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=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12151",
"results": [
{
"id": "mp-31024",
"created_at": "2022-09-04T14:43:17.116613Z",
"structure_string": "Sc5 C1 Cl8\n1.0\n1.772287 9.102093 0.000000\n-1.772287 9.102093 0.000000\n0.000000 7.818281 9.378871\nSc C Cl\n5 1 8\ndirect\n0.158101 0.158101 0.329765 Sc\n0.841899 0.841899 0.670235 Sc\n0.511604 0.511604 0.612990 Sc\n0.488396 0.488396 0.387010 Sc\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 C\n0.971731 0.971731 0.235841 Cl\n0.028269 0.028269 0.764159 Cl\n0.669815 0.669815 0.168847 Cl\n0.330185 0.330185 0.831153 Cl\n0.302437 0.302437 0.564765 Cl\n0.697563 0.697563 0.435235 Cl\n0.629078 0.629078 0.898647 Cl\n0.370922 0.370922 0.101353 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"C",
"Cl"
],
"chemical_system": "C-Cl-Sc",
"density": 2.855896124781308,
"density_atomic": 0.04626708701533476,
"volume": 302.5909107992868,
"volume_molar": 13.016036125213637,
"formula_full": "Sc5 C1 Cl8",
"formula_reduced": "Sc5CCl8",
"formula_anonymous": "AB5C8",
"energy": -86.19343293,
"energy_per_atom": -6.156673780714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.28143293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.125000Z",
"spacegroup": 12
},
{
"id": "mp-862724",
"created_at": "2022-09-04T14:43:17.122856Z",
"structure_string": "Rb2 Pu2 O5\n1.0\n4.338386 0.000000 0.000000\n0.000000 4.338386 0.000000\n0.000000 0.000000 9.027388\nRb Pu O\n2 2 5\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.259430 Pu\n0.000000 0.000000 0.740570 Pu\n0.000000 0.500000 0.226959 O\n0.000000 0.500000 0.773041 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.226959 O\n0.500000 0.000000 0.773041 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Pu",
"O"
],
"chemical_system": "O-Pu-Rb",
"density": 7.221633359398935,
"density_atomic": 0.05296927400441806,
"volume": 169.90982355637587,
"volume_molar": 11.369120821813992,
"formula_full": "Rb2 Pu2 O5",
"formula_reduced": "Rb2Pu2O5",
"formula_anonymous": "A2B2C5",
"energy": -80.99768592000001,
"energy_per_atom": -8.999742880000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.56268592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0030678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.762000Z",
"spacegroup": 123
},
{
"id": "mp-31502",
"created_at": "2022-09-04T14:43:17.129231Z",
"structure_string": "Sc2 Cd14\n1.0\n3.724150 -5.097471 0.000000\n3.724150 5.097471 0.000000\n0.000000 0.000000 9.434158\nSc Cd\n2 14\ndirect\n0.521524 0.478476 0.250000 Sc\n0.478476 0.521524 0.750000 Sc\n0.596735 0.997581 0.250000 Cd\n0.403265 0.002419 0.750000 Cd\n0.997581 0.596735 0.750000 Cd\n0.002419 0.403265 0.250000 Cd\n0.290898 0.709102 0.482530 Cd\n0.709102 0.290898 0.982530 Cd\n0.709102 0.290898 0.517470 Cd\n0.290898 0.709102 0.017470 Cd\n0.211848 0.211848 0.500000 Cd\n0.788152 0.788152 0.000000 Cd\n0.788152 0.788152 0.500000 Cd\n0.211848 0.211848 0.000000 Cd\n0.084773 0.915227 0.250000 Cd\n0.915227 0.084773 0.750000 Cd\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sc",
"Cd"
],
"chemical_system": "Cd-Sc",
"density": 7.712587831614331,
"density_atomic": 0.04466886452013385,
"volume": 358.19133017782957,
"volume_molar": 13.481741308390784,
"formula_full": "Sc2 Cd14",
"formula_reduced": "ScCd7",
"formula_anonymous": "AB7",
"energy": -27.29112667,
"energy_per_atom": -1.705695416875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.29112667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1276963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.861000Z",
"spacegroup": 63
},
{
"id": "mp-1246745",
"created_at": "2022-09-04T14:43:17.137145Z",
"structure_string": "Mg2 Mn1 Al3 S8\n1.0\n6.277016 0.001208 3.622323\n2.094527 5.934111 3.620510\n0.001241 -0.001338 7.242494\nMg Mn Al S\n2 1 3 8\ndirect\n0.875135 0.874693 0.875074 Mg\n0.124888 0.125262 0.124930 Mg\n0.500013 0.000049 0.499950 Mn\n0.499967 0.500031 0.500033 Al\n0.499973 0.500020 -0.000030 Al\n0.999974 0.499988 0.500039 Al\n0.739896 0.733930 0.739990 S\n0.260669 0.265168 0.713438 S\n0.261894 0.714200 0.261960 S\n0.713653 0.265660 0.260278 S\n0.738105 0.285752 0.738059 S\n0.286424 0.734358 0.739676 S\n0.260071 0.266058 0.260023 S\n0.739342 0.734826 0.286581 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Al",
