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=is_theoretical&page=11528",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11526",
"results": [
{
"id": "mp-1094573",
"created_at": "2022-09-04T14:40:02.936327Z",
"structure_string": "Li3 Mg3\n1.0\n1.558185 -8.008867 0.000000\n1.558185 8.008867 0.000000\n0.000000 0.000000 5.065057\nLi Mg\n3 3\ndirect\n0.000145 0.999855 0.000000 Li\n0.666024 0.333976 0.000000 Li\n0.444790 0.555210 0.500000 Li\n0.333720 0.666280 0.000000 Mg\n0.109886 0.890114 0.500000 Mg\n0.778768 0.221232 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.2312899849517522,
"density_atomic": 0.047462085440185625,
"volume": 126.41669543917398,
"volume_molar": 12.688318905812595,
"formula_full": "Li3 Mg3",
"formula_reduced": "LiMg",
"formula_anonymous": "AB",
"energy": -10.76493446,
"energy_per_atom": -1.7941557433333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.76493446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.069000Z",
"spacegroup": 38
},
{
"id": "mp-756172",
"created_at": "2022-09-04T14:40:02.996002Z",
"structure_string": "Mn6 Nb2 O16\n1.0\n2.958669 -5.124565 0.000000\n2.958669 5.124565 0.000000\n0.000000 0.000000 9.325998\nMn Nb O\n6 2 16\ndirect\n0.167894 0.832106 0.214239 Mn\n0.167894 0.335788 0.214239 Mn\n0.664212 0.832106 0.214239 Mn\n0.335788 0.167894 0.714239 Mn\n0.832106 0.664212 0.714239 Mn\n0.832106 0.167894 0.714239 Mn\n0.333333 0.666667 0.497838 Nb\n0.666667 0.333333 0.997838 Nb\n0.166974 0.833026 0.596945 O\n0.041111 0.520555 0.335903 O\n0.333333 0.666667 0.112756 O\n0.000000 0.000000 0.309060 O\n0.000000 0.000000 0.809060 O\n0.166974 0.333948 0.596945 O\n0.479445 0.958889 0.335903 O\n0.479445 0.520555 0.335903 O\n0.333948 0.166974 0.096945 O\n0.666052 0.833026 0.596945 O\n0.520555 0.479445 0.835903 O\n0.520555 0.041111 0.835903 O\n0.666667 0.333333 0.612756 O\n0.833026 0.666052 0.096945 O\n0.958889 0.479445 0.835903 O\n0.833026 0.166974 0.096945 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"O"
],
"chemical_system": "Mn-Nb-O",
"density": 4.529682119345983,
"density_atomic": 0.08486576699686747,
"volume": 282.7995415499618,
"volume_molar": 7.096077691988911,
"formula_full": "Mn6 Nb2 O16",
"formula_reduced": "Mn3NbO8",
"formula_anonymous": "AB3C8",
"energy": -205.2073895,
"energy_per_atom": -8.550307895833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.2073895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0001978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.722000Z",
"spacegroup": 186
},
{
"id": "mp-20684",
"created_at": "2022-09-04T14:40:02.825723Z",
"structure_string": "Pr3 Al1 N1\n1.0\n5.587362 0.000000 0.000000\n0.000000 5.587362 0.000000\n0.000000 0.000000 5.587362\nPr Al N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Al",
"N"
],
"chemical_system": "Al-N-Pr",
"density": 4.414446347963168,
"density_atomic": 0.02866484349272519,
"volume": 174.4296982214099,
"volume_molar": 21.008803908273038,
"formula_full": "Pr3 Al1 N1",
"formula_reduced": "Pr3AlN",
"formula_anonymous": "ABC3",
"energy": -21.04617698,
"energy_per_atom": -4.2092353959999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.68517698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.672000Z",
"spacegroup": 221
},
{
"id": "mp-1205651",
"created_at": "2022-09-04T14:40:03.247844Z",
"structure_string": "Sr2 Nd1 U1 O6\n1.0\n-4.442176 -4.442176 0.000000\n-4.442176 0.000000 -4.442176\n0.000000 -4.442176 -4.442176\nSr Nd U O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 U\n0.740491 0.740491 0.259509 O\n0.259509 0.259509 0.740491 O\n0.740491 0.259509 0.740491 O\n0.259509 0.740491 0.259509 O\n0.259509 0.740491 0.740491 O\n0.740491 0.259509 0.259509 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"U",
