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=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=62",
"results": [
{
"id": "mp-1209282",
"created_at": "2022-09-04T14:47:30.701629Z",
"structure_string": "Rb6 Sc2 F12\n1.0\n6.536515 0.000000 0.000000\n0.000000 6.536515 0.000000\n0.000000 0.000000 9.466516\nRb Sc F\n6 2 12\ndirect\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.142776 0.277404 0.000000 F\n0.857224 0.722596 0.000000 F\n0.722596 0.142776 0.000000 F\n0.357224 0.777404 0.500000 F\n0.277404 0.857224 0.000000 F\n0.642776 0.222596 0.500000 F\n0.777404 0.642776 0.500000 F\n0.222596 0.357224 0.500000 F\n0.000000 0.000000 0.215750 F\n0.000000 0.000000 0.784250 F\n0.500000 0.500000 0.284250 F\n0.500000 0.500000 0.715750 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"F"
],
"chemical_system": "F-Rb-Sc",
"density": 3.4104393400532156,
"density_atomic": 0.049447836903618814,
"volume": 404.466630946526,
"volume_molar": 12.178774921414758,
"formula_full": "Rb6 Sc2 F12",
"formula_reduced": "Rb3ScF6",
"formula_anonymous": "AB3C6",
"energy": -112.41751656,
"energy_per_atom": -5.620875828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.87351656,
"band_gap": 6.2397,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.095000Z",
"spacegroup": 128
},
{
"id": "mp-13799",
"created_at": "2022-09-04T14:39:58.160332Z",
"structure_string": "K2 Na1 Y1 F6\n1.0\n0.000000 4.458286 4.458286\n4.458286 0.000000 4.458286\n4.458286 4.458286 0.000000\nK Na Y F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.755598 0.244402 0.244402 F\n0.244402 0.244402 0.755598 F\n0.244402 0.755598 0.755598 F\n0.244402 0.755598 0.244402 F\n0.755598 0.244402 0.755598 F\n0.755598 0.755598 0.244402 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Y",
"F"
],
"chemical_system": "F-K-Na-Y",
"density": 2.849095136413745,
"density_atomic": 0.05642430637214028,
"volume": 177.22858539095023,
"volume_molar": 10.67295487919982,
"formula_full": "K2 Na1 Y1 F6",
"formula_reduced": "K2NaYF6",
"formula_anonymous": "ABC2D6",
"energy": -57.07402554,
"energy_per_atom": -5.707402554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.30202554,
"band_gap": 6.2393,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.142000Z",
"spacegroup": 225
},
{
"id": "mp-23683",
"created_at": "2022-09-04T14:41:06.581566Z",
"structure_string": "H12 C6 O6\n1.0\n3.923447 -4.758787 0.000000\n3.923447 4.758787 0.000000\n-1.848532 0.000000 5.884082\nH C O\n12 6 6\ndirect\n0.241984 0.734191 0.449496 H\n0.734191 0.449496 0.241984 H\n0.449496 0.241984 0.734191 H\n0.949496 0.234191 0.741984 H\n0.234191 0.741984 0.949496 H\n0.741984 0.949496 0.234191 H\n0.522515 0.806179 0.642502 H\n0.806179 0.642502 0.522515 H\n0.022515 0.142502 0.306179 H\n0.142502 0.306179 0.022515 H\n0.306179 0.022515 0.142502 H\n0.642502 0.522515 0.806179 H\n0.892219 0.010562 0.172910 C\n0.672910 0.510562 0.392219 C\n0.510562 0.392219 0.672910 C\n0.010562 0.172910 0.892219 C\n0.172910 0.892219 0.010562 C\n0.392219 0.672910 0.510562 C\n0.320145 0.484311 0.603987 O\n0.484311 0.603987 0.320145 O\n0.603987 0.320145 0.484311 O\n0.103987 0.984311 0.820145 O\n0.984311 0.820145 0.103987 O\n0.820145 0.103987 0.984311 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.3615223346136895,
"density_atomic": 0.10922912957060459,
"volume": 219.72160809435587,
"volume_molar": 5.513310216490693,
"formula_full": "H12 C6 O6",
"formula_reduced": "H2CO",
"formula_anonymous": "ABC2",
"energy": -143.26023736000002,
"energy_per_atom": -5.9691765566666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.99023736,
"band_gap": 6.2388,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.496000Z",
"spacegroup": 161
},
{
"id": "mp-24810",
"created_at": "2022-09-04T14:43:42.935291Z",
