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=37",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=35",
"results": [
{
"id": "mp-1190042",
"created_at": "2022-09-04T14:46:56.655360Z",
"structure_string": "U6 S10\n1.0\n-5.275354 5.275354 2.840283\n5.275354 -5.275354 2.840283\n5.275354 5.275354 -2.840283\nU S\n6 10\ndirect\n0.657805 0.157805 0.815609 U\n0.342195 0.842195 0.184391 U\n0.842195 0.657805 0.500000 U\n0.157805 0.342195 0.500000 U\n0.750000 0.750000 0.000000 U\n0.250000 0.250000 0.000000 U\n0.216331 0.080992 0.297324 S\n0.783669 0.919008 0.702676 S\n0.283669 0.580992 0.864661 S\n0.716331 0.419008 0.135339 S\n0.080992 0.783669 0.864661 S\n0.919008 0.216331 0.135339 S\n0.580992 0.716331 0.297324 S\n0.419008 0.283669 0.702676 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"U",
"S"
],
"chemical_system": "S-U",
"density": 9.184811467869478,
"density_atomic": 0.050605201769365046,
"volume": 316.173030450912,
"volume_molar": 11.90024058681974,
"formula_full": "U6 S10",
"formula_reduced": "U3S5",
"formula_anonymous": "A3B5",
"energy": -134.67021943,
"energy_per_atom": -8.416888714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.64021943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0775517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.336000Z",
"spacegroup": 140
},
{
"id": "mp-1112027",
"created_at": "2022-09-04T14:46:57.296576Z",
"structure_string": "K2 Tl1 Hg1 Cl6\n1.0\n0.000000 5.437209 5.437209\n5.437209 0.000000 5.437209\n5.437209 5.437209 0.000000\nK Tl Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746179 0.253821 0.253821 Cl\n0.253821 0.253821 0.746179 Cl\n0.253821 0.746179 0.746179 Cl\n0.253821 0.746179 0.253821 Cl\n0.746179 0.253821 0.746179 Cl\n0.746179 0.746179 0.253821 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-K-Tl",
"density": 3.5944322784107166,
"density_atomic": 0.031105839231228626,
"volume": 321.4830477861059,
"volume_molar": 19.36016165721736,
"formula_full": "K2 Tl1 Hg1 Cl6",
"formula_reduced": "K2TlHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -31.13848935,
"energy_per_atom": -3.113848935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.45448935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0278802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.658000Z",
"spacegroup": 225
},
{
"id": "mp-1189615",
"created_at": "2022-09-04T14:46:57.300132Z",
"structure_string": "Cs2 Zr2 U2 Te10\n1.0\n6.414934 0.000000 0.000000\n0.000000 8.599578 0.000000\n0.000000 0.000000 10.472650\nCs Zr U Te\n2 2 2 10\ndirect\n0.250000 0.500000 0.786165 Cs\n0.750000 0.500000 0.213835 Cs\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.250000 0.000000 0.340350 U\n0.750000 0.000000 0.659650 U\n0.250000 0.755048 0.122255 Te\n0.750000 0.755048 0.877745 Te\n0.750000 0.244952 0.877745 Te\n0.250000 0.244952 0.122255 Te\n0.500000 0.758657 0.500000 Te\n0.000000 0.758657 0.500000 Te\n0.500000 0.241343 0.500000 Te\n0.000000 0.241343 0.500000 Te\n0.250000 0.000000 0.766208 Te\n0.750000 0.000000 0.233792 Te\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Zr",
"U",
"Te"
],
"chemical_system": "Cs-Te-U-Zr",
"density": 6.324240472702172,
"density_atomic": 0.027694533920799128,
"volume": 577.7313330405497,
"volume_molar": 21.744871306453927,
"formula_full": "Cs2 Zr2 U2 Te10",
"formula_reduced": "CsZrUTe5",
"formula_anonymous": "ABCD5",
"energy": -90.73308016,
"energy_per_atom": -5.67081751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.51308016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1038388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.177000Z",
