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=formation_energy&page=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12154",
"results": [
{
"id": "mp-1189858",
"created_at": "2022-09-04T14:47:08.788949Z",
"structure_string": "Ba4 Hf3 S10\n1.0\n-2.501018 2.501018 17.888755\n2.501018 -2.501018 17.888755\n2.501018 2.501018 -17.888755\nBa Hf S\n4 3 10\ndirect\n0.431470 0.431470 0.000000 Ba\n0.568530 0.568530 0.000000 Ba\n0.299663 0.299663 0.000000 Ba\n0.700337 0.700337 0.000000 Ba\n0.000000 0.000000 0.000000 Hf\n0.857496 0.857496 0.000000 Hf\n0.142504 0.142504 0.000000 Hf\n0.929513 0.929513 0.000000 S\n0.070487 0.070487 0.000000 S\n0.787806 0.787806 0.000000 S\n0.212194 0.212194 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.360732 0.860732 0.500000 S\n0.139268 0.639268 0.500000 S\n0.639268 0.139268 0.500000 S\n0.860732 0.360732 0.500000 S\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"S"
],
"chemical_system": "Ba-Hf-S",
"density": 5.2141552362310675,
"density_atomic": 0.03798176821542899,
"volume": 447.5831642059846,
"volume_molar": 15.855345980321369,
"formula_full": "Ba4 Hf3 S10",
"formula_reduced": "Ba4Hf3S10",
"formula_anonymous": "A3B4C10",
"energy": -115.40971762,
"energy_per_atom": -6.788806918823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.37971762,
"band_gap": 0.5937000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.844000Z",
"spacegroup": 139
},
{
"id": "mp-759421",
"created_at": "2022-09-04T14:47:08.799289Z",
"structure_string": "Li3 V1 F7\n1.0\n4.931278 -3.067153 0.000000\n4.931278 3.067153 0.000000\n3.023572 0.000000 4.958119\nLi V F\n3 1 7\ndirect\n0.376542 0.376542 0.890272 Li\n0.890272 0.376542 0.376542 Li\n0.376542 0.890272 0.376542 Li\n0.001731 0.001731 0.001731 V\n0.220052 0.220052 0.781100 F\n0.781100 0.220052 0.220052 F\n0.770092 0.222580 0.770092 F\n0.247346 0.247346 0.247346 F\n0.222580 0.770092 0.770092 F\n0.770092 0.770092 0.222580 F\n0.220052 0.781100 0.220052 F\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.266930398102182,
"density_atomic": 0.07334167365253524,
"volume": 149.98294219618967,
"volume_molar": 8.211076268221797,
"formula_full": "Li3 V1 F7",
"formula_reduced": "Li3VF7",
"formula_anonymous": "AB3C7",
"energy": -62.30304321,
"energy_per_atom": -5.663913019090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.36904321,
"band_gap": 1.9246000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9999686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.899000Z",
"spacegroup": 160
},
{
"id": "mp-862377",
"created_at": "2022-09-04T14:47:08.808929Z",
"structure_string": "Li1 Be2 Ir1\n1.0\n0.000000 2.750573 2.750573\n2.750573 0.000000 2.750573\n2.750573 2.750573 0.000000\nLi Be Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Be",
"Ir"
],
"chemical_system": "Be-Ir-Li",
"density": 8.66511101426127,
"density_atomic": 0.09610820563117342,
"volume": 41.619755292804776,
"volume_molar": 6.266000619250634,
"formula_full": "Li1 Be2 Ir1",
"formula_reduced": "LiBe2Ir",
"formula_anonymous": "ABC2",
"energy": -19.7703008,
"energy_per_atom": -4.9425752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.7703008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.922000Z",
"spacegroup": 225
},
{
"id": "mp-1018902",
"created_at": "2022-09-04T14:47:08.820891Z",
"structure_string": "Pr2 Sb2 Pt2\n1.0\n2.296504 -3.977662 0.000000\n2.296504 3.977662 0.000000\n0.000000 0.000000 8.184484\nPr Sb Pt\n2 2 2\ndirect\n0.000000 0.000000 0.749269 Pr\n0.000000 0.000000 0.249269 Pr\n0.666667 0.333333 0.987003 Sb\n0.333333 0.666667 0.487003 Sb\n0.666667 0.333333 0.537728 Pt\n0.333333 0.666667 0.037728 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Pt"
