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=structure_string&page=163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=structure_string&page=161",
"results": [
{
"id": "mp-625320",
"created_at": "2022-09-04T14:48:16.587509Z",
"structure_string": "Al2 H6 O6\n1.0\n5.062902 0.000000 0.000000\n2.460607 4.520353 0.000000\n2.400071 1.424597 4.851036\nAl H O\n2 6 6\ndirect\n0.325214 0.333105 0.006705 Al\n0.674786 0.666895 0.993295 Al\n0.497472 0.846204 0.405259 H\n0.502528 0.153796 0.594741 H\n0.152732 0.625303 0.366849 H\n0.847268 0.374697 0.633151 H\n0.893034 0.136135 0.228619 H\n0.106966 0.863865 0.771381 H\n0.565864 0.936177 0.207479 O\n0.434136 0.063823 0.792521 O\n0.312340 0.554331 0.209294 O\n0.687660 0.445669 0.790706 O\n0.919842 0.313753 0.223232 O\n0.080158 0.686247 0.776768 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.3333889659208586,
"density_atomic": 0.1261019104816024,
"volume": 111.02131558936631,
"volume_molar": 4.775614213139616,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -85.70462256,
"energy_per_atom": -6.121758754285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.58262256,
"band_gap": 4.6615,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.992000Z",
"spacegroup": 2
},
{
"id": "mp-37836",
"created_at": "2022-09-04T14:46:18.858787Z",
"structure_string": "Al2 H6 O6\n1.0\n5.065757 0.000000 0.000000\n-2.385552 4.474014 0.000000\n-0.576335 -2.037792 4.811956\nAl H O\n2 6 6\ndirect\n0.168916 0.329411 0.003711 Al\n0.831084 0.670589 0.996289 Al\n0.063791 0.633537 0.410542 H\n0.936209 0.366463 0.589458 H\n0.542561 0.912073 0.209429 H\n0.284899 0.170968 0.409006 H\n0.715101 0.829032 0.590994 H\n0.457439 0.087927 0.790571 H\n0.052983 0.518505 0.780810 O\n0.199722 0.088109 0.205587 O\n0.565851 0.733133 0.217513 O\n0.434149 0.266867 0.782487 O\n0.800278 0.911891 0.794413 O\n0.947017 0.481495 0.219190 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.375363997254092,
"density_atomic": 0.1283703413865874,
"volume": 109.05945913035308,
"volume_molar": 4.6912243863746665,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -85.94634123,
"energy_per_atom": -6.139024373571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.82434123,
"band_gap": 4.9076,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.892000Z",
"spacegroup": 2
},
{
"id": "mp-699431",
"created_at": "2022-09-04T14:39:24.568719Z",
"structure_string": "Al2 H8 Se4 O16\n1.0\n6.640272 0.000000 0.000000\n0.000000 7.408615 0.000000\n0.000000 5.240102 7.221095\nAl H Se O\n2 8 4 16\ndirect\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.249850 0.813490 0.280384 H\n0.250150 0.813490 0.780384 H\n0.750150 0.186510 0.719616 H\n0.749850 0.186510 0.219616 H\n0.783367 0.189441 0.039335 H\n0.716633 0.189441 0.539335 H\n0.216633 0.810559 0.960665 H\n0.283367 0.810559 0.460665 H\n0.295987 0.238786 0.905940 Se\n0.204013 0.238786 0.405940 Se\n0.704013 0.761214 0.094060 Se\n0.795987 0.761214 0.594060 Se\n0.795491 0.026456 0.957131 O\n0.704509 0.026456 0.457131 O\n0.204509 0.973544 0.042869 O\n0.295491 0.973544 0.542869 O\n0.278283 0.713929 0.416129 O\n0.221717 0.713929 0.916129 O\n0.721717 0.286071 0.583871 O\n0.778283 0.286071 0.083871 O\n0.407280 0.413777 0.349901 O\n0.092720 0.413777 0.849901 O\n0.592720 0.586223 0.650099 O\n0.907280 0.586223 0.150099 O\n0.161416 0.272638 0.200688 O\n0.338584 0.272638 0.700688 O\n0.838584 0.727362 0.799312 O\n0.661416 0.727362 0.299312 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Al",
"H",
"Se",
"O"
],
"chemical_system": "Al-H-O-Se",
"density": 2.9628825202343494,
"density_atomic": 0.08444915340769354,
"volume": 355.2433480910055,
"volume_molar": 7.131084820859042,
"formula_full": "Al2 H8 Se4 O16",
"formula_reduced": "AlH4(SeO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -174.10957376,
