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=12120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12118",
"results": [
{
"id": "mp-1223585",
"created_at": "2022-09-04T14:48:19.083028Z",
"structure_string": "K3 Ba3 C60\n1.0\n-5.643730 5.687645 5.707101\n5.643730 -5.687645 5.707101\n5.643730 5.687645 -5.707101\nK Ba C\n3 3 60\ndirect\n0.222810 0.722810 0.500000 K\n0.495434 0.780870 0.285435 K\n0.495434 0.209999 0.714565 K\n0.715646 0.502520 0.213127 Ba\n0.289393 0.502520 0.786873 Ba\n0.776927 0.276927 0.500000 Ba\n0.628808 0.936699 0.692110 C\n0.244589 0.936699 0.307890 C\n0.371717 0.062861 0.308856 C\n0.754006 0.062861 0.691144 C\n0.308538 0.244822 0.936284 C\n0.690599 0.626596 0.935997 C\n0.690599 0.754602 0.064003 C\n0.308538 0.372254 0.063716 C\n0.063611 0.311703 0.374881 C\n0.063611 0.688730 0.751908 C\n0.936822 0.688730 0.625119 C\n0.936822 0.311703 0.248092 C\n0.708437 0.730935 0.565891 C\n0.165044 0.142546 0.434109 C\n0.291308 0.857199 0.022525 C\n0.834673 0.268783 0.977475 C\n0.433185 0.164193 0.141251 C\n0.567163 0.707874 0.731452 C\n0.976421 0.835711 0.268548 C\n0.022942 0.291935 0.858749 C\n0.859238 0.025916 0.293353 C\n0.267374 0.974142 0.833261 C\n0.732563 0.565885 0.706647 C\n0.140881 0.434112 0.166738 C\n0.291308 0.268783 0.434110 C\n0.834673 0.857199 0.565890 C\n0.708437 0.142546 0.977502 C\n0.165044 0.730935 0.022498 C\n0.567163 0.835711 0.859289 C\n0.433185 0.291935 0.268992 C\n0.022942 0.164193 0.731008 C\n0.976421 0.707874 0.140711 C\n0.140881 0.974142 0.706768 C\n0.732563 0.025916 0.166678 C\n0.267374 0.434112 0.293232 C\n0.859238 0.565885 0.833322 C\n0.605076 0.769857 0.627779 C\n0.142079 0.977297 0.372221 C\n0.396086 0.022477 0.165688 C\n0.856789 0.230397 0.834312 C\n0.371562 0.140560 0.975523 C\n0.628753 0.604186 0.769373 C\n0.834813 0.859380 0.230627 C\n0.165036 0.396039 0.024477 C\n0.023978 0.168597 0.398386 C\n0.229407 0.832032 0.855906 C\n0.770211 0.625592 0.601614 C\n0.976126 0.373501 0.144094 C\n0.396086 0.230397 0.373608 C\n0.856789 0.022477 0.626392 C\n0.605076 0.977297 0.835219 C\n0.142079 0.769857 0.164781 C\n0.628753 0.859380 0.024567 C\n0.371562 0.396039 0.231002 C\n0.165036 0.140560 0.768998 C\n0.834813 0.604186 0.975433 C\n0.976126 0.832032 0.602625 C\n0.770211 0.168597 0.144619 C\n0.229407 0.373501 0.397375 C\n0.023978 0.625592 0.855381 C\n",
"nsites": 66,
"nelements": 3,
"elements": [
"K",
"Ba",
"C"
],
"chemical_system": "Ba-C-K",
"density": 2.8324113436092295,
"density_atomic": 0.09006782503745142,
"volume": 732.781101048641,
"volume_molar": 6.686228692094999,
"formula_full": "K3 Ba3 C60",
"formula_reduced": "KBaC20",
"formula_anonymous": "ABC20",
"energy": -549.61015149,
"energy_per_atom": -8.327426537727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.61015149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.063000Z",
"spacegroup": 44
},
{
"id": "mp-11593",
"created_at": "2022-09-04T14:48:19.096764Z",
"structure_string": "Ce1 B2 Ir3\n1.0\n2.734623 -4.736506 0.000000\n2.734623 4.736506 0.000000\n0.000000 0.000000 3.204941\nCe B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"B",
"Ir"
],
"chemical_system": "B-Ce-Ir",
"density": 14.76823951082409,
"density_atomic": 0.07226793774742911,
"volume": 83.0243699629224,
"volume_molar": 8.33307404045058,
"formula_full": "Ce1 B2 Ir3",
"formula_reduced": "CeB2Ir3",
"formula_anonymous": "AB2C3",
"energy": -49.8428008,
"energy_per_atom": -8.307133466666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.8428008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4116603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.015000Z",
