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=energy_above_hull&page=77",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=75",
"results": [
{
"id": "mp-755424",
"created_at": "2022-09-04T14:42:16.164690Z",
"structure_string": "Mn6 O7 F5\n1.0\n5.550697 0.000000 0.000000\n1.793944 5.284419 0.000000\n2.188877 1.419757 6.874933\nMn O F\n6 7 5\ndirect\n0.302098 0.320842 0.161867 Mn\n0.653062 0.674108 0.324023 Mn\n0.370388 0.337454 0.682312 Mn\n0.645813 0.691708 0.835827 Mn\n0.002318 0.023595 0.496158 Mn\n0.009465 0.970743 0.002943 Mn\n0.347188 0.981656 0.329477 O\n0.765097 0.763728 0.037147 O\n0.226379 0.208744 0.971736 O\n0.573514 0.578248 0.624023 O\n0.663179 0.047062 0.664012 O\n0.961626 0.374036 0.323120 O\n0.300581 0.667094 0.005059 O\n0.048545 0.638990 0.668862 F\n0.129684 0.117006 0.693167 F\n0.417653 0.425773 0.363048 F\n0.892869 0.899733 0.308533 F\n0.690538 0.279476 0.008686 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.418751193375282,
"density_atomic": 0.08926049045502485,
"volume": 201.65696948606342,
"volume_molar": 6.746703641556105,
"formula_full": "Mn6 O7 F5",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -139.24286284000002,
"energy_per_atom": -7.735714602222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.11586284,
"band_gap": 0.1764999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0003008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.090000Z",
"spacegroup": 1
},
{
"id": "mp-1097113",
"created_at": "2022-09-04T14:42:16.175145Z",
"structure_string": "Be2 Cu1 Pd1\n1.0\n-7.313382 0.000000 -4.222383\n-7.694768 -0.001372 4.882963\n-5.002070 7.614729 0.219073\nBe Cu Pd\n2 1 1\ndirect\n0.746776 0.000000 0.000000 Be\n0.253224 0.000000 0.000000 Be\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cu",
"Pd"
],
"chemical_system": "Be-Cu-Pd",
"density": 0.6010518648053714,
"density_atomic": 0.007701711637026884,
"volume": 519.3650695475964,
"volume_molar": 78.19223886607037,
"formula_full": "Be2 Cu1 Pd1",
"formula_reduced": "Be2CuPd",
"formula_anonymous": "ABC2",
"energy": -9.08883975,
"energy_per_atom": -2.2722099375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.08883975,
"band_gap": 1.1635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.963000Z",
"spacegroup": 71
},
{
"id": "mp-9868",
"created_at": "2022-09-04T14:42:16.186115Z",
"structure_string": "K2 Cu6 S4\n1.0\n1.948590 7.294366 0.000000\n-1.948590 7.294366 0.000000\n0.000000 3.289321 7.616607\nK Cu S\n2 6 4\ndirect\n0.864850 0.864850 0.044295 K\n0.135150 0.135150 0.955705 K\n0.310443 0.310443 0.417678 Cu\n0.936025 0.936025 0.409125 Cu\n0.689557 0.689557 0.582322 Cu\n0.406101 0.406101 0.639720 Cu\n0.593899 0.593899 0.360280 Cu\n0.063975 0.063975 0.590875 Cu\n0.478134 0.478134 0.238312 S\n0.192872 0.192872 0.308927 S\n0.807128 0.807128 0.691073 S\n0.521866 0.521866 0.761688 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Cu",
"S"
],
"chemical_system": "Cu-K-S",
"density": 4.507433361904792,
"density_atomic": 0.05542193476643876,
"volume": 216.52077017106782,
"volume_molar": 10.865987961948164,
"formula_full": "K2 Cu6 S4",
"formula_reduced": "KCu3S2",
"formula_anonymous": "AB2C3",
"energy": -50.91330045000001,
"energy_per_atom": -4.2427750375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.90130045,
"band_gap": 0.4727000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.007822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.202000Z",
"spacegroup": 12
},
{
"id": "mp-1195565",
"created_at": "2022-09-04T14:42:16.187126Z",