"structure_string": "Na4 B4 H16\n1.0\n4.272996 0.000000 0.000000\n0.000000 7.021445 0.000000\n0.000000 0.000000 7.540040\nNa B H\n4 4 16\ndirect\n0.250000 0.251568 0.510772 Na\n0.750000 0.748432 0.489228 Na\n0.750000 0.751568 0.989228 Na\n0.250000 0.248432 0.010772 Na\n0.250000 0.923273 0.773385 B\n0.750000 0.076727 0.226615 B\n0.750000 0.423273 0.726615 B\n0.250000 0.576727 0.273385 B\n0.515090 0.509495 0.680535 H\n0.015090 0.490505 0.319465 H\n0.484910 0.009495 0.819465 H\n0.984910 0.990505 0.180535 H\n0.484910 0.490505 0.319465 H\n0.984910 0.509495 0.680535 H\n0.515090 0.990505 0.180535 H\n0.015090 0.009495 0.819465 H\n0.250000 0.737405 0.336028 H\n0.750000 0.262595 0.663972 H\n0.750000 0.237405 0.163972 H\n0.250000 0.762595 0.836028 H\n0.750000 0.090096 0.389995 H\n0.250000 0.909904 0.610005 H\n0.250000 0.590096 0.110005 H\n0.750000 0.409904 0.889995 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"B",
"H"
],
"chemical_system": "B-H-Na",
"density": 1.11081524455256,
"density_atomic": 0.10609101570532507,
"volume": 226.22085235437478,
"volume_molar": 5.676390898855093,
"formula_full": "Na4 B4 H16",
"formula_reduced": "NaBH4",
"formula_anonymous": "ABC4",
"energy": -96.26467668,
"energy_per_atom": -4.011028195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.40067668,
"band_gap": 6.2386,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.219000Z",
"spacegroup": 62
},
{
"id": "mp-768369",
"created_at": "2022-09-04T14:42:11.752832Z",
"structure_string": "Ba8 Y4 F28\n1.0\n8.143786 0.000000 0.000000\n0.000000 8.989168 0.000000\n0.000000 0.000000 11.344829\nBa Y F\n8 4 28\ndirect\n0.250000 0.106999 0.742597 Ba\n0.750000 0.194778 0.894534 Ba\n0.250000 0.305222 0.394534 Ba\n0.750000 0.393001 0.242597 Ba\n0.250000 0.606999 0.757403 Ba\n0.750000 0.694778 0.605466 Ba\n0.250000 0.805222 0.105466 Ba\n0.750000 0.893001 0.257403 Ba\n0.750000 0.186173 0.556496 Y\n0.250000 0.313827 0.056496 Y\n0.750000 0.686173 0.943504 Y\n0.250000 0.813827 0.443504 Y\n0.250000 0.043054 0.512609 F\n0.250000 0.093557 0.134021 F\n0.750000 0.133340 0.123819 F\n0.569781 0.125952 0.692037 F\n0.930219 0.125952 0.692037 F\n0.574924 0.251081 0.416449 F\n0.925076 0.251081 0.416449 F\n0.074924 0.248919 0.916449 F\n0.425076 0.248919 0.916449 F\n0.069781 0.374048 0.192037 F\n0.430219 0.374048 0.192037 F\n0.250000 0.366660 0.623819 F\n0.750000 0.406443 0.634021 F\n0.750000 0.456946 0.012609 F\n0.250000 0.543054 0.987391 F\n0.250000 0.593557 0.365979 F\n0.750000 0.633340 0.376181 F\n0.569781 0.625952 0.807963 F\n0.930219 0.625952 0.807963 F\n0.574924 0.751081 0.083551 F\n0.925076 0.751081 0.083551 F\n0.074924 0.748919 0.583551 F\n0.425076 0.748919 0.583551 F\n0.069781 0.874048 0.307963 F\n0.430219 0.874048 0.307963 F\n0.250000 0.866660 0.876181 F\n0.750000 0.906443 0.865979 F\n0.750000 0.956946 0.487391 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 3.9712489198584033,
"density_atomic": 0.048163294609283744,
"volume": 830.5079692843474,
"volume_molar": 12.50358973333024,
"formula_full": "Ba8 Y4 F28",
"formula_reduced": "Ba2YF7",
"formula_anonymous": "AB2C7",
"energy": -264.19834255,
"energy_per_atom": -6.60495856375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.26234255,
"band_gap": 6.2373,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.576000Z",
"spacegroup": 62
},
{
"id": "mp-574060",
"created_at": "2022-09-04T14:43:15.933393Z",
"structure_string": "K2 B2 C8 N8\n1.0\n-3.571158 3.571158 7.250597\n3.571158 -3.571158 7.250597\n3.571158 3.571158 -7.250597\nK B C N\n2 2 8 8\ndirect\n0.750000 0.250000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 B\n0.250000 0.750000 0.500000 B\n0.464267 0.913847 0.753786 C\n0.663847 0.410061 0.949580 C\n0.460481 0.714267 0.050420 C\n0.289519 0.535733 0.449580 C\n0.160061 0.710481 0.246214 C\n0.589939 0.539519 0.253786 C\n0.086153 0.839939 0.550420 C\n0.285733 0.336153 0.746214 C\n0.782974 0.340356 0.910564 N\n0.659644 0.570208 0.442618 N\n0.967026 0.909644 0.589436 N\n0.429792 0.872410 0.089436 N\n0.127590 0.217026 0.557382 N\n0.090356 0.679792 0.057382 N\n0.320208 0.377590 0.410564 N\n0.622410 0.032974 0.942618 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"B",
