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=12",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10",
"results": [
{
"id": "mp-1520741",
"created_at": "2022-09-04T14:42:44.713113Z",
"structure_string": "Sr1 Sm1 Hf1 Ti1 O6\n1.0\n0.000000 -4.028120 -4.028120\n4.028120 0.000000 -4.028120\n4.028120 -4.028120 0.000000\nSr Sm Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745458 0.254542 0.254542 O\n0.254542 0.745458 0.745458 O\n0.745458 0.254542 0.745458 O\n0.254542 0.745458 0.254542 O\n0.745458 0.745458 0.254542 O\n0.254542 0.254542 0.745458 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sm-Sr-Ti",
"density": 7.118007025613072,
"density_atomic": 0.07650024120233472,
"volume": 130.7185420965027,
"volume_molar": 7.872054604471248,
"formula_full": "Sr1 Sm1 Hf1 Ti1 O6",
"formula_reduced": "SrSmHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -89.41665145,
"energy_per_atom": -8.941665145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29465145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0499729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.849000Z",
"spacegroup": 216
},
{
"id": "mp-37949",
"created_at": "2022-09-04T14:42:44.715418Z",
"structure_string": "Nd2 Si2 Ag2\n1.0\n2.228118 -3.859214 0.000000\n2.228118 3.859214 0.000000\n0.000000 0.000000 7.860274\nNd Si Ag\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ag"
],
"chemical_system": "Ag-Nd-Si",
"density": 6.883920236782443,
"density_atomic": 0.04438605231362511,
"volume": 135.17759943157168,
"volume_molar": 13.567642189597011,
"formula_full": "Nd2 Si2 Ag2",
"formula_reduced": "NdSiAg",
"formula_anonymous": "ABC",
"energy": -29.11357267,
"energy_per_atom": -4.852262111666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.25557267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.120000Z",
"spacegroup": 194
},
{
"id": "mp-725918",
"created_at": "2022-09-04T14:42:44.716782Z",
"structure_string": "S4 N4 O16\n1.0\n8.480069 0.000000 0.000000\n0.000000 6.467618 0.000000\n0.000000 5.600657 8.086760\nS N O\n4 4 16\ndirect\n0.163037 0.563136 0.657701 S\n0.336963 0.563136 0.157701 S\n0.836963 0.436864 0.342299 S\n0.663037 0.436864 0.842299 S\n0.370868 0.106047 0.642444 N\n0.129132 0.106047 0.142444 N\n0.629132 0.893953 0.357556 N\n0.870868 0.893953 0.857556 N\n0.984178 0.570087 0.527478 O\n0.515822 0.570087 0.027478 O\n0.015822 0.429913 0.472522 O\n0.484178 0.429913 0.972522 O\n0.287682 0.653619 0.536936 O\n0.212318 0.653619 0.036936 O\n0.712318 0.346381 0.463064 O\n0.787682 0.346381 0.963064 O\n0.094767 0.733508 0.691209 O\n0.405233 0.733508 0.191209 O\n0.905233 0.266492 0.308791 O\n0.594767 0.266492 0.808791 O\n0.163975 0.297322 0.790601 O\n0.336025 0.297322 0.290601 O\n0.836025 0.702678 0.209399 O\n0.663975 0.702678 0.709399 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"S",
"N",
"O"
],
"chemical_system": "N-O-S",
"density": 1.6483786923772374,
"density_atomic": 0.054111919570911826,
"volume": 443.5252009226695,
"volume_molar": 11.129046627348323,
"formula_full": "S4 N4 O16",
"formula_reduced": "SNO4",
"formula_anonymous": "ABC4",
"energy": -124.79908389,
"energy_per_atom": -5.19996182875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.22308389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0008174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.116000Z",
"spacegroup": 14
},
{
"id": "mp-556485",
"created_at": "2022-09-04T14:42:44.721491Z",
