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=12108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12106",
"results": [
{
"id": "mp-1039164",
"created_at": "2022-09-04T14:46:39.165987Z",
"structure_string": "Mg2 Cd2\n1.0\n3.184373 0.000000 0.000000\n0.000000 5.242427 0.000000\n0.000000 0.000000 5.303635\nMg Cd\n2 2\ndirect\n0.000000 0.000000 0.086029 Mg\n0.500000 0.500000 0.913971 Mg\n0.500000 0.000000 0.594491 Cd\n0.000000 0.500000 0.405509 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 5.1282416784940255,
"density_atomic": 0.045178315997925905,
"volume": 88.53804998361684,
"volume_molar": 13.32971499043141,
"formula_full": "Mg2 Cd2",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -5.28208382,
"energy_per_atom": -1.320520955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.28208382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.358000Z",
"spacegroup": 59
},
{
"id": "mp-1045970",
"created_at": "2022-09-04T14:46:38.607186Z",
"structure_string": "Mg2 V9 O13\n1.0\n1.471470 5.096693 0.000000\n-1.471470 5.096693 0.000000\n0.000000 2.772352 17.074974\nMg V O\n2 9 13\ndirect\n0.787469 0.787469 0.230389 Mg\n0.212531 0.212531 0.769611 Mg\n0.500000 0.500000 0.500000 V\n0.353849 0.353849 0.043402 V\n0.646151 0.646151 0.956598 V\n0.251399 0.251399 0.415812 V\n0.748601 0.748601 0.584188 V\n0.068157 0.068157 0.127548 V\n0.931843 0.931843 0.872452 V\n0.011425 0.011425 0.330018 V\n0.988575 0.988575 0.669982 V\n0.000000 0.000000 0.000000 O\n0.147642 0.147642 0.229090 O\n0.852358 0.852358 0.770910 O\n0.703487 0.703487 0.072965 O\n0.296513 0.296513 0.927035 O\n0.424468 0.424468 0.149950 O\n0.575532 0.575532 0.850050 O\n0.377642 0.377642 0.308733 O\n0.622358 0.622358 0.691267 O\n0.617038 0.617038 0.385709 O\n0.382962 0.382962 0.614291 O\n0.871981 0.871981 0.461517 O\n0.128019 0.128019 0.538483 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 4.6362963046911245,
"density_atomic": 0.09370900102990443,
"volume": 256.1120035026424,
"volume_molar": 6.426427230910523,
"formula_full": "Mg2 V9 O13",
"formula_reduced": "Mg2V9O13",
"formula_anonymous": "A2B9C13",
"energy": -205.26915543,
"energy_per_atom": -8.55288147625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.03815543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0249206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.265000Z",
"spacegroup": 12
},
{
"id": "mp-978509",
"created_at": "2022-09-04T14:46:38.704222Z",
"structure_string": "Si3 Ru1\n1.0\n0.000000 3.014680 3.014680\n3.014680 0.000000 3.014680\n3.014680 3.014680 0.000000\nSi Ru\n3 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"Ru"
],
"chemical_system": "Ru-Si",
"density": 5.616075872699205,
"density_atomic": 0.0729972226010251,
"volume": 54.796605370350456,
"volume_molar": 8.24982176776056,
"formula_full": "Si3 Ru1",
"formula_reduced": "Si3Ru",
"formula_anonymous": "AB3",
"energy": -24.70935885,
"energy_per_atom": -6.1773397125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.92235885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.262000Z",
"spacegroup": 225
},
{
"id": "mp-758365",
"created_at": "2022-09-04T14:46:38.720202Z",