"spacegroup": 51
},
{
"id": "mp-1197955",
"created_at": "2022-09-04T14:46:57.303455Z",
"structure_string": "Gd6 Ge26 Ru8\n1.0\n9.070459 0.000000 0.000000\n0.000000 9.070459 0.000000\n0.000000 0.000000 9.070459\nGd Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Gd\n0.500000 0.250000 0.000000 Gd\n0.750000 0.000000 0.500000 Gd\n0.000000 0.500000 0.250000 Gd\n0.500000 0.750000 0.000000 Gd\n0.250000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.805970 0.351555 0.500000 Ge\n0.648445 0.500000 0.805970 Ge\n0.500000 0.194030 0.648445 Ge\n0.194030 0.648445 0.500000 Ge\n0.351555 0.500000 0.194030 Ge\n0.500000 0.805970 0.351555 Ge\n0.805970 0.648445 0.500000 Ge\n0.648445 0.500000 0.194030 Ge\n0.194030 0.351555 0.500000 Ge\n0.351555 0.500000 0.805970 Ge\n0.500000 0.805970 0.648445 Ge\n0.500000 0.194030 0.351555 Ge\n0.305970 0.000000 0.851555 Ge\n0.148445 0.305970 0.000000 Ge\n0.000000 0.148445 0.694030 Ge\n0.694030 0.000000 0.148445 Ge\n0.851555 0.694030 0.000000 Ge\n0.000000 0.851555 0.305970 Ge\n0.305970 0.000000 0.148445 Ge\n0.148445 0.694030 0.000000 Ge\n0.694030 0.000000 0.851555 Ge\n0.851555 0.305970 0.000000 Ge\n0.000000 0.148445 0.305970 Ge\n0.000000 0.851555 0.694030 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Gd",
"Ge",
"Ru"
],
"chemical_system": "Gd-Ge-Ru",
"density": 8.101141119271585,
"density_atomic": 0.05360091427883308,
"volume": 746.2559275000266,
"volume_molar": 11.235145595973789,
"formula_full": "Gd6 Ge26 Ru8",
"formula_reduced": "Gd3Ge13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -296.69168983,
"energy_per_atom": -7.41729224575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.69168983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.511892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.751000Z",
"spacegroup": 223
},
{
"id": "mp-1219057",
"created_at": "2022-09-04T14:46:56.688391Z",
"structure_string": "Sm3 Y3 Fe18\n1.0\n-2.577152 -4.463759 0.000000\n5.154305 0.000000 0.000000\n2.577152 -1.487920 16.422431\nSm Y Fe\n3 3 18\ndirect\n0.570960 0.141921 0.287119 Sm\n0.071052 0.142104 0.786844 Sm\n0.928977 0.857953 0.213070 Sm\n0.429065 0.858130 0.712804 Y\n0.000074 0.000148 0.999777 Y\n0.499754 0.999509 0.500737 Y\n0.040637 0.579125 0.380239 Fe\n0.540844 0.580069 0.879086 Fe\n0.538488 0.579125 0.380239 Fe\n0.039225 0.580069 0.879086 Fe\n0.040637 0.081273 0.380239 Fe\n0.540844 0.081689 0.879086 Fe\n0.459317 0.420902 0.119781 Fe\n0.959652 0.419488 0.620860 Fe\n0.961584 0.420902 0.119781 Fe\n0.459836 0.419488 0.620860 Fe\n0.459317 0.918635 0.119781 Fe\n0.959652 0.919304 0.620860 Fe\n0.666398 0.332797 0.000805 Fe\n0.166135 0.332271 0.501594 Fe\n0.833549 0.667099 0.499352 Fe\n0.333870 0.667740 0.998390 Fe\n0.249970 0.499939 0.250091 Fe\n0.750160 0.500320 0.749520 Fe\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Y",
"Fe"
],
"chemical_system": "Fe-Sm-Y",
"density": 7.572302927133933,
"density_atomic": 0.06351889629779434,
"volume": 377.84031837520115,
"volume_molar": 9.480864925244484,
"formula_full": "Sm3 Y3 Fe18",
"formula_reduced": "SmYFe6",
"formula_anonymous": "ABC6",
"energy": -186.77873855,
"energy_per_atom": -7.782447439583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.77873855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.8983063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.209000Z",
"spacegroup": 160
},
{
"id": "mp-570409",
"created_at": "2022-09-04T14:46:57.316987Z",