"structure_string": "Zn12 S12\n1.0\n1.916692 -3.319807 0.000000\n1.916692 3.319807 0.000000\n0.000000 0.000000 38.926908\nZn S\n12 12\ndirect\n0.000000 0.000000 0.821092 Zn\n0.333333 0.666667 0.656691 Zn\n0.333333 0.666667 0.250550 Zn\n0.000000 0.000000 0.332918 Zn\n0.000000 0.000000 0.576406 Zn\n0.000000 0.000000 0.168082 Zn\n0.666667 0.333333 0.414663 Zn\n0.666667 0.333333 0.085899 Zn\n0.666667 0.333333 0.736703 Zn\n0.333333 0.666667 0.867340 Zn\n0.333333 0.666667 0.495768 Zn\n0.333333 0.666667 0.004036 Zn\n0.000000 0.000000 0.229501 S\n0.666667 0.333333 0.475563 S\n0.333333 0.666667 0.717069 S\n0.000000 0.000000 0.636966 S\n0.000000 0.000000 0.984688 S\n0.666667 0.333333 0.147259 S\n0.333333 0.666667 0.312046 S\n0.333333 0.666667 0.923636 S\n0.333333 0.666667 0.065584 S\n0.000000 0.000000 0.394088 S\n0.333333 0.666667 0.556402 S\n0.666667 0.333333 0.797048 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9207943263890743,
"density_atomic": 0.04844691986105842,
"volume": 495.3875307001958,
"volume_molar": 12.43038933593917,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -85.21522756,
"energy_per_atom": -3.5506344816666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.17922756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.789821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.023000Z",
"spacegroup": 156
},
{
"id": "mp-1102778",
"created_at": "2022-09-04T14:42:44.724160Z",
"structure_string": "Dy2 In8 Co1\n1.0\n4.671651 0.000000 0.000000\n0.000000 4.671651 0.000000\n0.000000 0.000000 11.865708\nDy In Co\n2 8 1\ndirect\n0.000000 0.000000 0.691897 Dy\n0.000000 0.000000 0.308103 Dy\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.693296 In\n0.500000 0.500000 0.306704 In\n0.500000 0.000000 0.879266 In\n0.000000 0.500000 0.879266 In\n0.500000 0.000000 0.120734 In\n0.000000 0.500000 0.120734 In\n0.000000 0.000000 0.000000 Co\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Dy",
"In",
"Co"
],
"chemical_system": "Co-Dy-In",
"density": 8.35189040634677,
"density_atomic": 0.04247743133970548,
"volume": 258.9610447964594,
"volume_molar": 14.177271482917675,
"formula_full": "Dy2 In8 Co1",
"formula_reduced": "Dy2In8Co",
"formula_anonymous": "AB2C8",
"energy": -41.48814442,
"energy_per_atom": -3.7716494927272723,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.48814442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0605928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.468000Z",
"spacegroup": 123
},
{
"id": "mp-570529",
"created_at": "2022-09-04T14:42:44.726854Z",
"structure_string": "Eu2 B4 Rh5\n1.0\n0.000000 5.003286 5.657942\n2.770220 0.000000 5.657942\n2.770220 5.003286 0.000000\nEu B Rh\n2 4 5\ndirect\n0.856464 0.856464 0.143536 Eu\n0.143536 0.143536 0.856464 Eu\n0.208764 0.532195 0.467805 B\n0.791236 0.467805 0.532195 B\n0.532195 0.208764 0.791236 B\n0.467805 0.791236 0.208764 B\n0.500000 0.500000 0.000000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Eu",
"B",
"Rh"
],
"chemical_system": "B-Eu-Rh",
"density": 9.12319299715527,
"density_atomic": 0.07013496894375822,
"volume": 156.84044871854135,
"volume_molar": 8.586502354951069,
"formula_full": "Eu2 B4 Rh5",
"formula_reduced": "Eu2B4Rh5",
"formula_anonymous": "A2B4C5",
"energy": -91.09833769,
"energy_per_atom": -8.281667062727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.09833769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.2546121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.812000Z",
"spacegroup": 69
},
{
"id": "mp-32742",
"created_at": "2022-09-04T14:42:44.335267Z",
