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=10274",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10272",
"results": [
{
"id": "mp-20510",
"created_at": "2022-09-04T14:42:51.644954Z",
"structure_string": "Yb1 Fe2 Ge2\n1.0\n-1.945654 1.945654 5.353364\n1.945654 -1.945654 5.353364\n1.945654 1.945654 -5.353364\nYb Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.621981 0.621981 0.000000 Ge\n0.378019 0.378019 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Yb",
"density": 8.80865630173943,
"density_atomic": 0.061681086688527925,
"volume": 81.06212566014909,
"volume_molar": 9.763350620604514,
"formula_full": "Yb1 Fe2 Ge2",
"formula_reduced": "Yb(FeGe)2",
"formula_anonymous": "AB2C2",
"energy": -29.72868729,
"energy_per_atom": -5.945737458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.72868729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9221159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.622000Z",
"spacegroup": 139
},
{
"id": "mp-1091417",
"created_at": "2022-09-04T14:42:51.663300Z",
"structure_string": "Ag4 N4\n1.0\n2.843252 -2.950325 0.000000\n2.843252 2.950325 0.000000\n0.000000 0.000000 7.138863\nAg N\n4 4\ndirect\n0.336578 0.663422 0.341579 Ag\n0.663422 0.336578 0.658421 Ag\n0.163422 0.836578 0.841579 Ag\n0.836578 0.163422 0.158421 Ag\n0.839248 0.660752 0.250000 N\n0.660752 0.839248 0.750000 N\n0.160752 0.339248 0.750000 N\n0.339248 0.160752 0.250000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ag",
"N"
],
"chemical_system": "Ag-N",
"density": 6.758948000262353,
"density_atomic": 0.06679527328624124,
"volume": 119.76895379583502,
"volume_molar": 9.015818730455686,
"formula_full": "Ag4 N4",
"formula_reduced": "AgN",
"formula_anonymous": "AB",
"energy": -32.5151656,
"energy_per_atom": -4.0643957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.0711656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.173000Z",
"spacegroup": 64
},
{
"id": "mp-1386487",
"created_at": "2022-09-04T14:42:51.964491Z",
"structure_string": "Ca4 Ti2 N4\n1.0\n2.547357 5.438643 0.000000\n-2.547357 5.438643 0.000000\n0.000000 2.854353 6.142337\nCa Ti N\n4 2 4\ndirect\n0.325162 0.325162 0.599781 Ca\n0.674838 0.674838 0.400219 Ca\n0.981583 0.981583 0.751806 Ca\n0.018417 0.018417 0.248194 Ca\n0.642443 0.642443 0.882572 Ti\n0.357557 0.357557 0.117428 Ti\n0.809801 0.809801 0.624720 N\n0.190199 0.190199 0.375280 N\n0.501655 0.501655 0.211419 N\n0.498345 0.498345 0.788581 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"N"
],
"chemical_system": "Ca-N-Ti",
"density": 3.0448157216900538,
"density_atomic": 0.058756510886610845,
"volume": 170.19390445593584,
"volume_molar": 10.249316491276367,
"formula_full": "Ca4 Ti2 N4",
"formula_reduced": "Ca2TiN2",
"formula_anonymous": "AB2C2",
"energy": -68.84440258000001,
"energy_per_atom": -6.884440258000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.40040258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.911000Z",
"spacegroup": 12
},
{
"id": "mp-1120764",
"created_at": "2022-09-04T14:42:51.988214Z",
"structure_string": "Na2 Ti6 F14\n1.0\n3.641503 6.295617 0.000000\n-3.641503 6.295617 0.000000\n0.000000 4.601758 6.159090\nNa Ti F\n2 6 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.863183 0.136817 0.250000 F\n0.136817 0.863183 0.750000 F\n0.357376 0.339330 0.424697 F\n0.660670 0.642624 0.075303 F\n0.642624 0.660670 0.575303 F\n0.339330 0.357376 0.924697 F\n0.373069 0.957090 0.828748 F\n0.042910 0.626931 0.671252 F\n0.144829 0.688522 0.179431 F\n0.311478 0.855171 0.320569 F\n0.855171 0.311478 0.820569 F\n0.688522 0.144829 0.679431 F\n0.957090 0.373069 0.328748 F\n0.626931 0.042910 0.171252 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Ti",