"spacegroup": 191
},
{
"id": "mp-1213216",
"created_at": "2022-09-04T14:48:18.506362Z",
"structure_string": "Dy8 Mn2\n1.0\n0.000000 5.275213 5.275213\n5.275213 0.000000 5.275213\n5.275213 5.275213 0.000000\nDy Mn\n8 2\ndirect\n0.385212 0.385212 0.385212 Dy\n0.385212 0.385212 0.844365 Dy\n0.385212 0.844365 0.385212 Dy\n0.864788 0.864788 0.405635 Dy\n0.864788 0.864788 0.864788 Dy\n0.844365 0.385212 0.385212 Dy\n0.864788 0.405635 0.864788 Dy\n0.405635 0.864788 0.864788 Dy\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Dy",
"Mn"
],
"chemical_system": "Dy-Mn",
"density": 7.974070060232211,
"density_atomic": 0.03406042040858717,
"volume": 293.59590633469816,
"volume_molar": 17.68075874507328,
"formula_full": "Dy8 Mn2",
"formula_reduced": "Dy4Mn",
"formula_anonymous": "AB4",
"energy": -49.661873490000005,
"energy_per_atom": -4.966187349,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.661873490000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4074152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.784000Z",
"spacegroup": 227
},
{
"id": "mp-1376465",
"created_at": "2022-09-04T14:48:18.531999Z",
"structure_string": "Y6 Sn6 O18\n1.0\n3.213553 -5.566037 0.000000\n3.213553 5.566037 0.000000\n0.000000 0.000000 12.576403\nY Sn O\n6 6 18\ndirect\n0.666667 0.333333 0.236787 Y\n0.333333 0.666667 0.736787 Y\n0.666667 0.333333 0.736787 Y\n0.333333 0.666667 0.236787 Y\n0.000000 0.000000 0.768882 Y\n0.000000 0.000000 0.268882 Y\n0.666943 0.000000 0.500482 Sn\n0.666943 0.666943 0.000482 Sn\n0.000000 0.333057 0.000482 Sn\n0.000000 0.666943 0.500482 Sn\n0.333057 0.333057 0.500482 Sn\n0.333057 0.000000 0.000482 Sn\n0.666667 0.333333 0.025672 O\n0.333333 0.666667 0.525672 O\n0.666667 0.333333 0.525672 O\n0.333333 0.666667 0.025672 O\n0.000000 0.000000 0.971292 O\n0.000000 0.000000 0.471292 O\n0.359554 0.000000 0.828786 O\n0.359554 0.359554 0.328786 O\n0.000000 0.640446 0.328786 O\n0.000000 0.359554 0.828786 O\n0.640446 0.640446 0.828786 O\n0.640446 0.000000 0.328786 O\n0.309070 0.000000 0.174035 O\n0.309070 0.309070 0.674035 O\n0.000000 0.690930 0.674035 O\n0.000000 0.309070 0.174035 O\n0.690930 0.690930 0.174035 O\n0.690930 0.000000 0.674035 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Y",
"Sn",
"O"
],
"chemical_system": "O-Sn-Y",
"density": 5.6606600237867895,
"density_atomic": 0.06668117709008861,
"volume": 449.90207595569206,
"volume_molar": 9.031245432071298,
"formula_full": "Y6 Sn6 O18",
"formula_reduced": "YSnO3",
"formula_anonymous": "ABC3",
"energy": -236.03238609,
"energy_per_atom": -7.867746202999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.66638609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0872037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.771000Z",
"spacegroup": 185
},
{
"id": "mp-1013529",
"created_at": "2022-09-04T14:48:18.537334Z",
"structure_string": "Sr3 N2\n1.0\n4.979001 0.000000 0.000000\n0.000000 4.979001 0.000000\n0.000000 0.000000 4.979001\nSr N\n3 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Sr",
"N"
],
"chemical_system": "N-Sr",
"density": 3.913149717341605,
"density_atomic": 0.04050823901554612,
"volume": 123.43168011033795,
"volume_molar": 14.86645903735495,
"formula_full": "Sr3 N2",
"formula_reduced": "Sr3N2",
"formula_anonymous": "A2B3",
"energy": -22.35839455,
"energy_per_atom": -4.47167891,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.63639455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.984000Z",
"spacegroup": 221
},
{
"id": "mp-1516524",
"created_at": "2022-09-04T14:48:18.584983Z",
