864782 Sm\n0.405654 0.864782 0.864782 Sm\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sm",
"Co"
],
"chemical_system": "Co-Sm",
"density": 7.012112480148764,
"density_atomic": 0.03197277593543272,
"volume": 312.7660863790637,
"volume_molar": 18.835213971290404,
"formula_full": "Sm8 Co2",
"formula_reduced": "Sm4Co",
"formula_anonymous": "AB4",
"energy": -48.96139599999999,
"energy_per_atom": -4.8961396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.96139599999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3667272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.088000Z",
"spacegroup": 227
},
{
"id": "mp-39995",
"created_at": "2022-09-04T14:39:44.359658Z",
"structure_string": "Sr1 Nb1 Fe1 O6\n1.0\n-2.792417 2.792417 3.986086\n2.792417 -2.792417 3.986086\n2.792417 2.792417 -3.986086\nSr Nb Fe O\n1 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Fe\n0.250665 0.250665 0.000000 O\n0.728775 0.770013 0.495610 O\n0.749335 0.749335 0.000000 O\n0.229987 0.725597 0.958762 O\n0.766835 0.271225 0.041238 O\n0.274403 0.233165 0.504390 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Nb-O-Sr",
"density": 4.439160132275428,
"density_atomic": 0.07238945503015712,
"volume": 124.32750041080764,
"volume_molar": 8.319085642364906,
"formula_full": "Sr1 Nb1 Fe1 O6",
"formula_reduced": "SrNbFeO6",
"formula_anonymous": "ABCD6",
"energy": -70.64971014,
"energy_per_atom": -7.849967793333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.27171014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7683012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.735000Z",
"spacegroup": 82
},
{
"id": "mp-1217933",
"created_at": "2022-09-04T14:39:44.368889Z",
"structure_string": "Ta1 Nb1 C1 N1\n1.0\n5.271553 -1.582452 0.000000\n5.271553 1.582452 0.000000\n4.796521 0.000000 2.699410\nTa Nb C N\n1 1 1 1\ndirect\n0.744098 0.744098 0.744098 Ta\n0.257549 0.257549 0.257549 Nb\n0.002283 0.002283 0.002283 C\n0.496069 0.496069 0.496069 N\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Ta",
"Nb",
"C",
"N"
],
"chemical_system": "C-N-Nb-Ta",
"density": 11.056471488992775,
"density_atomic": 0.08881616574057204,
"volume": 45.036846239048614,
"volume_molar": 6.780455685950684,
"formula_full": "Ta1 Nb1 C1 N1",
"formula_reduced": "TaNbCN",
"formula_anonymous": "ABCD",
"energy": -42.89081283,
"energy_per_atom": -10.7227032075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.52981283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.293000Z",
"spacegroup": 160
},
{
"id": "mp-1096310",
"created_at": "2022-09-04T14:40:03.174224Z",
"structure_string": "Li1 Y2 Zn1\n1.0\n-6.039881 6.051563 8.556729\n6.039881 -6.051563 8.556729\n6.039881 6.051563 -8.556729\nLi Y Zn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.262781 0.262781 Y\n0.000000 0.737219 0.737219 Y\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Zn"
],
"chemical_system": "Li-Y-Zn",
"density": 0.33205208153295074,
"density_atomic": 0.003197394925495737,
"volume": 1251.0184363227586,
"volume_molar": 188.34522792226875,
"formula_full": "Li1 Y2 Zn1",
"formula_reduced": "LiY2Zn",
"formula_anonymous": "ABC2",
"energy": -7.37909247,
"energy_per_atom": -1.8447731175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.37909247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.946000Z",
"spacegroup": 71
}
]
}