"F"
],
"chemical_system": "F-Na-Ti",
"density": 3.523106731294509,
"density_atomic": 0.07790353471804341,
"volume": 282.40053650485424,
"volume_molar": 7.730253552417049,
"formula_full": "Na2 Ti6 F14",
"formula_reduced": "NaTi3F7",
"formula_anonymous": "AB3C7",
"energy": -141.57527127,
"energy_per_atom": -6.435239603181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.10727127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.463000Z",
"spacegroup": 15
},
{
"id": "mp-1226701",
"created_at": "2022-09-04T14:42:51.324704Z",
"structure_string": "Ce1 U4 C5\n1.0\n-1.766258 1.766258 12.393637\n1.766258 -1.766258 12.393637\n1.766258 1.766258 -12.393637\nCe U C\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.400488 0.400488 0.000000 U\n0.799367 0.799367 0.000000 U\n0.200633 0.200633 0.000000 U\n0.599512 0.599512 0.000000 U\n0.300002 0.300002 0.000000 C\n0.699998 0.699998 0.000000 C\n0.105129 0.105129 0.000000 C\n0.500000 0.500000 0.000000 C\n0.894871 0.894871 0.000000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"U",
"C"
],
"chemical_system": "C-Ce-U",
"density": 12.37205983257296,
"density_atomic": 0.06465959096603831,
"volume": 154.65609742648053,
"volume_molar": 9.313607880945394,
"formula_full": "Ce1 U4 C5",
"formula_reduced": "CeU4C5",
"formula_anonymous": "AB4C5",
"energy": -98.25806398,
"energy_per_atom": -9.825806398000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.25806398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1072884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.012000Z",
"spacegroup": 139
},
{
"id": "mp-1079760",
"created_at": "2022-09-04T14:42:51.328899Z",
"structure_string": "Pd6 N2\n1.0\n2.568414 -4.448624 0.000000\n2.568414 4.448624 0.000000\n0.000000 0.000000 4.792189\nPd N\n6 2\ndirect\n0.331388 0.331388 0.000000 Pd\n0.668612 0.000000 0.000000 Pd\n0.000000 0.668612 0.000000 Pd\n0.668612 0.668612 0.500000 Pd\n0.331388 0.000000 0.500000 Pd\n0.000000 0.331388 0.500000 Pd\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pd",
"N"
],
"chemical_system": "N-Pd",
"density": 10.106862367559097,
"density_atomic": 0.07305254061137385,
"volume": 109.51022282111359,
"volume_molar": 8.243574706096378,
"formula_full": "Pd6 N2",
"formula_reduced": "Pd3N",
"formula_anonymous": "AB3",
"energy": -45.90599793,
"energy_per_atom": -5.73824974125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.18399793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.755000Z",
"spacegroup": 182
},
{
"id": "mp-1185678",
"created_at": "2022-09-04T14:42:51.330065Z",