"S"
],
"chemical_system": "Al-Mg-Mn-S",
"density": 2.714831864337839,
"density_atomic": 0.05190041357061154,
"volume": 269.74736879413734,
"volume_molar": 11.603261603699476,
"formula_full": "Mg2 Mn1 Al3 S8",
"formula_reduced": "Mg2MnAl3S8",
"formula_anonymous": "AB2C3D8",
"energy": -75.6630347,
"energy_per_atom": -5.404502478571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.6390347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.833000Z",
"spacegroup": 166
},
{
"id": "mp-865183",
"created_at": "2022-09-04T14:43:17.521349Z",
"structure_string": "Mg1 Ga1 Ag2\n1.0\n0.000000 3.286001 3.286001\n3.286001 0.000000 3.286001\n3.286001 3.286001 0.000000\nMg Ga Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Mg",
"density": 7.248489807330919,
"density_atomic": 0.056367259675104135,
"volume": 70.96318009879572,
"volume_molar": 10.683756483304462,
"formula_full": "Mg1 Ga1 Ag2",
"formula_reduced": "MgGaAg2",
"formula_anonymous": "ABC2",
"energy": -10.91226431,
"energy_per_atom": -2.7280660775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.91226431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.140000Z",
"spacegroup": 225
},
{
"id": "mp-1025045",
"created_at": "2022-09-04T14:43:17.522474Z",
"structure_string": "Ti2 Ga2 Pd2\n1.0\n2.225582 -3.854821 0.000000\n2.225582 3.854821 0.000000\n0.000000 0.000000 5.404887\nTi Ga Pd\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Ti",
"density": 8.021989117761787,
"density_atomic": 0.06469739876663244,
"volume": 92.73943179141366,
"volume_molar": 9.30816520417187,
"formula_full": "Ti2 Ga2 Pd2",
"formula_reduced": "TiGaPd",
"formula_anonymous": "ABC",
"energy": -36.09327236,
"energy_per_atom": -6.015545393333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.09327236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.752000Z",
"spacegroup": 194
},
{
"id": "mp-1217750",
"created_at": "2022-09-04T14:43:17.524354Z",
"structure_string": "Tb2 In3 Cu1\n1.0\n2.360131 -4.087868 0.000000\n2.360131 4.087868 0.000000\n0.000000 0.000000 7.504728\nTb In Cu\n2 3 1\ndirect\n0.000000 0.000000 0.725256 Tb\n0.000000 0.000000 0.263393 Tb\n0.333333 0.666667 0.485125 In\n0.333333 0.666667 0.052733 In\n0.666667 0.333333 0.932830 In\n0.666667 0.333333 0.540663 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"In",
"Cu"
],
"chemical_system": "Cu-In-Tb",
"density": 8.323356039673744,
"density_atomic": 0.041433662611746476,
"volume": 144.80979044075613,
"volume_molar": 14.534415691005599,
"formula_full": "Tb2 In3 Cu1",
"formula_reduced": "Tb2In3Cu",
"formula_anonymous": "AB2C3",
"energy": -24.05225196,
"energy_per_atom": -4.00870866,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.05225196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.020000Z",
"spacegroup": 156
},
{
"id": "mp-1214011",
"created_at": "2022-09-04T14:43:17.623113Z",
"structure_string": "Ce3 Sb4 Pt7\n1.0\n0.000000 -4.367242 0.000000\n6.490589 -2.183622 -5.119189\n6.532146 -2.183622 5.169811\nCe Sb Pt\n3 4 7\ndirect\n0.828755 0.684271 0.658218 Ce\n0.171245 0.315729 0.341782 Ce\n0.500000 0.000000 0.000000 Ce\n0.635477 0.595114 0.133932 Sb\n0.364523 0.404886 0.866068 Sb\n0.825780 0.034523 0.313917 Sb\n0.174220 0.965477 0.686083 Sb\n0.825470 0.287435 0.061624 Pt\n0.174530 0.712565 0.938376 Pt\n0.010851 0.684187 0.294112 Pt\n0.989149 0.315813 0.705888 Pt\n0.625342 0.147843 0.601473 Pt\n0.374658 0.852157 0.398527 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"Pt"
],
"chemical_system": "Ce-Pt-Sb",
"density": 12.900250199344057,
"density_atomic": 0.04785003079360317,
"volume": 292.58079394740093,
"volume_molar": 12.585448034455744,
"formula_full": "Ce3 Sb4 Pt7",
"formula_reduced": "Ce3Sb4Pt7",
"formula_anonymous": "A3B4C7",
"energy": -88.82969009,