],
"chemical_system": "Pr-Pt-Sb",
"density": 10.166995451897893,
"density_atomic": 0.040126831485217604,
"volume": 149.5258852473899,
"volume_molar": 15.007765470389826,
"formula_full": "Pr2 Sb2 Pt2",
"formula_reduced": "PrSbPt",
"formula_anonymous": "ABC",
"energy": -36.99010518,
"energy_per_atom": -6.16501753,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.60610518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.480000Z",
"spacegroup": 186
},
{
"id": "mp-1233993",
"created_at": "2022-09-04T14:47:08.834807Z",
"structure_string": "Mg1 Zn2 Bi6 Ru8 O27\n1.0\n-5.166735 -5.152722 0.001628\n-0.067316 0.072082 -10.395158\n5.203023 -5.189440 0.069470\nMg Zn Bi Ru O\n1 2 6 8 27\ndirect\n0.193702 0.013055 0.284727 Mg\n0.816503 0.270568 0.721932 Zn\n0.970555 0.975074 0.575917 Zn\n0.284527 0.729412 0.271166 Bi\n0.762844 0.245866 0.247358 Bi\n0.242852 0.759498 0.761204 Bi\n0.505494 0.479689 0.973955 Bi\n0.999300 0.497892 0.989771 Bi\n0.529162 0.008086 0.537216 Bi\n0.251694 0.264931 0.242098 Ru\n0.748732 0.743530 0.754863 Ru\n0.761276 0.758159 0.253216 Ru\n0.245287 0.249034 0.735186 Ru\n0.493040 0.999923 0.001703 Ru\n0.000972 0.504302 0.494066 Ru\n0.982424 0.003440 0.991433 Ru\n0.507790 0.494266 0.500495 Ru\n0.241000 0.922513 0.004200 O\n0.757288 0.406533 0.505849 O\n0.251643 0.336824 0.989972 O\n0.757785 0.839546 0.508697 O\n0.558381 0.628466 0.307819 O\n0.008157 0.124232 0.761577 O\n0.958072 0.624349 0.707389 O\n0.430052 0.118341 0.206583 O\n0.559526 0.614925 0.702486 O\n0.035740 0.147481 0.176611 O\n0.945503 0.629084 0.305859 O\n0.416893 0.107901 0.794738 O\n0.736928 0.059990 0.018471 O\n0.257089 0.573666 0.495160 O\n0.755870 0.679960 0.003714 O\n0.247826 0.181849 0.483917 O\n0.450737 0.369349 0.698283 O\n0.958163 0.891182 0.213584 O\n0.038437 0.384182 0.281491 O\n0.542015 0.873226 0.790327 O\n0.465762 0.378572 0.280208 O\n0.958138 0.864973 0.803160 O\n0.055144 0.382942 0.699512 O\n0.535681 0.873030 0.212391 O\n0.759490 0.340952 0.977844 O\n0.244174 0.906811 0.502082 O\n0.259840 0.623644 0.000285 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Mg",
"Zn",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Mg-O-Ru-Zn",
"density": 7.893768605464762,
"density_atomic": 0.0789434281936658,
"volume": 557.3611509758381,
"volume_molar": 7.628425693936609,
"formula_full": "Mg1 Zn2 Bi6 Ru8 O27",
"formula_reduced": "MgZn2Bi6Ru8O27",
"formula_anonymous": "AB2C6D8E27",
"energy": -301.93010221,
"energy_per_atom": -6.862047777499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.38110221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9648447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.856000Z",
"spacegroup": 1
},
{
"id": "mp-1025102",
"created_at": "2022-09-04T14:47:08.836228Z",
"structure_string": "Ce1 Al3 Pt2\n1.0\n2.733491 -4.734545 0.000000\n2.733491 4.734545 0.000000\n0.000000 0.000000 4.232217\nCe Al Pt\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Pt"
],
"chemical_system": "Al-Ce-Pt",
"density": 9.265288691487655,
"density_atomic": 0.054771852553167466,
"volume": 109.5453179016677,
"volume_molar": 10.994955400046512,
"formula_full": "Ce1 Al3 Pt2",
"formula_reduced": "CeAl3Pt2",
"formula_anonymous": "AB2C3",
"energy": -35.15029273,
"energy_per_atom": -5.858382121666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.15029273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3458306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.594000Z",
"spacegroup": 191
},
{
"id": "mp-1100432",
"created_at": "2022-09-04T14:47:08.842274Z",
