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=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=102",
"results": [
{
"id": "mp-1075371",
"created_at": "2022-09-04T14:47:23.038726Z",
"structure_string": "Mg6 Si8\n1.0\n5.586613 -0.186120 0.936987\n3.110016 6.147904 3.916844\n0.069783 0.149019 7.565599\nMg Si\n6 8\ndirect\n0.385943 0.518313 0.313099 Mg\n0.808472 0.736054 0.110690 Mg\n0.428429 0.991304 0.699774 Mg\n0.866903 0.944590 0.352121 Mg\n0.834227 0.457981 0.961649 Mg\n0.798444 0.171646 0.842221 Mg\n0.977225 0.876573 0.720324 Si\n0.399029 0.731528 0.548889 Si\n0.918745 0.273703 0.408460 Si\n0.335720 0.145579 0.267431 Si\n0.322268 0.502847 0.939869 Si\n0.275323 0.374640 0.729121 Si\n0.881925 0.524268 0.519979 Si\n0.267416 0.997613 0.086141 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3577646276627875,
"density_atomic": 0.05365062227148646,
"volume": 260.9475791195164,
"volume_molar": 11.224736088849745,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.52811573,
"energy_per_atom": -3.609151123571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.09611573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.820000Z",
"spacegroup": 1
},
{
"id": "mp-559584",
"created_at": "2022-09-04T14:47:23.080555Z",
"structure_string": "Li2 Ca2 Ni2 F12\n1.0\n2.574007 -4.458311 0.000000\n2.574007 4.458311 0.000000\n0.000000 0.000000 9.870193\nLi Ca Ni F\n2 2 2 12\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n0.366768 0.018906 0.140317 F\n0.633232 0.652138 0.640317 F\n0.347862 0.981094 0.640317 F\n0.018906 0.366768 0.640317 F\n0.981094 0.633232 0.359683 F\n0.981094 0.347862 0.140317 F\n0.652138 0.633232 0.140317 F\n0.652138 0.018906 0.359683 F\n0.018906 0.652138 0.859683 F\n0.366768 0.347862 0.359683 F\n0.633232 0.981094 0.859683 F\n0.347862 0.366768 0.859683 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ni",
"F"
],
"chemical_system": "Ca-F-Li-Ni",
"density": 3.220913029932965,
"density_atomic": 0.07945784468026422,
"volume": 226.53521590513074,
"volume_molar": 7.579038651542712,
"formula_full": "Li2 Ca2 Ni2 F12",
"formula_reduced": "LiCaNiF6",
"formula_anonymous": "ABCD6",
"energy": -96.06993771,
"energy_per_atom": -5.337218761666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.44393771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.787000Z",
"spacegroup": 163
},
{
"id": "mp-1075030",
"created_at": "2022-09-04T14:47:23.071913Z",
"structure_string": "Mg6 Si8\n1.0\n7.247830 -0.564493 1.863101\n4.152668 6.584775 -0.066619\n0.070343 -0.295484 5.075825\nMg Si\n6 8\ndirect\n0.515443 0.606843 0.241721 Mg\n0.805188 0.481768 0.605415 Mg\n0.207733 0.085677 0.393546 Mg\n0.670345 0.165561 0.343200 Mg\n0.989381 0.615155 0.009077 Mg\n0.243308 0.832955 0.868318 Mg\n0.332209 0.163608 0.850034 Si\n0.824478 0.085093 0.780302 Si\n0.613569 0.901449 0.983649 Si\n0.615201 0.854116 0.486705 Si\n0.948093 0.273924 0.022654 Si\n0.244912 0.453561 0.413557 Si\n0.416019 0.428793 0.842703 Si\n0.074349 0.804857 0.412639 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4526257419764494,
"density_atomic": 0.05580917438164326,
"volume": 250.85481294281388,
"volume_molar": 10.790592813322107,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.784565920000006,
"energy_per_atom": -3.6274689942857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.35256592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.881000Z",