"O"
],
"chemical_system": "Nd-O-Sr-U",
"density": 6.189880539087248,
"density_atomic": 0.05704042072130761,
"volume": 175.31427492196724,
"volume_molar": 10.557672408174247,
"formula_full": "Sr2 Nd1 U1 O6",
"formula_reduced": "Sr2NdUO6",
"formula_anonymous": "ABC2D6",
"energy": -83.68351659,
"energy_per_atom": -8.368351659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.56151659,
"band_gap": 0.5156999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.523000Z",
"spacegroup": 225
},
{
"id": "mp-862773",
"created_at": "2022-09-04T14:40:03.254847Z",
"structure_string": "Te2 I4\n1.0\n8.862293 0.000000 0.000000\n0.000000 8.862293 0.000000\n0.000000 0.000000 4.176314\nTe I\n2 4\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.327707 0.327707 0.000000 I\n0.672293 0.672293 0.000000 I\n0.172293 0.827707 0.500000 I\n0.827707 0.172293 0.500000 I\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Te",
"I"
],
"chemical_system": "I-Te",
"density": 3.8617540337971215,
"density_atomic": 0.018292198169288468,
"volume": 328.00869225622375,
"volume_molar": 32.92190858784169,
"formula_full": "Te2 I4",
"formula_reduced": "TeI2",
"formula_anonymous": "AB2",
"energy": -14.111761650000002,
"energy_per_atom": -2.351960275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.59576165,
"band_gap": 0.7359,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.193000Z",
"spacegroup": 136
},
{
"id": "mp-691115",
"created_at": "2022-09-04T14:40:03.308798Z",
"structure_string": "Li8 Mn10 O24\n1.0\n4.120521 4.134980 0.000000\n-4.120521 4.134980 0.000000\n0.000000 4.066417 12.369996\nLi Mn O\n8 10 24\ndirect\n0.785574 0.540252 0.920332 Li\n0.540252 0.785574 0.420332 Li\n0.881306 0.118694 0.750000 Li\n0.118694 0.881306 0.250000 Li\n0.000000 0.000000 0.500000 Li\n0.214426 0.459748 0.079668 Li\n0.459748 0.214426 0.579668 Li\n0.000000 0.000000 0.000000 Li\n0.669049 0.666235 0.164932 Mn\n0.166758 0.669188 0.663685 Mn\n0.666235 0.669049 0.664932 Mn\n0.500000 0.000000 0.000000 Mn\n0.330812 0.833242 0.836315 Mn\n0.330951 0.333765 0.835068 Mn\n0.833242 0.330812 0.336315 Mn\n0.669188 0.166758 0.163685 Mn\n0.333765 0.330951 0.335068 Mn\n0.000000 0.500000 0.500000 Mn\n0.587961 0.557032 0.324157 O\n0.225876 0.725333 0.513502 O\n0.916724 0.875405 0.668841 O\n0.079041 0.552958 0.341483 O\n0.763319 0.725637 0.513571 O\n0.557032 0.587961 0.824157 O\n0.552958 0.079041 0.841483 O\n0.274363 0.236681 0.986429 O\n0.414202 0.883874 0.673790 O\n0.274667 0.774124 0.986498 O\n0.124595 0.083276 0.831159 O\n0.116126 0.585798 0.826210 O\n0.875405 0.916724 0.168841 O\n0.883874 0.414202 0.173790 O\n0.725333 0.225876 0.013502 O\n0.585798 0.116126 0.326210 O\n0.725637 0.763319 0.013571 O\n0.447042 0.920959 0.158517 O\n0.442968 0.412039 0.175843 O\n0.236681 0.274363 0.486429 O\n0.920959 0.447042 0.658517 O\n0.083276 0.124595 0.331159 O\n0.774124 0.274667 0.486498 O\n0.412039 0.442968 0.675843 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8955946550509997,
"density_atomic": 0.09963781391126532,
"volume": 421.52671110793375,
"volume_molar": 6.044031400932934,
"formula_full": "Li8 Mn10 O24",
"formula_reduced": "Li4Mn5O12",
"formula_anonymous": "A4B5C12",
"energy": -311.90702582,
"energy_per_atom": -7.426357757619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.73902582,
"band_gap": 0.7752000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0018463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.489000Z",
"spacegroup": 15
},
{
"id": "mp-1174866",