"structure_string": "V2 Cu1 H14 C2 N2 O4 F8\n1.0\n6.241693 0.102608 2.597284\n2.023560 6.688045 1.038848\n0.024116 0.069540 7.637555\nV Cu H C N O F\n2 1 14 2 2 4 8\ndirect\n0.545020 0.657394 0.303149 V\n0.454980 0.342606 0.696851 V\n0.000000 0.500000 0.500000 Cu\n0.032372 0.908152 0.293033 H\n0.967628 0.091848 0.706967 H\n0.865846 0.147159 0.343174 H\n0.134154 0.852841 0.656826 H\n0.759836 0.983357 0.303374 H\n0.240164 0.016643 0.696626 H\n0.840383 0.217528 0.039230 H\n0.159617 0.782472 0.960770 H\n0.126407 0.135542 0.022168 H\n0.873593 0.864458 0.977832 H\n0.752769 0.657686 0.827846 H\n0.247231 0.342314 0.172154 H\n0.690691 0.820095 0.671351 H\n0.309309 0.179905 0.328649 H\n0.976208 0.087564 0.058751 C\n0.023792 0.912436 0.941249 C\n0.905235 0.026296 0.262960 N\n0.094765 0.973704 0.737040 N\n0.642995 0.628051 0.071537 O\n0.357005 0.371949 0.928463 O\n0.815584 0.708420 0.693296 O\n0.184416 0.291580 0.306704 O\n0.220735 0.727045 0.363664 F\n0.779265 0.272955 0.636336 F\n0.163342 0.375019 0.667801 F\n0.836658 0.624981 0.332199 F\n0.564157 0.370134 0.385173 F\n0.435843 0.629866 0.614827 F\n0.498877 0.941519 0.326057 F\n0.501123 0.058481 0.673943 F\n",
"nsites": 33,
"nelements": 7,
"elements": [
"V",
"Cu",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-Cu-F-H-N-O-V",
"density": 2.346373691681125,
"density_atomic": 0.10418638414587557,
"volume": 316.74004497358663,
"volume_molar": 5.780161015635362,
"formula_full": "V2 Cu1 H14 C2 N2 O4 F8",
"formula_reduced": "V2CuH14C2N2(OF2)4",
"formula_anonymous": "AB2C2D2E4F8G14",
"energy": -188.65956577,
"energy_per_atom": -5.716956538484848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.09356577,
"band_gap": 0.821,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0036812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.475000Z",
"spacegroup": 2
},
{
"id": "mp-1209580",
"created_at": "2022-09-04T14:42:16.188502Z",
"structure_string": "Rb2 Ca1 Sb2\n1.0\n3.665146 0.000000 0.000000\n0.000000 3.665146 0.000000\n0.000000 0.000000 18.018662\nRb Ca Sb\n2 1 2\ndirect\n0.500000 0.500000 0.649773 Rb\n0.500000 0.500000 0.350227 Rb\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.163326 Sb\n0.500000 0.500000 0.836674 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Ca",
"Sb"
],
"chemical_system": "Ca-Rb-Sb",
"density": 3.1182432632217987,
"density_atomic": 0.020656888579340286,
"volume": 242.05000577873494,
"volume_molar": 29.153184115167107,
"formula_full": "Rb2 Ca1 Sb2",
"formula_reduced": "Rb2CaSb2",
"formula_anonymous": "AB2C2",
"energy": -11.46427794,
"energy_per_atom": -2.292855588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.08027794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.698000Z",
"spacegroup": 123
},
{
"id": "mp-1223216",
"created_at": "2022-09-04T14:42:16.199248Z",
"structure_string": "La5 B4 Rh15\n1.0\n4.289865 0.000000 0.000000\n0.000000 4.289865 0.000000\n0.000000 0.000000 21.133548\nLa B Rh\n5 4 15\ndirect\n0.000000 0.000000 0.904305 La\n0.000000 0.000000 0.095695 La\n0.000000 0.000000 0.299644 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.700356 La\n0.500000 0.500000 0.194509 B\n0.500000 0.500000 0.399104 B\n0.500000 0.500000 0.600896 B\n0.500000 0.500000 0.805491 B\n0.500000 0.500000 0.904624 Rh\n0.500000 0.500000 0.095376 Rh\n0.500000 0.500000 0.297794 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.702206 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.000000 0.198323 Rh\n0.500000 0.000000 0.399646 Rh\n0.500000 0.000000 0.600354 Rh\n0.500000 0.000000 0.801677 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.500000 0.198323 Rh\n0.000000 0.500000 0.399646 Rh\n0.000000 0.500000 0.600354 Rh\n0.000000 0.500000 0.801677 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"B",
"Rh"
],
"chemical_system": "B-La-Rh",
"density": 9.740518690403272,
"density_atomic": 0.061709435894084286,
"volume": 388.9194521433105,
"volume_molar": 9.758865354621248,
"formula_full": "La5 B4 Rh15",
"formula_reduced": "La5B4Rh15",
"formula_anonymous": "A4B5C15",