"spacegroup": 1
},
{
"id": "mp-1184484",
"created_at": "2022-09-04T14:47:23.107415Z",
"structure_string": "Gd1 Si1 O3\n1.0\n3.730327 0.000000 0.000000\n0.000000 3.730327 0.000000\n0.000000 0.000000 3.730327\nGd Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"Si",
"O"
],
"chemical_system": "Gd-O-Si",
"density": 7.464244455265322,
"density_atomic": 0.09632284319022778,
"volume": 51.90876675147047,
"volume_molar": 6.2520380011072625,
"formula_full": "Gd1 Si1 O3",
"formula_reduced": "GdSiO3",
"formula_anonymous": "ABC3",
"energy": -48.75779476,
"energy_per_atom": -9.751558952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.69679476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5779426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.254000Z",
"spacegroup": 221
},
{
"id": "mp-29726",
"created_at": "2022-09-04T14:47:23.764408Z",
"structure_string": "La1 Si2 Rh3\n1.0\n2.822384 -4.888512 0.000000\n2.822384 4.888512 0.000000\n0.000000 0.000000 3.684540\nLa Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Si",
"Rh"
],
"chemical_system": "La-Rh-Si",
"density": 8.22801627542129,
"density_atomic": 0.05901266014483861,
"volume": 101.67309837031257,
"volume_molar": 10.20482849818915,
"formula_full": "La1 Si2 Rh3",
"formula_reduced": "LaSi2Rh3",
"formula_anonymous": "AB2C3",
"energy": -44.01581117,
"energy_per_atom": -7.335968528333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.01581117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.032000Z",
"spacegroup": 191
},
{
"id": "mp-1001612",
"created_at": "2022-09-04T14:47:23.893047Z",
"structure_string": "Lu2 Si2\n1.0\n2.083115 -5.152772 0.000000\n2.083115 5.152772 0.000000\n0.000000 0.000000 3.767661\nLu Si\n2 2\ndirect\n0.859287 0.140713 0.750000 Lu\n0.140713 0.859287 0.250000 Lu\n0.578378 0.421622 0.750000 Si\n0.421622 0.578378 0.250000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"Si"
],
"chemical_system": "Lu-Si",
"density": 8.337415518390268,
"density_atomic": 0.04945429368631832,
"volume": 80.88276470737691,
"volume_molar": 12.1771848531446,
"formula_full": "Lu2 Si2",
"formula_reduced": "LuSi",
"formula_anonymous": "AB",
"energy": -22.94911986,
"energy_per_atom": -5.737279965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.09111986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.796000Z",
"spacegroup": 63
},
{
"id": "mp-1220724",
"created_at": "2022-09-04T14:47:23.906221Z",
"structure_string": "Nb3 Co8 Si1\n1.0\n2.377253 -4.117524 0.000000\n2.377253 4.117524 0.000000\n0.000000 0.000000 7.613948\nNb Co Si\n3 8 1\ndirect\n0.666667 0.333333 0.555237 Nb\n0.666667 0.333333 0.928959 Nb\n0.333333 0.666667 0.088710 Nb\n0.000000 0.000000 0.494897 Co\n0.000000 0.000000 0.992698 Co\n0.831068 0.168932 0.247957 Co\n0.831068 0.662136 0.247957 Co\n0.337864 0.168932 0.247957 Co\n0.169865 0.830135 0.745135 Co\n0.169865 0.339730 0.745135 Co\n0.660270 0.830135 0.745135 Co\n0.333333 0.666667 0.459960 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Co",
"Si"
],
"chemical_system": "Co-Nb-Si",
"density": 8.670178796546733,
"density_atomic": 0.08050628762897337,
"volume": 149.05668058256515,
"volume_molar": 7.480335930721384,
"formula_full": "Nb3 Co8 Si1",
"formula_reduced": "Nb3Co8Si",
"formula_anonymous": "AB3C8",
"energy": -94.25200696,