"structure_string": "U16 N25\n1.0\n5.328164 -7.544750 0.000000\n5.328164 7.544750 0.000000\n-5.355300 0.000000 7.525513\nU N\n16 25\ndirect\n0.227334 0.749068 0.978632 U\n0.249755 0.021943 0.769102 U\n0.020834 0.020834 0.020834 U\n0.478207 0.731227 0.751757 U\n0.751757 0.478207 0.731227 U\n0.978632 0.227334 0.749068 U\n0.273582 0.250927 0.506254 U\n0.499098 0.995536 0.500385 U\n0.731227 0.751757 0.478207 U\n0.021943 0.769102 0.249755 U\n0.250927 0.506254 0.273582 U\n0.506254 0.273582 0.250927 U\n0.995536 0.500385 0.499098 U\n0.749068 0.978632 0.227334 U\n0.769102 0.249755 0.021943 U\n0.500385 0.499098 0.995536 U\n0.975482 0.739732 0.977200 N\n0.236462 0.265742 0.759541 N\n0.999448 0.472321 0.735176 N\n0.531612 0.505049 0.761258 N\n0.522866 0.264536 0.994109 N\n0.731494 0.232697 0.762760 N\n0.977200 0.975482 0.739732 N\n0.739732 0.977200 0.975482 N\n0.759541 0.236462 0.265742 N\n0.735176 0.999448 0.472321 N\n0.512876 0.230702 0.480137 N\n0.230702 0.480137 0.512876 N\n0.761258 0.531612 0.505049 N\n0.505049 0.761258 0.531612 N\n0.264536 0.994109 0.522866 N\n0.232697 0.762760 0.731494 N\n0.015067 0.019718 0.268985 N\n0.268985 0.015067 0.019718 N\n0.265742 0.759541 0.236462 N\n0.472321 0.735176 0.999448 N\n0.480137 0.512876 0.230702 N\n0.267388 0.267388 0.267388 N\n0.994109 0.522866 0.264536 N\n0.762760 0.731494 0.232697 N\n0.019718 0.268985 0.015067 N\n",
"nsites": 41,
"nelements": 2,
"elements": [
"U",
"N"
],
"chemical_system": "N-U",
"density": 11.413289736354198,
"density_atomic": 0.06776341946079162,
"volume": 605.0462082085878,
"volume_molar": 8.887008371064349,
"formula_full": "U16 N25",
"formula_reduced": "U16N25",
"formula_anonymous": "A16B25",
"energy": -455.59057611,
"energy_per_atom": -11.11196527097561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.56557611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9986615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.187000Z",
"spacegroup": 146
},
{
"id": "mp-19986",
"created_at": "2022-09-04T14:42:44.711566Z",
"structure_string": "Dy4 Ge4 Ru4\n1.0\n4.434612 0.000000 0.000000\n0.000000 7.052622 0.000000\n0.000000 0.000000 7.252422\nDy Ge Ru\n4 4 4\ndirect\n0.250000 0.985563 0.808252 Dy\n0.750000 0.014437 0.191748 Dy\n0.250000 0.485563 0.691748 Dy\n0.750000 0.514437 0.308252 Dy\n0.250000 0.297470 0.106260 Ge\n0.750000 0.702530 0.893740 Ge\n0.250000 0.797470 0.393740 Ge\n0.750000 0.202530 0.606260 Ge\n0.750000 0.845014 0.564125 Ru\n0.250000 0.154986 0.435875 Ru\n0.750000 0.345014 0.935875 Ru\n0.250000 0.654986 0.064125 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"Ru"
],
"chemical_system": "Dy-Ge-Ru",
"density": 9.845333078560667,
"density_atomic": 0.05290441835340932,
"volume": 226.8241552121078,
"volume_molar": 11.383058253795005,
"formula_full": "Dy4 Ge4 Ru4",
"formula_reduced": "DyGeRu",
"formula_anonymous": "ABC",
"energy": -82.67117733,
"energy_per_atom": -6.8892647775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.67117733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.467000Z",
"spacegroup": 62
},
{
"id": "mp-628568",
"created_at": "2022-09-04T14:42:44.493973Z",
"structure_string": "Fe1 Cu2 Sn1 S4\n1.0\n5.466918 0.000000 0.000000\n0.000000 5.466918 0.000000\n0.000000 0.000000 5.384191\nFe Cu Sn S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.264472 0.264472 0.263677 S\n0.735528 0.264472 0.736323 S\n0.264472 0.735528 0.736323 S\n0.735528 0.735528 0.263677 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Fe-S-Sn",
"density": 4.436270678249759,
"density_atomic": 0.0497146526725327,
"volume": 160.918352436162,
"volume_molar": 12.113412115473206,
"formula_full": "Fe1 Cu2 Sn1 S4",
"formula_reduced": "FeCu2SnS4",
"formula_anonymous": "ABC2D4",
"energy": -41.86618653,
"energy_per_atom": -5.23327331625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.85418653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9297912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.320000Z",
"spacegroup": 111
},
{