"structure_string": "Li4 Fe3 Co2 Cu3 O16\n1.0\n5.829210 -0.007437 0.019817\n-2.920832 5.056495 0.000444\n0.034432 0.020258 9.279934\nLi Fe Co Cu O\n4 3 2 3 16\ndirect\n0.322178 0.660562 0.897514 Li\n0.005957 0.002947 0.995008 Li\n0.012901 0.006861 0.489633 Li\n0.663745 0.332037 0.395228 Li\n0.660527 0.830070 0.212526 Fe\n0.827889 0.659204 0.713301 Fe\n0.827972 0.168981 0.713345 Fe\n0.335413 0.667923 0.484845 Co\n0.660389 0.330016 0.986573 Co\n0.170310 0.825345 0.211049 Cu\n0.170303 0.344876 0.211024 Cu\n0.343973 0.171636 0.710387 Cu\n0.167188 0.823644 0.593098 O\n0.045373 0.522960 0.353818 O\n0.327054 0.663210 0.107501 O\n0.014647 0.007699 0.296342 O\n0.015105 0.007801 0.802309 O\n0.166944 0.344659 0.593109 O\n0.480532 0.955822 0.351976 O\n0.480292 0.524671 0.352351 O\n0.346363 0.172895 0.092190 O\n0.660481 0.830361 0.598347 O\n0.520032 0.478384 0.852200 O\n0.520870 0.040816 0.852634 O\n0.658136 0.328948 0.604112 O\n0.821796 0.655398 0.094585 O\n0.951730 0.476090 0.848437 O\n0.821904 0.166485 0.094397 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Fe-Li-O",
"density": 4.616026267881271,
"density_atomic": 0.10244280602846989,
"volume": 273.32324333461264,
"volume_molar": 5.8785394440741765,
"formula_full": "Li4 Fe3 Co2 Cu3 O16",
"formula_reduced": "Li4Fe3Co2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -177.02431619,
"energy_per_atom": -6.322297006785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.98831619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.5486063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.865000Z",
"spacegroup": 8
},
{
"id": "mp-1104410",
"created_at": "2022-09-04T14:46:26.727417Z",
"structure_string": "Ba1 Dy1 Fe4 O7\n1.0\n0.000000 4.546924 4.546924\n4.546924 0.000000 4.546924\n4.546924 4.546924 0.000000\nBa Dy Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Dy\n0.378172 0.378172 0.865485 Fe\n0.378172 0.865485 0.378172 Fe\n0.865485 0.378172 0.378172 Fe\n0.378172 0.378172 0.378172 Fe\n0.751851 0.751851 0.248149 O\n0.248149 0.751851 0.248149 O\n0.751851 0.248149 0.248149 O\n0.248149 0.248149 0.751851 O\n0.751851 0.248149 0.751851 O\n0.248149 0.751851 0.751851 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Fe",
"O"
],
"chemical_system": "Ba-Dy-Fe-O",
"density": 5.610200983526351,
"density_atomic": 0.06914491881060685,
"volume": 188.01092290827592,
"volume_molar": 8.709448016701124,
"formula_full": "Ba1 Dy1 Fe4 O7",
"formula_reduced": "BaDyFe4O7",
"formula_anonymous": "ABC4D7",
"energy": -101.76579864,
"energy_per_atom": -7.828138356923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.93279864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0039776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.576000Z",
"spacegroup": 216
},
{
"id": "mp-1190256",
"created_at": "2022-09-04T14:46:38.780186Z",
"structure_string": "Pr10 Sb6\n1.0\n0.000000 0.000000 -6.508967\n-4.721382 -8.177673 0.000000\n-4.731709 8.183636 0.000000\nPr Sb\n10 6\ndirect\n0.500000 0.333319 0.666641 Pr\n0.500000 0.666678 0.333359 Pr\n0.000000 0.666681 0.333359 Pr\n0.000000 0.333323 0.666641 Pr\n0.750007 0.252701 0.000000 Pr\n0.749997 0.747174 0.747289 Pr\n0.749997 0.999885 0.252711 Pr\n0.250007 0.747299 0.000000 Pr\n0.249997 0.252826 0.252711 Pr\n0.249997 0.000115 0.747289 Pr\n0.749997 0.614699 0.000000 Sb\n0.750001 0.385318 0.385308 Sb\n0.750001 0.000010 0.614692 Sb\n0.249997 0.385301 0.000000 Sb\n0.250001 0.614682 0.614692 Sb\n0.250001 0.999990 0.385308 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pr",
"Sb"
],
"chemical_system": "Pr-Sb",
"density": 7.058546966481388,
"density_atomic": 0.0317867551112811,
"volume": 503.35430414291045,
"volume_molar": 18.94544044812786,
"formula_full": "Pr10 Sb6",
"formula_reduced": "Pr5Sb3",
"formula_anonymous": "A3B5",
"energy": -89.16371089,