"structure_string": "Mg16 Al12 Pb1\n1.0\n5.304673 -7.489865 0.000000\n5.304673 7.489865 0.000000\n-5.270544 0.000000 7.513921\nMg Al Pb\n16 12 1\ndirect\n0.344678 0.999204 0.999204 Mg\n0.709511 0.393977 0.393977 Mg\n0.287316 0.685205 0.685205 Mg\n0.002990 0.002990 0.002990 Mg\n0.000057 0.599453 0.318038 Mg\n0.393977 0.709511 0.393977 Mg\n0.599453 0.318038 0.000057 Mg\n0.999204 0.344678 0.999204 Mg\n0.685205 0.685205 0.287316 Mg\n0.318038 0.000057 0.599453 Mg\n0.318038 0.599453 0.000057 Mg\n0.685205 0.287316 0.685205 Mg\n0.999204 0.999204 0.344678 Mg\n0.599453 0.000057 0.318038 Mg\n0.393977 0.393977 0.709511 Mg\n0.000057 0.318038 0.599453 Mg\n0.816300 0.183211 0.183211 Al\n0.175668 0.362500 0.362500 Al\n0.007934 0.817915 0.633782 Al\n0.362500 0.362500 0.175668 Al\n0.633782 0.007934 0.817915 Al\n0.183211 0.183211 0.816300 Al\n0.817915 0.007934 0.633782 Al\n0.817915 0.633782 0.007934 Al\n0.183211 0.816300 0.183211 Al\n0.633782 0.817915 0.007934 Al\n0.362500 0.175668 0.362500 Al\n0.007934 0.633782 0.817915 Al\n0.660979 0.660979 0.660979 Pb\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Pb"
],
"chemical_system": "Al-Mg-Pb",
"density": 2.5582376026378157,
"density_atomic": 0.0485700745610189,
"volume": 597.0754680140981,
"volume_molar": 12.398870733530263,
"formula_full": "Mg16 Al12 Pb1",
"formula_reduced": "Mg16Al12Pb",
"formula_anonymous": "AB12C16",
"energy": -74.54015179,
"energy_per_atom": -2.5703500617241377,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.54015179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.556000Z",
"spacegroup": 160
},
{
"id": "mp-1102307",
"created_at": "2022-09-04T14:42:51.333841Z",
"structure_string": "Zr4 V6 Ru2\n1.0\n2.651708 -4.592893 0.000000\n2.651708 4.592893 0.000000\n0.000000 0.000000 8.237535\nZr V Ru\n4 6 2\ndirect\n0.333333 0.666667 0.440425 Zr\n0.666667 0.333333 0.559575 Zr\n0.666667 0.333333 0.940425 Zr\n0.333333 0.666667 0.059575 Zr\n0.830564 0.169436 0.250000 V\n0.830564 0.661129 0.250000 V\n0.338871 0.169436 0.250000 V\n0.169436 0.830564 0.750000 V\n0.169436 0.338871 0.750000 V\n0.661129 0.830564 0.750000 V\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"V",
"Ru"
],
"chemical_system": "Ru-V-Zr",
"density": 7.222163457541023,
"density_atomic": 0.05980561363800758,
"volume": 200.6500605885227,
"volume_molar": 10.069524236388437,
"formula_full": "Zr4 V6 Ru2",
"formula_reduced": "Zr2V3Ru",
"formula_anonymous": "AB2C3",
"energy": -110.33520801,
"energy_per_atom": -9.1946006675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.33520801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0513621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.542000Z",
"spacegroup": 194
},
{
"id": "mp-861977",
"created_at": "2022-09-04T14:42:51.337123Z",
"structure_string": "Pa1 Ga1 Ni2\n1.0\n0.000000 3.184149 3.184149\n3.184149 0.000000 3.184149\n3.184149 3.184149 0.000000\nPa Ga Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Pa",
"density": 10.753914270151055,
"density_atomic": 0.06195121803310517,
"volume": 64.56693067539852,
"volume_molar": 9.720778624210293,
"formula_full": "Pa1 Ga1 Ni2",
"formula_reduced": "PaGaNi2",
"formula_anonymous": "ABC2",
"energy": -25.68533346,
"energy_per_atom": -6.421333365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.68533346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.370000Z",
"spacegroup": 225
},
{
"id": "mp-31205",
"created_at": "2022-09-04T14:42:51.340402Z",
"structure_string": "Zr6 Fe2\n1.0\n1.622175 -5.463407 0.000000\n1.622175 5.463407 0.000000\n0.000000 0.000000 9.067651\nZr Fe\n6 2\ndirect\n0.863067 0.136933 0.441107 Zr\n0.136933 0.863067 0.558893 Zr\n0.863067 0.136933 0.058893 Zr\n0.136933 0.863067 0.941107 Zr\n0.573259 0.426741 0.250000 Zr\n0.426741 0.573259 0.750000 Zr\n0.265568 0.734432 0.250000 Fe\n0.734432 0.265568 0.750000 Fe\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Fe"