"created_at": "2022-09-04T14:40:03.439724Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.921833 0.000000 0.000000\n0.000000 5.131448 0.000000\n0.000000 0.064526 14.420260\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.828882 0.838313 Li\n0.000000 0.670696 0.666470 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.329304 0.333530 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.171118 0.161687 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.344880 0.838525 Mn\n0.000000 0.655120 0.161475 Mn\n0.500000 0.169172 0.667239 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.830828 0.332761 Co\n0.500000 0.181798 0.906483 O\n0.000000 0.034272 0.747471 O\n0.500000 0.850635 0.580217 O\n0.000000 0.679540 0.413038 O\n0.000000 0.360985 0.091910 O\n0.500000 0.518710 0.242649 O\n0.500000 0.481290 0.757351 O\n0.000000 0.320460 0.586962 O\n0.500000 0.149365 0.419783 O\n0.000000 0.965728 0.252529 O\n0.000000 0.639015 0.908090 O\n0.500000 0.818202 0.093517 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.049503536849616,
"density_atomic": 0.11100507350272466,
"volume": 216.20633402320038,
"volume_molar": 5.425104069547041,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.23361478,
"energy_per_atom": -6.509733949166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.73961478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7220858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.674000Z",
"spacegroup": 10
},
{
"id": "mp-1095880",
"created_at": "2022-09-04T14:40:03.447651Z",
"structure_string": "Cs1 Tl2 Bi1\n1.0\n-6.903154 7.266110 10.140206\n6.903154 -7.266110 10.140206\n6.903154 7.266110 -10.140206\nCs Tl Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.295546 0.295546 Tl\n0.000000 0.704454 0.704454 Tl\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Bi"
],
"chemical_system": "Bi-Cs-Tl",
"density": 0.6126771810755407,
"density_atomic": 0.0019660913472342822,
"volume": 2034.4934662506066,
"volume_molar": 306.30015072653663,
"formula_full": "Cs1 Tl2 Bi1",
"formula_reduced": "CsTl2Bi",
"formula_anonymous": "ABC2",
"energy": -7.43958986,
"energy_per_atom": -1.859897465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.43958986,
"band_gap": 1.018,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.654000Z",
"spacegroup": 71
},
{
"id": "mp-1175393",
"created_at": "2022-09-04T14:40:03.498948Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.821189 0.000000 0.000000\n2.908531 5.122822 0.000000\n1.457725 1.079592 9.636365\nLi Mn Co O\n9 2 5 16\ndirect\n0.126528 0.124054 0.245283 Li\n0.869887 0.377365 0.751416 Li\n0.623104 0.622408 0.248507 Li\n0.130113 0.622635 0.248584 Li\n0.873472 0.875946 0.754717 Li\n0.622090 0.133046 0.246162 Li\n0.377910 0.866954 0.753838 Li\n0.376896 0.377592 0.751493 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.750460 0.249646 0.499578 Co\n0.249540 0.750354 0.500422 Co\n0.000000 0.500000 0.000000 Co\n0.750118 0.750085 0.500056 Co\n0.249882 0.249915 0.499944 Co\n0.305700 0.832418 0.112159 O\n0.062165 0.068292 0.614897 O\n0.840234 0.300465 0.105544 O\n0.306521 0.300415 0.105595 O\n0.062511 0.566966 0.616761 O\n0.797532 0.846199 0.117136 O\n0.561931 0.567170 0.618347 O\n0.561619 0.070046 0.614362 O\n0.937489 0.433034 0.383239 O\n0.693479 0.699585 0.894405 O\n0.438381 0.929954 0.385638 O\n0.937835 0.931708 0.385103 O\n0.694300 0.167582 0.887841 O\n0.438069 0.432830 0.381653 O\n0.202468 0.153801 0.882864 O\n0.159766 0.699535 0.894456 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.17786177545012,
"density_atomic": 0.11135655088623106,
"volume": 287.3652223001522,
"volume_molar": 5.407980681938149,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.43437053,