"structure_string": "Sc1 Si1 Ag1\n1.0\n3.908343 0.000000 2.256483\n1.302781 3.684821 2.256483\n0.000000 0.000000 4.512966\nSc Si Ag\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Ag"
],
"chemical_system": "Ag-Sc-Si",
"density": 4.622102918496754,
"density_atomic": 0.04615833412767493,
"volume": 64.99368005140603,
"volume_molar": 13.046702992665706,
"formula_full": "Sc1 Si1 Ag1",
"formula_reduced": "ScSiAg",
"formula_anonymous": "ABC",
"energy": -14.25011753,
"energy_per_atom": -4.750039176666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.32111753,
"band_gap": 0.2779999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.367000Z",
"spacegroup": 216
},
{
"id": "mp-866165",
"created_at": "2022-09-04T14:47:08.844742Z",
"structure_string": "Y1 Mg1 Rh2\n1.0\n0.000000 3.298079 3.298079\n3.298079 0.000000 3.298079\n3.298079 3.298079 0.000000\nY Mg Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh-Y",
"density": 7.38339950775816,
"density_atomic": 0.055750251762880974,
"volume": 71.74855491259389,
"volume_molar": 10.801997425255747,
"formula_full": "Y1 Mg1 Rh2",
"formula_reduced": "YMgRh2",
"formula_anonymous": "ABC2",
"energy": -25.5423352,
"energy_per_atom": -6.3855838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.5423352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.126000Z",
"spacegroup": 225
},
{
"id": "mp-759895",
"created_at": "2022-09-04T14:47:08.786954Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.216436 0.000000 0.000000\n0.072892 9.140426 0.000000\n0.197895 0.204116 10.175280\nLi Fe B O\n4 8 8 24\ndirect\n0.152245 0.173184 0.651110 Li\n0.332195 0.329927 0.400340 Li\n0.332011 0.315717 0.925140 Li\n0.660857 0.675169 0.654905 Li\n0.160778 0.837340 0.629530 Fe\n0.176083 0.503110 0.137831 Fe\n0.314094 0.989410 0.881704 Fe\n0.334843 0.671921 0.371255 Fe\n0.662861 0.342031 0.628118 Fe\n0.670298 0.003245 0.125931 Fe\n0.843626 0.150902 0.372688 Fe\n0.829092 0.499813 0.888832 Fe\n0.161243 0.505053 0.623865 B\n0.165791 0.836580 0.131909 B\n0.344126 0.001192 0.384311 B\n0.325351 0.656892 0.864462 B\n0.665014 0.000118 0.631857 B\n0.668730 0.327912 0.123421 B\n0.827258 0.494948 0.382378 B\n0.827409 0.175478 0.878163 B\n0.095680 0.498931 0.355806 O\n0.088880 0.171204 0.857367 O\n0.199053 0.782803 0.822201 O\n0.236181 0.868417 0.432604 O\n0.215864 0.130302 0.402613 O\n0.191492 0.536160 0.915627 O\n0.285232 0.372519 0.613509 O\n0.323644 0.946209 0.081202 O\n0.289529 0.635378 0.586028 O\n0.281865 0.709611 0.183816 O\n0.407668 0.334697 0.118126 O\n0.399449 0.000938 0.662845 O\n0.583696 0.994536 0.324539 O\n0.585959 0.647416 0.849895 O\n0.691368 0.307087 0.844757 O\n0.714774 0.361351 0.415575 O\n0.684672 0.620238 0.381147 O\n0.683609 0.060455 0.926730 O\n0.814670 0.448996 0.079894 O\n0.796862 0.868950 0.632858 O\n0.787564 0.129503 0.599960 O\n0.796475 0.201310 0.164101 O\n0.908216 0.848758 0.127791 O\n0.910660 0.513872 0.671751 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.234395422909285,
"density_atomic": 0.09069137516831655,
"volume": 485.1619012098915,
"volume_molar": 6.640257410170866,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.11798961,
"energy_per_atom": -7.889045218409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.58198961,
"band_gap": 1.1161,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0002882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.690000Z",
"spacegroup": 1
},
{
"id": "mp-1174015",
"created_at": "2022-09-04T14:47:08.821289Z",