"structure_string": "Pr1 Al3\n1.0\n4.380321 0.000000 0.000000\n0.000000 4.380321 0.000000\n0.000000 0.000000 4.380321\nPr Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Al"
],
"chemical_system": "Al-Pr",
"density": 4.383239011456298,
"density_atomic": 0.04759290102474155,
"volume": 84.04614793119184,
"volume_molar": 12.653443329435502,
"formula_full": "Pr1 Al3",
"formula_reduced": "PrAl3",
"formula_anonymous": "AB3",
"energy": -17.41569636,
"energy_per_atom": -4.35392409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.41569636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.318000Z",
"spacegroup": 221
},
{
"id": "mp-1217895",
"created_at": "2022-09-04T14:46:56.689466Z",
"structure_string": "Ta1 Mo1\n1.0\n1.624791 -2.336975 0.000000\n1.624791 2.336975 0.000000\n0.000000 0.000000 4.477023\nTa Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ta",
"Mo"
],
"chemical_system": "Mo-Ta",
"density": 13.523283453942348,
"density_atomic": 0.05882461632135247,
"volume": 33.99937177786622,
"volume_molar": 10.237450129894093,
"formula_full": "Ta1 Mo1",
"formula_reduced": "TaMo",
"formula_anonymous": "AB",
"energy": -22.91777279,
"energy_per_atom": -11.458886395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.91777279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.147000Z",
"spacegroup": 65
},
{
"id": "mp-9357",
"created_at": "2022-09-04T14:47:11.396916Z",
"structure_string": "Th1 Cr2 B6\n1.0\n-1.559408 3.284095 4.178567\n1.559408 -3.284095 4.178567\n1.559408 3.284095 -4.178567\nTh Cr B\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Th\n0.654275 0.154275 0.500000 Cr\n0.345725 0.845725 0.500000 Cr\n0.540353 0.303656 0.236697 B\n0.459647 0.696344 0.763303 B\n0.933041 0.696344 0.236697 B\n0.358804 0.500000 0.858804 B\n0.641196 0.500000 0.141196 B\n0.066959 0.303656 0.763303 B\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Th",
"Cr",
"B"
],
"chemical_system": "B-Cr-Th",
"density": 7.777110528837487,
"density_atomic": 0.10514283394469746,
"volume": 85.59784497280887,
"volume_molar": 5.727580790876815,
"formula_full": "Th1 Cr2 B6",
"formula_reduced": "Th(CrB3)2",
"formula_anonymous": "AB2C6",
"energy": -72.13229355,
"energy_per_atom": -8.014699283333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.13229355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.980000Z",
"spacegroup": 71
},
{
"id": "mp-979289",
"created_at": "2022-09-04T14:46:56.692393Z",
"structure_string": "Ta1 W3\n1.0\n0.000000 3.215570 3.215570\n3.215570 0.000000 3.215570\n3.215570 3.215570 0.000000\nTa W\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.750000 W\n0.500000 0.500000 0.500000 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"W"
],
"chemical_system": "Ta-W",
"density": 18.290845529241075,
"density_atomic": 0.06015283369671962,
"volume": 66.49728290719139,
"volume_molar": 10.011399945616214,
"formula_full": "Ta1 W3",
"formula_reduced": "TaW3",
"formula_anonymous": "AB3",
"energy": -51.09310345,
"energy_per_atom": -12.7732758625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.09310345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.152000Z",
"spacegroup": 225
},
{
"id": "mp-555558",
"created_at": "2022-09-04T14:46:57.308883Z",