"structure_string": "Ba1 Ca1 Eu1 Nb1 O6\n1.0\n0.000000 -4.245158 -4.245158\n4.245158 -0.000000 -4.245158\n4.245158 -4.245158 0.000000\nBa Ca Eu Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 -0.000000 -0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n0.735966 0.264034 0.264034 O\n0.264034 0.735966 0.735966 O\n0.735966 0.264034 0.735966 O\n0.264034 0.735966 0.264034 O\n0.735966 0.735966 0.264034 O\n0.264034 0.264034 0.735966 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Eu-Nb-O",
"density": 5.624644614783788,
"density_atomic": 0.06535644600774816,
"volume": 153.00709586954096,
"volume_molar": 9.214302686051903,
"formula_full": "Ba1 Ca1 Eu1 Nb1 O6",
"formula_reduced": "BaCaEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -84.83801846,
"energy_per_atom": -8.483801846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.71601846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:06.824000Z",
"spacegroup": 216
},
{
"id": "mp-605873",
"created_at": "2022-09-04T14:48:18.596135Z",
"structure_string": "Pr16 Mg4 Ru4\n1.0\n0.000000 7.135403 7.135403\n7.135403 0.000000 7.135403\n7.135403 7.135403 0.000000\nPr Mg Ru\n16 4 4\ndirect\n0.061362 0.438638 0.438638 Pr\n0.188411 0.811589 0.188411 Pr\n0.655357 0.655357 0.655357 Pr\n0.438638 0.438638 0.061362 Pr\n0.061362 0.438638 0.061362 Pr\n0.438638 0.061362 0.061362 Pr\n0.061362 0.061362 0.438638 Pr\n0.655357 0.655357 0.033928 Pr\n0.655357 0.033928 0.655357 Pr\n0.188411 0.811589 0.811589 Pr\n0.438638 0.061362 0.438638 Pr\n0.188411 0.188411 0.811589 Pr\n0.033928 0.655357 0.655357 Pr\n0.811589 0.811589 0.188411 Pr\n0.811589 0.188411 0.188411 Pr\n0.811589 0.188411 0.811589 Pr\n0.421538 0.421538 0.421538 Mg\n0.421538 0.735387 0.421538 Mg\n0.735387 0.421538 0.421538 Mg\n0.421538 0.421538 0.735387 Mg\n0.861991 0.861991 0.861991 Ru\n0.414027 0.861991 0.861991 Ru\n0.861991 0.414027 0.861991 Ru\n0.861991 0.861991 0.414027 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Ru"
],
"chemical_system": "Mg-Pr-Ru",
"density": 6.29863330051692,
"density_atomic": 0.033031304544791376,
"volume": 726.5834737909103,
"volume_molar": 18.231616471077633,
"formula_full": "Pr16 Mg4 Ru4",
"formula_reduced": "Pr4MgRu",
"formula_anonymous": "ABC4",
"energy": -123.99678622,
"energy_per_atom": -5.1665327591666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.99678622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3964196,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:05.102000Z",
"spacegroup": 216
},
{
"id": "mp-1430957",
"created_at": "2022-09-04T14:48:21.242288Z",
"structure_string": "Zn1 Co2 N2\n1.0\n3.449325 0.000000 0.000000\n0.000000 3.449325 0.000000\n0.000000 0.000000 4.998071\nZn Co N\n1 2 2\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.745173 Co\n0.000000 0.000000 0.254827 Co\n0.000000 0.500000 0.266290 N\n0.500000 0.000000 0.733710 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Zn",
"Co",
"N"
],
"chemical_system": "Co-N-Zn",
"density": 5.900039240386355,
"density_atomic": 0.08408128705599766,
"volume": 59.46626383906361,
"volume_molar": 7.162284226202781,
"formula_full": "Zn1 Co2 N2",
"formula_reduced": "Zn(CoN)2",
"formula_anonymous": "AB2C2",
"energy": -30.46409939,
"energy_per_atom": -6.092819878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.74209939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.672000Z",
"spacegroup": 115
},
{
"id": "mp-1075115",
"created_at": "2022-09-04T14:48:18.523811Z",