"structure_string": "Li6 Mn4 O10\n1.0\n2.860493 -0.000078 -0.295136\n1.377068 4.863507 -0.660272\n-0.086423 -0.488631 13.158286\nLi Mn O\n6 4 10\ndirect\n0.099991 0.499777 0.699880 Li\n0.599952 0.999945 0.200027 Li\n0.298129 0.517299 0.113801 Li\n0.901786 0.482706 0.286246 Li\n0.511297 0.463527 0.485841 Li\n0.688783 0.536477 0.914137 Li\n0.213464 0.958021 0.384548 Mn\n0.389990 0.025181 0.806382 Mn\n0.986336 0.042238 0.015351 Mn\n0.809777 0.974750 0.593609 Mn\n0.351348 0.260351 0.963317 O\n0.848659 0.739736 0.436712 O\n0.946025 0.248637 0.141297 O\n0.253892 0.751415 0.258747 O\n0.579946 0.193746 0.353105 O\n0.619927 0.806421 0.046955 O\n0.175124 0.191396 0.540934 O\n0.025172 0.808601 0.859128 O\n0.755756 0.244613 0.755964 O\n0.444646 0.755162 0.644020 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8402523615238424,
"density_atomic": 0.10976255080486318,
"volume": 182.21150887387972,
"volume_molar": 5.486516772652463,
"formula_full": "Li6 Mn4 O10",
"formula_reduced": "Li3Mn2O5",
"formula_anonymous": "A2B3C5",
"energy": -140.06166657,
"energy_per_atom": -7.0030833285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.51966657,
"band_gap": 1.0038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.008655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.462000Z",
"spacegroup": 12
},
{
"id": "mp-720710",
"created_at": "2022-09-04T14:47:08.830275Z",
"structure_string": "K6 H4 S4 N2 O14\n1.0\n6.818680 0.000000 0.000000\n-1.845882 7.839859 0.000000\n-0.127968 -1.152597 8.137570\nK H S N O\n6 4 4 2 14\ndirect\n0.313083 0.944558 0.240862 K\n0.686917 0.055442 0.759138 K\n0.801233 0.655597 0.936236 K\n0.198767 0.344403 0.063764 K\n0.331587 0.326084 0.576567 K\n0.668413 0.673916 0.423433 K\n0.099713 0.545204 0.339743 H\n0.900287 0.454796 0.660257 H\n0.219287 0.683489 0.480585 H\n0.780713 0.316511 0.519415 H\n0.150799 0.937853 0.722815 S\n0.849201 0.062147 0.277185 S\n0.319395 0.693272 0.854024 S\n0.680605 0.306728 0.145976 S\n0.248848 0.872779 0.877307 N\n0.751152 0.127221 0.122693 N\n0.959092 0.814172 0.662256 O\n0.040908 0.185828 0.337744 O\n0.113593 0.107085 0.790733 O\n0.886407 0.892915 0.209267 O\n0.295328 0.957663 0.588554 O\n0.704672 0.042337 0.411446 O\n0.145363 0.542465 0.802233 O\n0.854637 0.457535 0.197767 O\n0.478938 0.693689 0.732013 O\n0.521062 0.306311 0.267987 O\n0.399857 0.682130 0.019653 O\n0.600143 0.317870 0.980347 O\n0.236136 0.598460 0.388552 O\n0.763864 0.401540 0.611448 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"K",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-S",
"density": 2.362418582219711,
"density_atomic": 0.06896328742903975,
"volume": 435.01406499608515,
"volume_molar": 8.732386439954045,
"formula_full": "K6 H4 S4 N2 O14",
"formula_reduced": "K3H2S2NO7",
"formula_anonymous": "AB2C2D3E7",
"energy": -176.25795852000002,
"energy_per_atom": -5.875265284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.91795852,
"band_gap": 4.6422,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.104000Z",
"spacegroup": 2
},
{
"id": "mp-1220602",
"created_at": "2022-09-04T14:47:09.146910Z",
"structure_string": "Nb3 Si1\n1.0\n-1.606905 -2.729225 0.000000\n-1.606905 2.729225 0.000000\n0.000000 0.000000 -8.136732\nNb Si\n3 1\ndirect\n0.999273 0.000727 0.484473 Nb\n0.999273 0.000727 0.015527 Nb\n0.665771 0.334229 0.750000 Nb\n0.335684 0.664316 0.250000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 7.138409706008536,
"density_atomic": 0.056046750879634066,
"volume": 71.36898994538319,
"volume_molar": 10.744852583753056,
"formula_full": "Nb3 Si1",
"formula_reduced": "Nb3Si",
"formula_anonymous": "AB3",
"energy": -35.467394760000005,
"energy_per_atom": -8.866848690000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.53839476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.306000Z",
"spacegroup": 187
}
]
}