"energy_per_atom": -5.572731930625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.01171089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2479912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.581000Z",
"spacegroup": 193
},
{
"id": "mp-1188606",
"created_at": "2022-09-04T14:46:39.839151Z",
"structure_string": "La10 Pb6 S2\n1.0\n4.843350 -8.388928 0.000000\n4.843350 8.388928 0.000000\n0.000000 0.000000 7.147519\nLa Pb S\n10 6 2\ndirect\n0.760093 0.760093 0.750000 La\n0.239907 0.000000 0.750000 La\n0.000000 0.239907 0.750000 La\n0.239907 0.239907 0.250000 La\n0.760093 0.000000 0.250000 La\n0.000000 0.760093 0.250000 La\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.398785 0.398785 0.750000 Pb\n0.601215 0.000000 0.750000 Pb\n0.000000 0.601215 0.750000 Pb\n0.601215 0.601215 0.250000 Pb\n0.398785 0.000000 0.250000 Pb\n0.000000 0.398785 0.250000 Pb\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Pb",
"S"
],
"chemical_system": "La-Pb-S",
"density": 7.708916053723972,
"density_atomic": 0.030990948612587377,
"volume": 580.8147477192442,
"volume_molar": 19.431934256939876,
"formula_full": "La10 Pb6 S2",
"formula_reduced": "La5Pb3S",
"formula_anonymous": "AB3C5",
"energy": -98.91314657,
"energy_per_atom": -5.495174809444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.90714657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.336162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.717000Z",
"spacegroup": 193
},
{
"id": "mp-1520808",
"created_at": "2022-09-04T14:46:38.791525Z",
"structure_string": "Pr1 Eu1 Hf1 V1 O6\n1.0\n0.000000 -4.027456 -4.027456\n4.027456 -0.000000 -4.027456\n4.027456 -4.027456 0.000000\nPr Eu Hf V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 V\n0.747161 0.252839 0.252839 O\n0.252839 0.747161 0.747161 O\n0.747161 0.252839 0.747161 O\n0.252839 0.747161 0.252839 O\n0.747161 0.747161 0.252839 O\n0.252839 0.252839 0.747161 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Pr",
"Eu",
"Hf",
"V",
"O"
],
"chemical_system": "Eu-Hf-O-Pr-V",
"density": 7.858245977166213,
"density_atomic": 0.07653808484504422,
"volume": 130.65390936088326,
"volume_molar": 7.868162330155207,
"formula_full": "Pr1 Eu1 Hf1 V1 O6",
"formula_reduced": "PrEuHfVO6",
"formula_anonymous": "ABCDE6",
"energy": -97.06207823,
"energy_per_atom": -9.706207823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.24007823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.323000Z",
"spacegroup": 216
},
{
"id": "mp-1069057",
"created_at": "2022-09-04T14:46:26.779654Z",
"structure_string": "Sr1 Co2 Si2\n1.0\n-1.973269 1.973269 5.428571\n1.973269 -1.973269 5.428571\n1.973269 1.973269 -5.428571\nSr Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.646532 0.646532 0.000000 Si\n0.353468 0.353468 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Co",
"Si"
],
"chemical_system": "Co-Si-Sr",
"density": 5.138827061585355,
"density_atomic": 0.05913599443313779,
"volume": 84.55087376019792,
"volume_molar": 10.183545263298047,
"formula_full": "Sr1 Co2 Si2",
"formula_reduced": "Sr(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -29.25595432,
"energy_per_atom": -5.851190864,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.39795432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.337000Z",
"spacegroup": 139
},
{
"id": "mp-1220831",
"created_at": "2022-09-04T14:46:38.805246Z",