"structure_string": "Co8 Si4 O16\n1.0\n10.412880 0.000000 0.000000\n0.000000 4.818708 0.000000\n0.000000 4.777380 6.042486\nCo Si O\n8 4 16\ndirect\n0.725057 0.755039 0.750776 Co\n0.500000 0.000000 0.000000 Co\n0.774943 0.755039 0.250776 Co\n0.225057 0.244961 0.749224 Co\n0.000000 0.000000 0.500000 Co\n0.274943 0.244961 0.249224 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.405892 0.678219 0.749023 Si\n0.594108 0.321781 0.250977 Si\n0.094108 0.678219 0.249023 Si\n0.905892 0.321781 0.750977 Si\n0.908004 0.984343 0.748459 O\n0.165567 0.744537 0.032526 O\n0.948706 0.534446 0.239536 O\n0.051294 0.465554 0.760464 O\n0.834433 0.255463 0.967474 O\n0.551294 0.534446 0.739536 O\n0.837503 0.683745 0.530312 O\n0.162497 0.316255 0.469688 O\n0.408004 0.015657 0.751541 O\n0.337503 0.316255 0.969688 O\n0.662497 0.683745 0.030312 O\n0.448706 0.465554 0.260464 O\n0.334433 0.744537 0.532526 O\n0.091996 0.015657 0.251541 O\n0.591996 0.984343 0.248459 O\n0.665567 0.255463 0.467474 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 4.599459364958463,
"density_atomic": 0.09235085166282843,
"volume": 303.191573178205,
"volume_molar": 6.520936896160682,
"formula_full": "Co8 Si4 O16",
"formula_reduced": "Co2SiO4",
"formula_anonymous": "AB2C4",
"energy": -217.33090129,
"energy_per_atom": -7.761817903214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.23490129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.116000Z",
"spacegroup": 14
},
{
"id": "mp-25396",
"created_at": "2022-09-04T14:46:57.308501Z",
"structure_string": "Li4 Ni2 P2 C2 O14\n1.0\n6.343050 0.000000 0.000000\n0.000000 5.012876 0.000000\n0.000000 0.444820 8.421152\nLi Ni P C O\n4 2 2 2 14\ndirect\n0.003925 0.786931 0.761490 Li\n0.996075 0.213069 0.238510 Li\n0.503925 0.213069 0.238510 Li\n0.496075 0.786931 0.761490 Li\n0.750000 0.782497 0.347066 Ni\n0.250000 0.217503 0.652934 Ni\n0.250000 0.715671 0.422820 P\n0.750000 0.284329 0.577180 P\n0.750000 0.717279 0.055579 C\n0.250000 0.282721 0.944421 C\n0.750000 0.508738 0.152517 O\n0.750000 0.945278 0.125220 O\n0.250000 0.491262 0.847483 O\n0.941364 0.184908 0.676473 O\n0.558636 0.184908 0.676473 O\n0.750000 0.174301 0.409006 O\n0.250000 0.825699 0.590994 O\n0.441364 0.815092 0.323527 O\n0.058636 0.815092 0.323527 O\n0.250000 0.402473 0.442865 O\n0.750000 0.712285 0.905669 O\n0.250000 0.287715 0.094331 O\n0.750000 0.597527 0.557135 O\n0.250000 0.054722 0.874780 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.822345232655116,
"density_atomic": 0.08963025637342854,
"volume": 267.7667226567808,
"volume_molar": 6.718870394512563,
"formula_full": "Li4 Ni2 P2 C2 O14",
"formula_reduced": "Li2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -168.67419936,
"energy_per_atom": -7.0280916399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.97419936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0034409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.180000Z",
"spacegroup": 11
},
{
"id": "mp-1078086",
"created_at": "2022-09-04T14:46:58.663577Z",
"structure_string": "In2 Ni3 Se2\n1.0\n5.052049 -2.742168 0.000000\n5.052049 2.742168 0.000000\n3.563645 0.000000 4.510334\nIn Ni Se\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.718249 0.718249 0.718249 Se\n0.281751 0.281751 0.281751 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Ni",
"Se"
],
"chemical_system": "In-Ni-Se",
"density": 7.4894109944961,
"density_atomic": 0.05601414718173433,
"volume": 124.96842944495694,
"volume_molar": 10.751106752480847,
"formula_full": "In2 Ni3 Se2",
"formula_reduced": "In2Ni3Se2",
"formula_anonymous": "A2B2C3",
"energy": -32.94831636,
"energy_per_atom": -4.706902337142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.00431636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.462000Z",
"spacegroup": 166
}
]
}