"energy_per_atom": -6.5448240790625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.91637053,
"band_gap": 1.2477999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.020000Z",
"spacegroup": 2
},
{
"id": "mp-862559",
"created_at": "2022-09-04T14:40:25.167433Z",
"structure_string": "La1 Cd3\n1.0\n0.000000 3.722178 3.722178\n3.722178 0.000000 3.722178\n3.722178 3.722178 0.000000\nLa Cd\n1 3\ndirect\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Cd"
],
"chemical_system": "Cd-La",
"density": 7.6658613528776325,
"density_atomic": 0.03878274832917973,
"volume": 103.13864211089037,
"volume_molar": 15.527885514676136,
"formula_full": "La1 Cd3",
"formula_reduced": "LaCd3",
"formula_anonymous": "AB3",
"energy": -9.01286361,
"energy_per_atom": -2.2532159025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.01286361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.419000Z",
"spacegroup": 225
},
{
"id": "mp-773503",
"created_at": "2022-09-04T14:40:02.815776Z",
"structure_string": "V8 Cr4 O28\n1.0\n8.635839 0.000000 0.000000\n0.000000 8.635839 0.000000\n0.000000 0.000000 8.635839\nV Cr O\n8 4 28\ndirect\n0.119152 0.880848 0.380848 V\n0.119152 0.619152 0.880848 V\n0.380848 0.380848 0.380848 V\n0.380848 0.119152 0.880848 V\n0.619152 0.619152 0.619152 V\n0.619152 0.880848 0.119152 V\n0.880848 0.119152 0.619152 V\n0.880848 0.380848 0.119152 V\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.062440 0.691916 0.407494 O\n0.062440 0.808084 0.907494 O\n0.092506 0.562440 0.691916 O\n0.092506 0.937560 0.191916 O\n0.191916 0.092506 0.937560 O\n0.191916 0.407494 0.437560 O\n0.308084 0.592506 0.937560 O\n0.308084 0.907494 0.437560 O\n0.407494 0.062440 0.691916 O\n0.407494 0.437560 0.191916 O\n0.437560 0.308084 0.907494 O\n0.437560 0.191916 0.407494 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.562440 0.691916 0.092506 O\n0.562440 0.808084 0.592506 O\n0.592506 0.562440 0.808084 O\n0.592506 0.937560 0.308084 O\n0.691916 0.092506 0.562440 O\n0.691916 0.407494 0.062440 O\n0.808084 0.592506 0.562440 O\n0.808084 0.907494 0.062440 O\n0.907494 0.062440 0.808084 O\n0.907494 0.437560 0.308084 O\n0.937560 0.191916 0.092506 O\n0.937560 0.308084 0.592506 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 2.742033883612509,
"density_atomic": 0.062107833501810414,
"volume": 644.0411417479893,
"volume_molar": 9.696266027093762,
"formula_full": "V8 Cr4 O28",
"formula_reduced": "V2CrO7",
"formula_anonymous": "AB2C7",
"energy": -337.76561307,
"energy_per_atom": -8.444140326749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.93361307,
"band_gap": 0.2282,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9927395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.577000Z",
"spacegroup": 205
},
{
"id": "mp-998314",
"created_at": "2022-09-04T14:40:02.839332Z",
"structure_string": "Cs1 In1 I3\n1.0\n6.176852 0.000000 0.000000\n0.000000 6.180118 0.000000\n0.000000 0.003628 6.187017\nCs In I\n1 1 3\ndirect\n0.500000 0.997126 0.000119 Cs\n0.000000 0.479001 0.489651 In\n0.500000 0.488938 0.496859 I\n0.000000 0.984054 0.507732 I\n0.000000 0.490878 0.995642 I\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"In",
"I"
],
"chemical_system": "Cs-I-In",
"density": 4.41840454034159,
"density_atomic": 0.02117018884387899,
"volume": 236.18117140441413,
"volume_molar": 28.446325181181376,
"formula_full": "Cs1 In1 I3",
"formula_reduced": "CsInI3",
"formula_anonymous": "ABC3",
"energy": -14.02827051,
"energy_per_atom": -2.805654102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.891270509999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.778000Z",
"spacegroup": 6
}
]
}