"structure_string": "Nb10 Ge7\n1.0\n-0.000348 -0.000602 -5.433351\n-3.920901 -6.791199 -0.000999\n-3.919727 6.790521 0.000500\nNb Ge\n10 7\ndirect\n0.769899 0.264028 0.000000 Nb\n0.769919 0.735772 0.735952 Nb\n0.769919 0.999820 0.264048 Nb\n0.230049 0.735903 0.000000 Nb\n0.230089 0.264001 0.264182 Nb\n0.230089 0.999819 0.735818 Nb\n0.500013 0.333289 0.666617 Nb\n0.500013 0.666672 0.333383 Nb\n0.000013 0.666929 0.333342 Nb\n0.000013 0.333587 0.666658 Nb\n0.744594 0.609256 0.000000 Ge\n0.744645 0.391130 0.391269 Ge\n0.744645 0.999861 0.608731 Ge\n0.255467 0.391228 0.000000 Ge\n0.255335 0.608998 0.609095 Ge\n0.255335 0.999903 0.390905 Ge\n0.499964 0.999804 0.000000 Ge\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb",
"density": 8.25138413201576,
"density_atomic": 0.05876321433301895,
"volume": 289.29663213551834,
"volume_molar": 10.248147294788415,
"formula_full": "Nb10 Ge7",
"formula_reduced": "Nb10Ge7",
"formula_anonymous": "A7B10",
"energy": -141.10206222,
"energy_per_atom": -8.300121307058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.10206222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.415000Z",
"spacegroup": 162
},
{
"id": "mp-1221912",
"created_at": "2022-09-04T14:46:38.965362Z",
"structure_string": "Mn2 Cr1 Ga3 S8\n1.0\n1.846602 12.455486 0.000000\n-1.846602 12.455486 0.000000\n0.000000 0.554206 6.452840\nMn Cr Ga S\n2 1 3 8\ndirect\n0.352262 0.352262 0.881827 Mn\n0.851972 0.851972 0.382303 Mn\n0.648384 0.648384 0.112467 Cr\n0.000470 0.000470 0.002217 Ga\n0.500314 0.500314 0.497228 Ga\n0.149318 0.149318 0.618972 Ga\n0.684622 0.684622 0.442064 S\n0.184048 0.184048 0.936412 S\n0.816799 0.816799 0.062299 S\n0.316574 0.316574 0.561994 S\n0.554178 0.554178 0.149522 S\n0.054785 0.054785 0.648626 S\n0.948770 0.948770 0.351418 S\n0.449505 0.449505 0.848652 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Ga",
"S"
],
"chemical_system": "Cr-Ga-Mn-S",
"density": 3.5106723869754797,
"density_atomic": 0.04716427508444992,
"volume": 296.83483897361555,
"volume_molar": 12.768437019793192,
"formula_full": "Mn2 Cr1 Ga3 S8",
"formula_reduced": "Mn2CrGa3S8",
"formula_anonymous": "AB2C3D8",
"energy": -80.96091983,
"energy_per_atom": -5.782922845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.93691983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9534637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.920000Z",
"spacegroup": 8
},
{
"id": "mp-21868",
"created_at": "2022-09-04T14:46:26.690890Z",
"structure_string": "Ba2 Lu1 Cu3 O6\n1.0\n3.851099 0.000000 0.000000\n0.000000 3.851099 0.000000\n0.000000 0.000000 12.111180\nBa Lu Cu O\n2 1 3 6\ndirect\n0.500000 0.500000 0.196272 Ba\n0.500000 0.500000 0.803728 Ba\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.369412 Cu\n0.000000 0.000000 0.630588 Cu\n0.500000 0.000000 0.615062 O\n0.000000 0.500000 0.615062 O\n0.500000 0.000000 0.384938 O\n0.000000 0.500000 0.384938 O\n0.000000 0.000000 0.149853 O\n0.000000 0.000000 0.850147 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Lu",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Lu-O",
"density": 6.806467348140077,
"density_atomic": 0.06680753085900665,
"volume": 179.6204686164093,
"volume_molar": 9.014164544876495,
"formula_full": "Ba2 Lu1 Cu3 O6",
"formula_reduced": "Ba2Lu(CuO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -77.32068077,
"energy_per_atom": -6.443390064166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.19868077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0294243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.357000Z",
"spacegroup": 123
}
]
}