"energy_per_atom": -7.854333913333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.32300696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4556069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.551000Z",
"spacegroup": 156
},
{
"id": "mp-567430",
"created_at": "2022-09-04T14:47:23.912585Z",
"structure_string": "Tl6 Co6 Cl18\n1.0\n6.077448 -10.526449 0.000000\n6.077448 10.526449 0.000000\n0.000000 0.000000 5.891226\nTl Co Cl\n6 6 18\ndirect\n0.000000 0.666600 0.250629 Tl\n0.333400 0.000000 0.750629 Tl\n0.666600 0.666600 0.750629 Tl\n0.333400 0.333400 0.250629 Tl\n0.666600 0.000000 0.250629 Tl\n0.000000 0.333400 0.750629 Tl\n0.666667 0.333333 0.535630 Co\n0.333333 0.666667 0.035630 Co\n0.666667 0.333333 0.035630 Co\n0.000000 0.000000 0.463656 Co\n0.000000 0.000000 0.963656 Co\n0.333333 0.666667 0.535630 Co\n0.158456 0.000000 0.211498 Cl\n0.174985 0.666844 0.787434 Cl\n0.825015 0.491859 0.787434 Cl\n0.508141 0.174985 0.287434 Cl\n0.333156 0.508141 0.787434 Cl\n0.491859 0.825015 0.787434 Cl\n0.508141 0.333156 0.787434 Cl\n0.491859 0.666844 0.287434 Cl\n0.158456 0.158456 0.711498 Cl\n0.174985 0.508141 0.287434 Cl\n0.333156 0.825015 0.287434 Cl\n0.000000 0.841544 0.711498 Cl\n0.841544 0.841544 0.211498 Cl\n0.666844 0.174985 0.787434 Cl\n0.000000 0.158456 0.211498 Cl\n0.841544 0.000000 0.711498 Cl\n0.666844 0.491859 0.287434 Cl\n0.825015 0.333156 0.287434 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tl",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Tl",
"density": 4.8863231997545675,
"density_atomic": 0.03979994145668845,
"volume": 753.7699529695777,
"volume_molar": 15.131029191471256,
"formula_full": "Tl6 Co6 Cl18",
"formula_reduced": "TlCoCl3",
"formula_anonymous": "ABC3",
"energy": -120.29210726,
"energy_per_atom": -4.0097369086666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.24010726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0699209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.648000Z",
"spacegroup": 185
},
{
"id": "mp-766360",
"created_at": "2022-09-04T14:47:23.956750Z",
"structure_string": "La6 Cu6 O17\n1.0\n3.379176 -5.852905 0.000000\n3.379176 5.852905 0.000000\n0.000000 0.000000 10.469440\nLa Cu O\n6 6 17\ndirect\n0.000000 0.000000 0.230563 La\n0.666667 0.333333 0.753539 La\n0.666667 0.333333 0.246461 La\n0.000000 0.000000 0.769437 La\n0.333333 0.666667 0.709650 La\n0.333333 0.666667 0.290350 La\n0.834582 0.165418 0.500000 Cu\n0.834582 0.669164 0.500000 Cu\n0.008284 0.504142 0.000000 Cu\n0.330836 0.165418 0.500000 Cu\n0.495858 0.991716 0.000000 Cu\n0.495858 0.504142 0.000000 Cu\n0.701152 0.029737 0.656382 O\n0.970263 0.298848 0.343618 O\n0.701152 0.671414 0.343618 O\n0.666667 0.333333 0.000000 O\n0.666667 0.333333 0.500000 O\n0.000000 0.000000 0.500000 O\n0.970263 0.671414 0.656382 O\n0.328586 0.298848 0.656382 O\n0.009148 0.664542 0.146892 O\n0.328586 0.029737 0.343618 O\n0.009148 0.344606 0.853108 O\n0.335458 0.990852 0.853108 O\n0.333333 0.666667 0.500000 O\n0.333333 0.666667 0.000000 O\n0.655394 0.990852 0.146892 O\n0.335458 0.344606 0.146892 O\n0.655394 0.664542 0.853108 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"La",
"Cu",
"O"
],
"chemical_system": "Cu-La-O",
"density": 5.961235797270578,
"density_atomic": 0.07002647460091736,
"volume": 414.1290871098642,
"volume_molar": 8.599805708227255,
"formula_full": "La6 Cu6 O17",
"formula_reduced": "La6Cu6O17",
"formula_anonymous": "A6B6C17",
"energy": -209.41597756,