"C",
"N"
],
"chemical_system": "B-C-K-N",
"density": 1.3825741004508634,
"density_atomic": 0.05407270637030649,
"volume": 369.8723689366288,
"volume_molar": 11.137117344855152,
"formula_full": "K2 B2 C8 N8",
"formula_reduced": "KB(CN)4",
"formula_anonymous": "ABC4D4",
"energy": -158.87295736000002,
"energy_per_atom": -7.943647868000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.98495736,
"band_gap": 6.237,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.083000Z",
"spacegroup": 88
},
{
"id": "mp-1221446",
"created_at": "2022-09-04T14:43:35.414205Z",
"structure_string": "N8 O4\n1.0\n6.005829 0.000000 0.000000\n0.000000 6.005829 0.000000\n0.000000 0.000000 6.005829\nN O\n8 4\ndirect\n0.498299 0.501701 0.001701 N\n0.501701 0.001701 0.498299 N\n0.001701 0.498299 0.501701 N\n0.998299 0.998299 0.998299 N\n0.388562 0.611438 0.111438 N\n0.611438 0.111438 0.388562 N\n0.111438 0.388562 0.611438 N\n0.888562 0.888562 0.888562 N\n0.613198 0.386802 0.886802 O\n0.386802 0.886802 0.613198 O\n0.886802 0.613198 0.386802 O\n0.113198 0.113198 0.113198 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"N",
"O"
],
"chemical_system": "N-O",
"density": 1.3494885347413759,
"density_atomic": 0.055393952984317076,
"volume": 216.6301437883914,
"volume_molar": 10.871476822939439,
"formula_full": "N8 O4",
"formula_reduced": "N2O",
"formula_anonymous": "AB2",
"energy": -88.73738486,
"energy_per_atom": -7.3947820716666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.98938486,
"band_gap": 6.2369,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.627000Z",
"spacegroup": 198
},
{
"id": "mp-979285",
"created_at": "2022-09-04T14:44:54.025207Z",
"structure_string": "Xe1\n1.0\n-2.947942 2.947942 2.947942\n2.947942 -2.947942 2.947942\n2.947942 2.947942 -2.947942\nXe\n1\ndirect\n0.000000 0.000000 0.000000 Xe\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Xe"
],
"chemical_system": "Xe",
"density": 2.127521091102082,
"density_atomic": 0.00975850310748719,
"volume": 102.47473295702005,
"volume_molar": 61.71172662105858,
"formula_full": "Xe1",
"formula_reduced": "Xe",
"formula_anonymous": "A",
"energy": -0.03423668,
"energy_per_atom": -0.03423668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.03423668,
"band_gap": 6.236800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.647000Z",
"spacegroup": 229
},
{
"id": "mp-1066989",
"created_at": "2022-09-04T14:48:05.537059Z",
"structure_string": "H2\n1.0\n1.312194 -2.252960 0.000000\n1.312194 2.252960 0.000000\n0.000000 0.000000 2.608958\nH\n2\ndirect\n0.582655 0.417345 0.000000 H\n0.417345 0.582655 0.000000 H\n",
"nsites": 2,
"nelements": 1,
"elements": [
"H"
],
"chemical_system": "H",
"density": 0.2170027119837974,
"density_atomic": 0.12965264572492172,
"volume": 15.425832529814404,
"volume_molar": 4.644826741736463,
"formula_full": "H2",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -6.68052013,
"energy_per_atom": -3.340260065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.68052013,
"band_gap": 6.2332,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.242000Z",
"spacegroup": 65
},
{
"id": "mp-15316",
"created_at": "2022-09-04T14:39:48.851220Z",
"structure_string": "Sr2 Mg2 F8\n1.0\n2.038511 -7.513708 0.000000\n2.038511 7.513708 0.000000\n0.000000 0.000000 5.600931\nSr Mg F\n2 2 8\ndirect\n0.669004 0.330996 0.750000 Sr\n0.330996 0.669004 0.250000 Sr\n0.088407 0.911593 0.250000 Mg\n0.911593 0.088407 0.750000 Mg\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.186013 0.813987 0.498012 F\n0.813987 0.186013 0.501988 F\n0.398887 0.601113 0.750000 F\n0.601113 0.398887 0.250000 F\n0.186013 0.813987 0.001988 F\n0.813987 0.186013 0.998012 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"F"