"energy_per_atom": -5.803652458666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.11757376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9990241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.658000Z",
"spacegroup": 14
},
{
"id": "mp-7906",
"created_at": "2022-09-04T14:48:29.819096Z",
"structure_string": "Al2 Hg1 S4\n1.0\n-2.816710 2.816710 5.159615\n2.816710 -2.816710 5.159615\n2.816710 2.816710 -5.159615\nAl Hg S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.868454 0.416812 0.014468 S\n0.402344 0.853986 0.985532 S\n0.146014 0.131546 0.548358 S\n0.583188 0.597656 0.451642 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Hg",
"S"
],
"chemical_system": "Al-Hg-S",
"density": 3.882167802914123,
"density_atomic": 0.04275003560358424,
"volume": 163.74255368837888,
"volume_molar": 14.086867238761068,
"formula_full": "Al2 Hg1 S4",
"formula_reduced": "Al2HgS4",
"formula_anonymous": "AB2C4",
"energy": -32.09458933,
"energy_per_atom": -4.5849413328571424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.082589330000005,
"band_gap": 2.0244000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.057000Z",
"spacegroup": 82
},
{
"id": "mp-3038",
"created_at": "2022-09-04T14:43:17.708405Z",
"structure_string": "Al2 Hg1 Se4\n1.0\n-2.940321 2.940321 5.461965\n2.940321 -2.940321 5.461965\n2.940321 2.940321 -5.461965\nAl Hg Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.865511 0.408139 0.997393 Se\n0.410746 0.868118 0.002607 Se\n0.591861 0.589254 0.457372 Se\n0.131882 0.134489 0.542628 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Hg",
"Se"
],
"chemical_system": "Al-Hg-Se",
"density": 5.0144689650166425,
"density_atomic": 0.03705950758003383,
"volume": 188.88540234601814,
"volume_molar": 16.249921149099364,
"formula_full": "Al2 Hg1 Se4",
"formula_reduced": "Al2HgSe4",
"formula_anonymous": "AB2C4",
"energy": -28.49540321,
"energy_per_atom": -4.070771887142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.60740321,
"band_gap": 1.4253999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.178000Z",
"spacegroup": 82
},
{
"id": "mp-7910",
"created_at": "2022-09-04T14:40:19.390030Z",
"structure_string": "Al2 Hg1 Te4\n1.0\n-3.142682 3.142682 5.985912\n3.142682 -3.142682 5.985912\n3.142682 3.142682 -5.985912\nAl Hg Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.863775 0.395424 0.982704 Te\n0.412720 0.881071 0.017296 Te\n0.118929 0.136225 0.531649 Te\n0.604576 0.587280 0.468351 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Hg",
"Te"
],
"chemical_system": "Al-Hg-Te",
"density": 5.371464354666746,
"density_atomic": 0.029601031467833237,
"volume": 236.47824595594716,
"volume_molar": 20.344361197494496,
"formula_full": "Al2 Hg1 Te4",
"formula_reduced": "Al2HgTe4",
"formula_anonymous": "AB2C4",
"energy": -24.72845516,
"energy_per_atom": -3.5326364514285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.04045516,
"band_gap": 1.1108000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002703,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.937000Z",
"spacegroup": 82
},
{
"id": "mp-1182875",
"created_at": "2022-09-04T14:41:35.596048Z",
"structure_string": "Al2 Hg4 O4 F10\n1.0\n-3.902168 3.902168 4.371376\n3.902168 -3.902168 4.371376\n3.902168 3.902168 -4.371376\nAl Hg O F\n2 4 4 10\ndirect\n0.724303 0.724303 0.000000 Al\n0.224303 0.224303 0.000000 Al\n0.325076 0.825076 0.164003 Hg\n0.661073 0.161073 0.835997 Hg\n0.161073 0.325076 0.500000 Hg\n0.825076 0.661073 0.500000 Hg\n0.133059 0.633059 0.763450 O\n0.869609 0.369609 0.236550 O\n0.369609 0.133059 0.500000 O\n0.633059 0.869609 0.500000 O\n0.517919 0.517919 0.000000 F\n0.017919 0.017919 0.000000 F\n0.526398 0.750622 0.771990 F\n0.978631 0.754408 0.228010 F\n0.478631 0.250622 0.224224 F\n0.026398 0.254408 0.775776 F\n0.754407 0.526398 0.775776 F\n0.750622 0.978631 0.224224 F\n0.254407 0.478631 0.228010 F\n0.250622 0.026398 0.771990 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Al",