"structure_string": "Mg6 Si8\n1.0\n5.937617 -0.416725 -0.509666\n-3.408545 7.055835 -3.475364\n0.369853 -0.155330 6.529894\nMg Si\n6 8\ndirect\n0.701690 0.485567 0.531640 Mg\n0.244356 0.679612 0.920421 Mg\n0.714453 0.045776 0.261620 Mg\n0.910746 0.943545 0.748783 Mg\n0.421622 0.425893 0.074932 Mg\n0.217767 0.073870 0.291733 Mg\n0.950308 0.682715 0.299019 Si\n0.406888 0.852785 0.500309 Si\n0.022994 0.273206 0.708892 Si\n0.582709 0.217715 0.673859 Si\n0.782199 0.727305 0.001793 Si\n0.906812 0.345187 0.104811 Si\n0.182676 0.422588 0.447999 Si\n0.454749 0.070875 0.934419 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.342177137840408,
"density_atomic": 0.05329593100213354,
"volume": 262.68421879035293,
"volume_molar": 11.299438149901015,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.77673174,
"energy_per_atom": -3.62690941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.34473174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.572000Z",
"spacegroup": 1
},
{
"id": "mp-292",
"created_at": "2022-09-04T14:48:18.529038Z",
"structure_string": "V6 As2\n1.0\n4.735801 0.000000 0.000000\n0.000000 4.735801 0.000000\n0.000000 0.000000 4.735801\nV As\n6 2\ndirect\n0.500000 0.250000 0.000000 V\n0.500000 0.750000 0.000000 V\n0.250000 0.000000 0.500000 V\n0.750000 0.000000 0.500000 V\n0.000000 0.500000 0.250000 V\n0.000000 0.500000 0.750000 V\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"As"
],
"chemical_system": "As-V",
"density": 7.1211430034229615,
"density_atomic": 0.07531988570346049,
"volume": 106.21365029013114,
"volume_molar": 7.995419408507308,
"formula_full": "V6 As2",
"formula_reduced": "V3As",
"formula_anonymous": "AB3",
"energy": -67.43317546,
"energy_per_atom": -8.4291469325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.43317546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.570000Z",
"spacegroup": 223
},
{
"id": "mp-1207672",
"created_at": "2022-09-04T14:48:18.529577Z",
"structure_string": "Tm4 Ni4 As4\n1.0\n2.014459 -3.489145 0.000000\n2.014459 3.489145 0.000000\n0.000000 0.000000 15.180408\nTm Ni As\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Tm\n0.000000 0.000000 0.750000 Tm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333333 0.666667 0.136067 Ni\n0.666667 0.333333 0.863933 Ni\n0.666667 0.333333 0.636067 Ni\n0.333333 0.666667 0.363933 Ni\n0.333333 0.666667 0.620117 As\n0.666667 0.333333 0.379883 As\n0.666667 0.333333 0.120117 As\n0.333333 0.666667 0.879883 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"Ni",
"As"
],
"chemical_system": "As-Ni-Tm",
"density": 9.417035802795946,
"density_atomic": 0.05623288373418142,
"volume": 213.39826811524063,
"volume_molar": 10.70928673775166,
"formula_full": "Tm4 Ni4 As4",
"formula_reduced": "TmNiAs",
"formula_anonymous": "ABC",
"energy": -72.16083358,
"energy_per_atom": -6.013402798333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.16083358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.936000Z",
"spacegroup": 194
},
{
"id": "mp-1182015",
"created_at": "2022-09-04T14:48:18.559961Z",
"structure_string": "Cd1 C1 N2\n1.0\n9.339469 -1.271360 0.000000\n9.339469 1.271360 0.000000\n9.166402 0.000000 2.195248\nCd C N\n1 1 2\ndirect\n0.997141 0.997141 0.997141 Cd\n0.251308 0.251308 0.251308 C\n0.811093 0.811093 0.811093 N\n0.451457 0.451457 0.451457 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"C",
"N"
],
"chemical_system": "C-Cd-N",
"density": 4.855453098186792,
"density_atomic": 0.07672831787682431,
"volume": 52.131991299762284,
"volume_molar": 7.848654742656596,
"formula_full": "Cd1 C1 N2",
"formula_reduced": "CdCN2",
"formula_anonymous": "ABC2",
"energy": -17.272935,
"energy_per_atom": -4.31823375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.550935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.991000Z",
"spacegroup": 160
}
]
}