"energy_per_atom": -7.221240605517241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.73697756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0291359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.415000Z",
"spacegroup": 149
},
{
"id": "mp-1174623",
"created_at": "2022-09-04T14:47:23.099225Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.437372 2.622305 0.000000\n-1.437372 2.622305 0.000000\n0.000000 2.021487 33.911506\nLi Mn Co O\n8 2 4 14\ndirect\n0.792177 0.792177 0.567728 Li\n0.207823 0.207823 0.432272 Li\n0.643553 0.643553 0.284863 Li\n0.072571 0.072571 0.142345 Li\n0.500000 0.500000 0.000000 Li\n0.927429 0.927429 0.857655 Li\n0.356447 0.356447 0.715137 Li\n0.500000 0.500000 0.500000 Li\n0.072974 0.072974 0.642757 Mn\n0.927026 0.927026 0.357243 Mn\n0.357066 0.357066 0.213964 Co\n0.785494 0.785494 0.071326 Co\n0.214506 0.214506 0.928674 Co\n0.642934 0.642934 0.786036 Co\n0.441104 0.441104 0.611049 O\n0.859684 0.859684 0.464202 O\n0.300760 0.300760 0.323419 O\n0.713052 0.713052 0.181027 O\n0.157188 0.157188 0.039325 O\n0.585448 0.585448 0.896775 O\n0.998755 0.998755 0.753002 O\n0.140316 0.140316 0.535798 O\n0.558896 0.558896 0.388951 O\n0.001245 0.001245 0.246998 O\n0.414552 0.414552 0.103225 O\n0.842812 0.842812 0.960675 O\n0.286948 0.286948 0.818973 O\n0.699240 0.699240 0.676581 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0605879303141545,
"density_atomic": 0.10952886190073312,
"volume": 255.64038112051801,
"volume_molar": 5.498222710885021,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -180.34358193,
"energy_per_atom": -6.440842211785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.83758193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.4265876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.583000Z",
"spacegroup": 12
},
{
"id": "mp-862897",
"created_at": "2022-09-04T14:47:23.242275Z",
"structure_string": "Pm1 Cd1 Pt2\n1.0\n0.000000 3.456088 3.456088\n3.456088 0.000000 3.456088\n3.456088 3.456088 0.000000\nPm Cd Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Cd",
"Pt"
],
"chemical_system": "Cd-Pm-Pt",
"density": 13.024392703735737,
"density_atomic": 0.048447973885823316,
"volume": 82.56279219078894,
"volume_molar": 12.430118902788994,
"formula_full": "Pm1 Cd1 Pt2",
"formula_reduced": "PmCdPt2",
"formula_anonymous": "ABC2",
"energy": -20.77237694,
"energy_per_atom": -5.193094235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.77237694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.138000Z",
"spacegroup": 225
},
{
"id": "mp-570118",
"created_at": "2022-09-04T14:47:23.265897Z",
"structure_string": "Yb1 Tl1 Se2\n1.0\n7.203872 -2.131790 0.000000\n7.203872 2.131790 0.000000\n6.573026 0.000000 3.638079\nYb Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tl\n0.743652 0.743652 0.743652 Se\n0.256348 0.256348 0.256348 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Tl",
"Se"
],
"chemical_system": "Se-Tl-Yb",
"density": 7.95552674057531,
"density_atomic": 0.03579706843682919,
"volume": 111.74099373692482,
"volume_molar": 16.822999823650992,
"formula_full": "Yb1 Tl1 Se2",
"formula_reduced": "YbTlSe2",
"formula_anonymous": "ABC2",
"energy": -16.1066539,
"energy_per_atom": -4.026663475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.1626539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.613000Z",
"spacegroup": 166
}
]
}