"Hg",
"O",
"F"
],
"chemical_system": "Al-F-Hg-O",
"density": 6.924703747077972,
"density_atomic": 0.0751172905150714,
"volume": 266.2502848926271,
"volume_molar": 8.01698346506751,
"formula_full": "Al2 Hg4 O4 F10",
"formula_reduced": "AlHg2O2F5",
"formula_anonymous": "AB2C2D5",
"energy": -86.27939674999999,
"energy_per_atom": -4.313969837499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.91139675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0116129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.692000Z",
"spacegroup": 108
},
{
"id": "mp-1189716",
"created_at": "2022-09-04T14:42:02.186080Z",
"structure_string": "Al2 Hg4 O4 F10\n1.0\n-4.471912 4.471912 3.700911\n4.471912 -4.471912 3.700911\n4.471912 4.471912 -3.700911\nAl Hg O F\n2 4 4 10\ndirect\n0.762227 0.762227 0.000000 Al\n0.262227 0.262227 0.000000 Al\n0.888626 0.388626 0.290786 Hg\n0.097840 0.597840 0.709214 Hg\n0.388626 0.097840 0.500000 Hg\n0.597840 0.888626 0.500000 Hg\n0.685474 0.185474 0.942024 O\n0.243450 0.743450 0.057976 O\n0.185474 0.243450 0.500000 O\n0.743450 0.685474 0.500000 O\n0.513412 0.513412 0.000000 F\n0.013412 0.013412 0.000000 F\n0.721650 0.562032 0.758645 F\n0.803386 0.963004 0.241355 F\n0.221650 0.463004 0.159618 F\n0.303386 0.062032 0.840382 F\n0.562032 0.803386 0.840382 F\n0.963004 0.721650 0.159618 F\n0.463004 0.303386 0.241355 F\n0.062032 0.221650 0.758645 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Al",
"Hg",
"O",
"F"
],
"chemical_system": "Al-F-Hg-O",
"density": 6.227821396088822,
"density_atomic": 0.06755770155270356,
"volume": 296.04322734984504,
"volume_molar": 8.914069930727244,
"formula_full": "Al2 Hg4 O4 F10",
"formula_reduced": "AlHg2O2F5",
"formula_anonymous": "AB2C2D5",
"energy": -81.81801695000001,
"energy_per_atom": -4.0909008475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.45001695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9438659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.595000Z",
"spacegroup": 108
},
{
"id": "mp-27935",
"created_at": "2022-09-04T14:48:24.197449Z",
"structure_string": "Al2 I2 Cl12\n1.0\n11.862518 0.000000 0.000000\n0.000000 6.354327 0.000000\n0.000000 1.098784 7.354370\nAl I Cl\n2 2 12\ndirect\n0.091750 0.412026 0.510567 Al\n0.591750 0.587974 0.489433 Al\n0.742308 0.006904 0.798987 I\n0.242308 0.993096 0.201013 I\n0.761451 0.708415 0.548187 Cl\n0.261451 0.291585 0.451813 Cl\n0.211076 0.734142 0.009451 Cl\n0.711076 0.265858 0.990549 Cl\n0.363206 0.208162 0.999794 Cl\n0.863206 0.791838 0.000206 Cl\n0.053562 0.318137 0.789693 Cl\n0.553562 0.681863 0.210307 Cl\n0.104033 0.764093 0.476081 Cl\n0.604033 0.235907 0.523919 Cl\n0.473616 0.681038 0.676275 Cl\n0.973616 0.318962 0.323725 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Al",
"I",
"Cl"
],
"chemical_system": "Al-Cl-I",
"density": 2.196263187708041,
"density_atomic": 0.02886210899321807,
"volume": 554.3600436045623,
"volume_molar": 20.865213839415077,
"formula_full": "Al2 I2 Cl12",
"formula_reduced": "AlICl6",
"formula_anonymous": "ABC6",
"energy": -53.921568570000005,
"energy_per_atom": -3.3700980356250003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.55356857,
"band_gap": 2.291,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.218000Z",
"spacegroup": 4
},
{
"id": "mp-1106104",
"created_at": "2022-09-04T14:40:59.588343Z",