"energy_per_atom": -6.344977863571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.82969009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4069584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.927000Z",
"spacegroup": 12
},
{
"id": "mp-1072756",
"created_at": "2022-09-04T14:43:17.522932Z",
"structure_string": "U2 Cu2 Sn2\n1.0\n2.459457 -4.259905 0.000000\n2.459457 4.259905 0.000000\n0.000000 0.000000 5.832755\nU Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-U",
"density": 11.420365729706518,
"density_atomic": 0.04909173397070571,
"volume": 122.22016854365653,
"volume_molar": 12.267117644680397,
"formula_full": "U2 Cu2 Sn2",
"formula_reduced": "UCuSn",
"formula_anonymous": "ABC",
"energy": -38.49071445,
"energy_per_atom": -6.415119075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.49071445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6668462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.257000Z",
"spacegroup": 194
},
{
"id": "mp-607514",
"created_at": "2022-09-04T14:43:17.527567Z",
"structure_string": "Pr4 In16 Au8\n1.0\n4.736480 0.000000 0.000000\n0.000000 7.507886 0.000000\n0.000000 0.000000 18.961840\nPr In Au\n4 16 8\ndirect\n0.750000 0.026202 0.141656 Pr\n0.750000 0.473798 0.641656 Pr\n0.250000 0.526202 0.358344 Pr\n0.250000 0.973798 0.858344 Pr\n0.250000 0.734435 0.188301 In\n0.250000 0.765565 0.688301 In\n0.750000 0.234435 0.311699 In\n0.250000 0.508507 0.931284 In\n0.250000 0.174398 0.684902 In\n0.750000 0.674398 0.815098 In\n0.750000 0.350709 0.464805 In\n0.750000 0.265565 0.811699 In\n0.750000 0.008507 0.568716 In\n0.250000 0.850709 0.035195 In\n0.750000 0.825602 0.315098 In\n0.750000 0.491493 0.068716 In\n0.250000 0.325602 0.184902 In\n0.250000 0.649291 0.535195 In\n0.750000 0.149291 0.964805 In\n0.250000 0.991493 0.431284 In\n0.250000 0.257365 0.539551 Au\n0.250000 0.467323 0.780995 Au\n0.750000 0.757365 0.960449 Au\n0.750000 0.967323 0.719005 Au\n0.250000 0.242635 0.039551 Au\n0.750000 0.742635 0.460449 Au\n0.250000 0.032677 0.280995 Au\n0.750000 0.532677 0.219005 Au\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"In",
"Au"
],
"chemical_system": "Au-In-Pr",
"density": 9.792439433850559,
"density_atomic": 0.0415244774744427,
"volume": 674.3010798205304,
"volume_molar": 14.502628633211536,
"formula_full": "Pr4 In16 Au8",
"formula_reduced": "Pr(In2Au)2",
"formula_anonymous": "AB2C4",
"energy": -101.20577989,
"energy_per_atom": -3.6144921389285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.20577989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.04e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.130000Z",
"spacegroup": 62
},
{
"id": "mp-558139",
"created_at": "2022-09-04T14:43:17.609366Z",
"structure_string": "Cu2 S2\n1.0\n1.671601 -2.895298 0.000000\n1.671601 2.895298 0.000000\n0.000000 0.000000 6.179820\nCu S\n2 2\ndirect\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cu",
"S"
],
"chemical_system": "Cu-S",
"density": 5.308297319071935,
"density_atomic": 0.06686953104230485,
"volume": 59.817975954839724,
"volume_molar": 9.005806779458506,
"formula_full": "Cu2 S2",
"formula_reduced": "CuS",
"formula_anonymous": "AB",
"energy": -17.10792621,
"energy_per_atom": -4.2769815525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.10192621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.026000Z",
"spacegroup": 194
},
{
"id": "mp-1097",
"created_at": "2022-09-04T14:43:17.670644Z",
"structure_string": "Ta2 B2\n1.0\n1.647264 -4.358937 0.000000\n1.647264 4.358937 0.000000\n0.000000 0.000000 3.171940\nTa B\n2 2\ndirect\n0.854563 0.145437 0.750000 Ta\n0.145437 0.854563 0.250000 Ta\n0.559613 0.440387 0.750000 B\n0.440387 0.559613 0.250000 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"B"
],
"chemical_system": "B-Ta",
"density": 13.980922194123986,
"density_atomic": 0.087813488936438,
"volume": 45.5510884312468,
"volume_molar": 6.857876657604394,
"formula_full": "Ta2 B2",
"formula_reduced": "TaB",
"formula_anonymous": "AB",
"energy": -40.3258355,
"energy_per_atom": -10.081458875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.3258355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.777000Z",
"spacegroup": 63
}
]
}