"energy": -177.0733514,
"energy_per_atom": -7.378056308333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.0733514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0582867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.170000Z",
"spacegroup": 123
},
{
"id": "mp-865488",
"created_at": "2022-09-04T14:42:16.202862Z",
"structure_string": "Lu1 U1 Tc2\n1.0\n0.000000 3.365266 3.365266\n3.365266 0.000000 3.365266\n3.365266 3.365266 0.000000\nLu U Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"U",
"Tc"
],
"chemical_system": "Lu-Tc-U",
"density": 13.267078060773347,
"density_atomic": 0.052477338695752725,
"volume": 76.2233775457013,
"volume_molar": 11.475697719570913,
"formula_full": "Lu1 U1 Tc2",
"formula_reduced": "LuUTc2",
"formula_anonymous": "ABC2",
"energy": -36.79719036,
"energy_per_atom": -9.19929759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.79719036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1035487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.563000Z",
"spacegroup": 225
},
{
"id": "mp-976870",
"created_at": "2022-09-04T14:42:16.207097Z",
"structure_string": "Na1 Ni3\n1.0\n-1.867160 1.867160 3.656399\n1.867160 -1.867160 3.656399\n1.867160 1.867160 -3.656399\nNa Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Ni"
],
"chemical_system": "Na-Ni",
"density": 6.483032580780793,
"density_atomic": 0.07844826601988614,
"volume": 50.9890173861335,
"volume_molar": 7.67657599783458,
"formula_full": "Na1 Ni3",
"formula_reduced": "NaNi3",
"formula_anonymous": "AB3",
"energy": -16.5930691,
"energy_per_atom": -4.148267275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.5930691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3784593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.909000Z",
"spacegroup": 139
},
{
"id": "mp-1220550",
"created_at": "2022-09-04T14:42:16.208144Z",
"structure_string": "Nb12 V6 Ni6 C4\n1.0\n-4.085396 4.097257 5.801867\n4.085396 -4.097257 5.801867\n4.085396 4.097257 -5.801867\nNb V Ni C\n12 6 6 4\ndirect\n0.068633 0.068633 0.000000 Nb\n0.688895 0.688895 0.000000 Nb\n0.684378 0.064421 0.001474 Nb\n0.062947 0.682904 0.998526 Nb\n0.062947 0.064421 0.380043 Nb\n0.684378 0.682904 0.619957 Nb\n0.439059 0.939059 0.500000 Nb\n0.816882 0.316882 0.500000 Nb\n0.813017 0.932501 0.498614 Nb\n0.433887 0.314403 0.501386 Nb\n0.433887 0.932501 0.119484 Nb\n0.813017 0.314403 0.880516 Nb\n0.257539 0.505322 0.752217 V\n0.753106 0.505322 0.247783 V\n0.251390 0.509156 0.257766 V\n0.251390 0.993623 0.742234 V\n0.456310 0.294206 0.162104 V\n0.132102 0.294206 0.837896 V\n0.453205 0.299444 0.846238 Ni\n0.453205 0.606967 0.153762 Ni\n0.046045 0.700807 0.345239 Ni\n0.355568 0.700807 0.654761 Ni\n0.046061 0.703638 0.657577 Ni\n0.046061 0.388484 0.342423 Ni\n0.749098 0.999701 0.749396 C\n0.250305 0.999701 0.250604 C\n0.748344 0.999764 0.251420 C\n0.748344 0.496925 0.748580 C\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"V",
"Ni",
"C"
],
"chemical_system": "C-Nb-Ni-V",
"density": 7.78286010658236,
"density_atomic": 0.07207802960260212,
"volume": 388.4678889583457,
"volume_molar": 8.35502967159717,
"formula_full": "Nb12 V6 Ni6 C4",
"formula_reduced": "Nb6V3Ni3C2",
"formula_anonymous": "A2B3C3D6",
"energy": -256.38646183,
"energy_per_atom": -9.156659351071427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.38646183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.815000Z",
"spacegroup": 44
},
{
"id": "mp-21202",
"created_at": "2022-09-04T14:42:16.212218Z",
"structure_string": "Sm3 In1\n1.0\n4.940546 0.000000 0.000000\n0.000000 4.940546 0.000000\n0.000000 0.000000 4.940546\nSm In\n3 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"In"
],
"chemical_system": "In-Sm",
"density": 7.792241695633621,
"density_atomic": 0.033169211655290076,