"id": "mp-1191227",
"created_at": "2022-09-04T14:42:44.739254Z",
"structure_string": "Re1 Ir2 N10 Cl10\n1.0\n4.306401 6.007414 0.000000\n-4.306401 6.007414 0.000000\n0.000000 3.408022 11.428870\nRe Ir N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.000000 Re\n0.666239 0.666239 0.709777 Ir\n0.333761 0.333761 0.290223 Ir\n0.511836 0.511836 0.768401 N\n0.488164 0.488164 0.231599 N\n0.503532 0.802565 0.548609 N\n0.802565 0.503532 0.548609 N\n0.496468 0.197435 0.451391 N\n0.197435 0.496468 0.451391 N\n0.545571 0.885996 0.764698 N\n0.885996 0.545571 0.764698 N\n0.454429 0.114004 0.235302 N\n0.114004 0.454429 0.235302 N\n0.195421 0.195421 0.979624 Cl\n0.804579 0.804579 0.020376 Cl\n0.036253 0.036253 0.801307 Cl\n0.963747 0.963747 0.198693 Cl\n0.731048 0.268952 0.000000 Cl\n0.268952 0.731048 0.000000 Cl\n0.878706 0.878706 0.599060 Cl\n0.121294 0.121294 0.400940 Cl\n0.347844 0.347844 0.520273 Cl\n0.652156 0.652156 0.479727 Cl\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Re",
"Ir",
"N",
"Cl"
],
"chemical_system": "Cl-Ir-N-Re",
"density": 2.991303158817663,
"density_atomic": 0.03889488731556057,
"volume": 591.3373604452752,
"volume_molar": 15.483116614123059,
"formula_full": "Re1 Ir2 N10 Cl10",
"formula_reduced": "ReIr2(NCl)10",
"formula_anonymous": "AB2C10D10",
"energy": -115.43067651,
"energy_per_atom": -5.018725065652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.68067650999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0005197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.724000Z",
"spacegroup": 12
},
{
"id": "mp-12940",
"created_at": "2022-09-04T14:42:44.497076Z",
"structure_string": "Ho1 In5 Rh1\n1.0\n4.656753 0.000000 0.000000\n0.000000 4.656753 0.000000\n0.000000 0.000000 7.550904\nHo In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.699250 In\n0.000000 0.500000 0.300750 In\n0.500000 0.000000 0.300750 In\n0.000000 0.500000 0.699250 In\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ho",
"In",
"Rh"
],
"chemical_system": "Ho-In-Rh",
"density": 8.53802793061462,
"density_atomic": 0.04274966198342629,
"volume": 163.7439847527647,
"volume_molar": 14.08699035406347,
"formula_full": "Ho1 In5 Rh1",
"formula_reduced": "HoIn5Rh",
"formula_anonymous": "ABC5",
"energy": -28.45314543,
"energy_per_atom": -4.064735061428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.45314543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.957000Z",
"spacegroup": 123
},
{
"id": "mp-10045",
"created_at": "2022-09-04T14:42:44.998514Z",
"structure_string": "Ba10 As6\n1.0\n4.782864 -8.284163 0.000000\n4.782864 8.284163 0.000000\n0.000000 0.000000 7.804907\nBa As\n10 6\ndirect\n0.000000 0.257094 0.750000 Ba\n0.000000 0.742906 0.250000 Ba\n0.257094 0.257094 0.250000 Ba\n0.257094 0.000000 0.750000 Ba\n0.742906 0.742906 0.750000 Ba\n0.742906 0.000000 0.250000 Ba\n0.333333 0.666667 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.606990 0.000000 0.750000 As\n0.606990 0.606990 0.250000 As\n0.000000 0.393010 0.250000 As\n0.000000 0.606990 0.750000 As\n0.393010 0.393010 0.750000 As\n0.393010 0.000000 0.250000 As\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ba",
"As"
],
"chemical_system": "As-Ba",
"density": 4.893883496759202,
"density_atomic": 0.02586935418744634,
"volume": 618.4924402853607,
"volume_molar": 23.2790533399646,
"formula_full": "Ba10 As6",
"formula_reduced": "Ba5As3",
"formula_anonymous": "A3B5",
"energy": -63.29635592,
"energy_per_atom": -3.956022245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.29635592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9915017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.308000Z",
"spacegroup": 193
}
]
}