],
"chemical_system": "Fe-Zr",
"density": 6.8088045429079305,
"density_atomic": 0.049774159608018974,
"volume": 160.72596831370996,
"volume_molar": 12.098930062155766,
"formula_full": "Zr6 Fe2",
"formula_reduced": "Zr3Fe",
"formula_anonymous": "AB3",
"energy": -69.10198696,
"energy_per_atom": -8.63774837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.10198696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6688767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.902000Z",
"spacegroup": 63
},
{
"id": "mp-22306",
"created_at": "2022-09-04T14:42:51.629371Z",
"structure_string": "Eu2 Cu1 O4\n1.0\n-1.959122 1.959122 6.096237\n1.959122 -1.959122 6.096237\n1.959122 1.959122 -6.096237\nEu Cu O\n2 1 4\ndirect\n0.647856 0.647856 0.000000 Eu\n0.352144 0.352144 0.000000 Eu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Eu",
"Cu",
"O"
],
"chemical_system": "Cu-Eu-O",
"density": 7.6551995440047325,
"density_atomic": 0.07479167215425306,
"volume": 93.59330789613777,
"volume_molar": 8.051886776350873,
"formula_full": "Eu2 Cu1 O4",
"formula_reduced": "Eu2CuO4",
"formula_anonymous": "AB2C4",
"energy": -62.55047182,
"energy_per_atom": -8.935781688571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.80247182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7976481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.286000Z",
"spacegroup": 139
},
{
"id": "mp-1219899",
"created_at": "2022-09-04T14:42:51.357575Z",
"structure_string": "Pr3 Al28 Cu8\n1.0\n6.622634 2.587177 0.000000\n-6.622634 2.587177 0.000000\n0.000000 2.295753 18.781768\nPr Al Cu\n3 28 8\ndirect\n0.329905 0.329905 0.834340 Pr\n0.670095 0.670095 0.165660 Pr\n0.000000 0.000000 0.500000 Pr\n0.902736 0.541499 0.051353 Al\n0.234614 0.876728 0.383936 Al\n0.567459 0.210398 0.716904 Al\n0.097264 0.458501 0.948647 Al\n0.432541 0.789602 0.283096 Al\n0.765386 0.123272 0.616064 Al\n0.458501 0.097264 0.948647 Al\n0.789602 0.432541 0.283096 Al\n0.123272 0.765386 0.616064 Al\n0.541499 0.902736 0.051353 Al\n0.876728 0.234614 0.383936 Al\n0.210398 0.567459 0.716904 Al\n0.680557 0.913231 0.904627 Al\n0.023410 0.248603 0.240518 Al\n0.356531 0.582799 0.572848 Al\n0.319443 0.086769 0.095373 Al\n0.643469 0.417201 0.427152 Al\n0.976590 0.751397 0.759482 Al\n0.086769 0.319443 0.095373 Al\n0.417201 0.643469 0.427152 Al\n0.751397 0.976590 0.759482 Al\n0.913231 0.680557 0.904627 Al\n0.248603 0.023410 0.240518 Al\n0.582799 0.356531 0.572848 Al\n0.500000 0.500000 0.000000 Al\n0.832582 0.832582 0.333538 Al\n0.167418 0.167418 0.666462 Al\n0.000000 0.000000 0.000000 Al\n0.333875 0.333875 0.333543 Cu\n0.666125 0.666125 0.666457 Cu\n0.666760 0.167822 0.168120 Cu\n0.000000 0.500000 0.500000 Cu\n0.333240 0.832178 0.831880 Cu\n0.167822 0.666760 0.168120 Cu\n0.500000 0.000000 0.500000 Cu\n0.832178 0.333240 0.831880 Cu\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Pr",
"density": 4.351421397256759,
"density_atomic": 0.06059562141617349,
"volume": 643.6108598036519,
"volume_molar": 9.938244083082608,
"formula_full": "Pr3 Al28 Cu8",
"formula_reduced": "Pr3(Al7Cu2)4",
"formula_anonymous": "A3B8C28",
"energy": -160.49060231,
"energy_per_atom": -4.115143648974359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.49060231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1127058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.741000Z",
"spacegroup": 12
}
]
}