],
"chemical_system": "F-Mg-Sr",
"density": 3.637401991120741,
"density_atomic": 0.06993968230954264,
"volume": 171.57641561609879,
"volume_molar": 8.610477716136742,
"formula_full": "Sr2 Mg2 F8",
"formula_reduced": "SrMgF4",
"formula_anonymous": "ABC4",
"energy": -69.56462983,
"energy_per_atom": -5.797052485833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.86862983,
"band_gap": 6.2323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.200000Z",
"spacegroup": 63
},
{
"id": "mp-1187769",
"created_at": "2022-09-04T14:42:17.607817Z",
"structure_string": "Xe3\n1.0\n11.759570 -2.415816 0.000000\n11.759570 2.415816 0.000000\n11.263279 0.000000 4.154780\nXe\n3\ndirect\n0.000000 0.000000 0.000000 Xe\n0.222295 0.222295 0.222295 Xe\n0.777705 0.777705 0.777705 Xe\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Xe"
],
"chemical_system": "Xe",
"density": 2.7706304386431087,
"density_atomic": 0.012708313848579412,
"volume": 236.06593571304916,
"volume_molar": 47.387409783503095,
"formula_full": "Xe3",
"formula_reduced": "Xe",
"formula_anonymous": "A",
"energy": -0.1020993,
"energy_per_atom": -0.034033100000000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.1020993,
"band_gap": 6.2294,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.185000Z",
"spacegroup": 166
},
{
"id": "mp-777258",
"created_at": "2022-09-04T14:39:33.825116Z",
"structure_string": "Ba12 Y4 F36\n1.0\n6.088652 0.000000 0.000000\n0.000000 10.317855 0.000000\n0.000000 0.000000 15.813372\nBa Y F\n12 4 36\ndirect\n0.750000 0.053945 0.908887 Ba\n0.750000 0.166391 0.472763 Ba\n0.250000 0.241555 0.671543 Ba\n0.750000 0.258445 0.171543 Ba\n0.250000 0.333609 0.972763 Ba\n0.250000 0.446055 0.408887 Ba\n0.750000 0.553945 0.591113 Ba\n0.750000 0.666391 0.027237 Ba\n0.250000 0.741555 0.828457 Ba\n0.750000 0.758445 0.328457 Ba\n0.250000 0.833609 0.527237 Ba\n0.250000 0.946055 0.091113 Ba\n0.250000 0.038231 0.317001 Y\n0.750000 0.461769 0.817001 Y\n0.250000 0.538231 0.182999 Y\n0.750000 0.961769 0.682999 Y\n0.496060 0.045232 0.596320 F\n0.003940 0.045232 0.596320 F\n0.008132 0.071283 0.219715 F\n0.491868 0.071283 0.219715 F\n0.750000 0.157855 0.737165 F\n0.250000 0.210704 0.836634 F\n0.497402 0.145372 0.037088 F\n0.002598 0.145372 0.037088 F\n0.250000 0.188975 0.412346 F\n0.750000 0.311025 0.912346 F\n0.997402 0.354628 0.537088 F\n0.502598 0.354628 0.537088 F\n0.750000 0.289296 0.336634 F\n0.250000 0.342145 0.237165 F\n0.991868 0.428717 0.719715 F\n0.508132 0.428717 0.719715 F\n0.996060 0.454768 0.096320 F\n0.503940 0.454768 0.096320 F\n0.496060 0.545232 0.903680 F\n0.003940 0.545232 0.903680 F\n0.008132 0.571283 0.280285 F\n0.491868 0.571283 0.280285 F\n0.750000 0.657855 0.762835 F\n0.250000 0.710704 0.663366 F\n0.497402 0.645372 0.462912 F\n0.002598 0.645372 0.462912 F\n0.250000 0.688975 0.087654 F\n0.750000 0.811025 0.587654 F\n0.997402 0.854628 0.962912 F\n0.502598 0.854628 0.962912 F\n0.750000 0.789296 0.163366 F\n0.250000 0.842145 0.262835 F\n0.508132 0.928717 0.780285 F\n0.991868 0.928717 0.780285 F\n0.996060 0.954768 0.403680 F\n0.503940 0.954768 0.403680 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 4.492218586309588,
"density_atomic": 0.05234416584802585,
"volume": 993.424943497522,
"volume_molar": 11.50489393122524,
"formula_full": "Ba12 Y4 F36",
"formula_reduced": "Ba3YF9",
"formula_anonymous": "AB3C9",
"energy": -335.55906661,
"energy_per_atom": -6.453058973269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.92706661,
"band_gap": 6.227799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0056879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.350000Z",
"spacegroup": 62
}
]
}