"structure_string": "Al2 I6 N10\n1.0\n3.526021 -5.847615 0.000000\n3.526021 5.847615 0.000000\n0.000000 0.000000 8.447738\nAl I N\n2 6 10\ndirect\n0.191555 0.808445 0.250000 Al\n0.808445 0.191555 0.750000 Al\n0.756117 0.243883 0.250000 I\n0.243883 0.756117 0.750000 I\n0.770872 0.770872 0.000000 I\n0.770872 0.770872 0.500000 I\n0.229128 0.229128 0.000000 I\n0.229128 0.229128 0.500000 I\n0.355901 0.644099 0.250000 N\n0.644099 0.355901 0.750000 N\n0.099144 0.900856 0.434502 N\n0.900856 0.099144 0.565498 N\n0.099144 0.900856 0.065498 N\n0.900856 0.099144 0.934502 N\n0.437377 0.131858 0.250000 N\n0.131858 0.437377 0.750000 N\n0.562623 0.868142 0.750000 N\n0.868142 0.562623 0.250000 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"I",
"N"
],
"chemical_system": "Al-I-N",
"density": 4.554346818874827,
"density_atomic": 0.051669993555289666,
"volume": 348.3646650882399,
"volume_molar": 11.655005827620215,
"formula_full": "Al2 I6 N10",
"formula_reduced": "AlI3N5",
"formula_anonymous": "AB3C5",
"energy": -81.07061066999998,
"energy_per_atom": -4.503922814999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.18661067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3704781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.722000Z",
"spacegroup": 63
},
{
"id": "mp-1214899",
"created_at": "2022-09-04T14:47:58.411616Z",
"structure_string": "Al2 I6 N10\n1.0\n3.780585 4.376778 0.000000\n-3.780585 4.376778 0.000000\n0.000000 0.000000 7.989579\nAl I N\n2 6 10\ndirect\n0.230290 0.230290 0.250000 Al\n0.769710 0.769710 0.750000 Al\n0.783236 0.783236 0.250000 I\n0.216764 0.216764 0.750000 I\n0.270027 0.729973 0.000000 I\n0.729973 0.270027 0.000000 I\n0.729973 0.270027 0.500000 I\n0.270027 0.729973 0.500000 I\n0.565973 0.143656 0.250000 N\n0.434027 0.856344 0.750000 N\n0.143656 0.565973 0.250000 N\n0.856344 0.434027 0.750000 N\n0.012049 0.012049 0.250000 N\n0.987951 0.987951 0.750000 N\n0.212030 0.212030 0.006920 N\n0.787970 0.787970 0.993080 N\n0.787970 0.787970 0.506920 N\n0.212030 0.212030 0.493080 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"I",
"N"
],
"chemical_system": "Al-I-N",
"density": 6.000573788827599,
"density_atomic": 0.06807773349886458,
"volume": 264.4036320671606,
"volume_molar": 8.845977165353839,
"formula_full": "Al2 I6 N10",
"formula_reduced": "AlI3N5",
"formula_anonymous": "AB3C5",
"energy": -78.09825654,
"energy_per_atom": -4.33879203,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.21425654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.100000Z",
"spacegroup": 63
},
{
"id": "mp-555903",
"created_at": "2022-09-04T14:41:46.380005Z",
"structure_string": "Al2 I6 O18\n1.0\n4.554065 -7.887872 0.000000\n4.554065 7.887872 0.000000\n0.000000 0.000000 5.342791\nAl I O\n2 6 18\ndirect\n0.333333 0.666667 0.083132 Al\n0.666667 0.333333 0.583132 Al\n0.336965 0.314349 0.224895 I\n0.663035 0.685651 0.724895 I\n0.022615 0.336965 0.724895 I\n0.977385 0.663035 0.224895 I\n0.314349 0.977385 0.724895 I\n0.685651 0.022615 0.224895 I\n0.131480 0.551470 0.878849 O\n0.516987 0.805216 0.305521 O\n0.288229 0.483013 0.305521 O\n0.194784 0.711771 0.305521 O\n0.483013 0.194784 0.805521 O\n0.805216 0.288229 0.805521 O\n0.580010 0.131480 0.378849 O\n0.216812 0.172115 0.475992 O\n0.172115 0.955302 0.975992 O\n0.448530 0.580010 0.878849 O\n0.827885 0.044698 0.475992 O\n0.551470 0.419990 0.378849 O\n0.419990 0.868520 0.878849 O\n0.955302 0.783188 0.475992 O\n0.711771 0.516987 0.805521 O\n0.044698 0.216812 0.975992 O\n0.868520 0.448530 0.378849 O\n0.783188 0.827885 0.975992 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Al",
"I",
"O"
],
"chemical_system": "Al-I-O",
"density": 4.773276461827562,
"density_atomic": 0.06773546040362736,
"volume": 383.8462135647882,
"volume_molar": 8.890676647231444,
"formula_full": "Al2 I6 O18",
"formula_reduced": "Al(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -139.54513151,
"energy_per_atom": -5.367120442692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.17913151,
"band_gap": 3.3466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.839000Z",
"spacegroup": 173
}
]
}