"volume": 120.59376151504192,
"volume_molar": 18.15581516553633,
"formula_full": "Sm3 In1",
"formula_reduced": "Sm3In",
"formula_anonymous": "AB3",
"energy": -17.98246082,
"energy_per_atom": -4.495615205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.98246082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0649982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.494000Z",
"spacegroup": 221
},
{
"id": "mp-1046302",
"created_at": "2022-09-04T14:42:16.214281Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.334495 0.000000 0.000000\n1.100751 8.526051 0.000000\n0.474816 1.179082 8.702560\nCa Mn O\n4 4 8\ndirect\n0.194040 0.197559 0.949476 Ca\n0.805960 0.802441 0.050524 Ca\n0.080227 0.378206 0.265207 Ca\n0.919773 0.621794 0.734793 Ca\n0.321521 0.926833 0.728215 Mn\n0.713928 0.268132 0.633376 Mn\n0.286072 0.731868 0.366624 Mn\n0.678479 0.073167 0.271785 Mn\n0.232448 0.950469 0.191325 O\n0.390741 0.761365 0.581466 O\n0.609259 0.238635 0.418534 O\n0.767552 0.049531 0.808675 O\n0.354207 0.725816 0.899085 O\n0.161709 0.367896 0.724495 O\n0.645793 0.274184 0.100915 O\n0.838291 0.632104 0.275505 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.409875703984777,
"density_atomic": 0.06466882346105855,
"volume": 247.4144285249704,
"volume_molar": 9.312278216452068,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy": -124.09670598,
"energy_per_atom": -7.75604412375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.92870598,
"band_gap": 1.0003000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.121000Z",
"spacegroup": 2
},
{
"id": "mp-622511",
"created_at": "2022-09-04T14:42:13.506420Z",
"structure_string": "In18 Te27\n1.0\n0.000000 9.487204 9.487204\n9.487204 0.000000 9.487204\n9.487204 9.487204 0.000000\nIn Te\n18 27\ndirect\n0.095039 0.746462 0.746462 In\n0.418604 0.418604 0.081396 In\n0.412037 0.746462 0.746462 In\n0.746462 0.746462 0.095039 In\n0.412037 0.095039 0.746462 In\n0.095039 0.746462 0.412037 In\n0.746462 0.412037 0.095039 In\n0.081396 0.081396 0.418604 In\n0.095039 0.412037 0.746462 In\n0.418604 0.081396 0.418604 In\n0.418604 0.081396 0.081396 In\n0.746462 0.095039 0.746462 In\n0.746462 0.746462 0.412037 In\n0.412037 0.746462 0.095039 In\n0.746462 0.095039 0.412037 In\n0.081396 0.418604 0.081396 In\n0.081396 0.418604 0.418604 In\n0.746462 0.412037 0.746462 In\n0.652255 0.347745 0.347745 Te\n0.652255 0.347745 0.652255 Te\n0.652255 0.652255 0.347745 Te\n0.302519 0.680547 0.008467 Te\n0.674165 0.674165 0.674165 Te\n0.343108 0.970676 0.343108 Te\n0.008467 0.680547 0.302519 Te\n0.680547 0.302519 0.008467 Te\n0.302519 0.008467 0.680547 Te\n0.008467 0.680547 0.008467 Te\n0.977506 0.674165 0.674165 Te\n0.008467 0.302519 0.008467 Te\n0.674165 0.674165 0.977506 Te\n0.343108 0.343108 0.970676 Te\n0.000000 0.000000 0.000000 Te\n0.680547 0.008467 0.302519 Te\n0.347745 0.652255 0.652255 Te\n0.347745 0.652255 0.347745 Te\n0.970676 0.343108 0.343108 Te\n0.674165 0.977506 0.674165 Te\n0.302519 0.008467 0.008467 Te\n0.008467 0.302519 0.680547 Te\n0.680547 0.008467 0.008467 Te\n0.347745 0.347745 0.652255 Te\n0.343108 0.343108 0.343108 Te\n0.008467 0.008467 0.680547 Te\n0.008467 0.008467 0.302519 Te\n",
"nsites": 45,
"nelements": 2,
"elements": [
"In",
"Te"
],
"chemical_system": "In-Te",
"density": 5.359294282172218,
"density_atomic": 0.026349222247432885,
"volume": 1707.830294853739,
"volume_molar": 22.855098732892266,
"formula_full": "In18 Te27",
"formula_reduced": "In2Te3",
"formula_anonymous": "A2B3",
"energy": -157.59488484,
"energy_per_atom": -3.5021085519999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.20088484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1992795,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.105000Z",
"spacegroup": 216
}
]
}