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=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12",
"results": [
{
"id": "mp-849388",
"created_at": "2022-09-04T14:39:05.862665Z",
"structure_string": "V4 O6 F2\n1.0\n3.000147 4.687627 0.000000\n-3.000147 4.687627 0.000000\n0.000000 0.149985 4.683686\nV O F\n4 6 2\ndirect\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.154831 0.154831 0.805187 O\n0.151676 0.656947 0.693346 O\n0.656947 0.151676 0.693346 O\n0.848324 0.343053 0.306654 O\n0.343053 0.848324 0.306654 O\n0.845169 0.845169 0.194813 O\n0.649197 0.649197 0.795631 F\n0.350803 0.350803 0.204369 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.257385178710272,
"density_atomic": 0.09108941164752037,
"volume": 131.73869259838023,
"volume_molar": 6.611241253048465,
"formula_full": "V4 O6 F2",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
"energy": -100.71690666,
"energy_per_atom": -8.393075555000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.87090666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.257000Z",
"spacegroup": 12
},
{
"id": "mp-11037",
"created_at": "2022-09-04T14:39:05.868820Z",
"structure_string": "Lu1 Al8 Fe4\n1.0\n-4.326901 4.326901 2.506573\n4.326901 -4.326901 2.506573\n4.326901 4.326901 -2.506573\nLu Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.339167 0.339167 Al\n0.280644 0.500000 0.780644 Al\n0.500000 0.280644 0.780644 Al\n0.500000 0.719356 0.219356 Al\n0.719356 0.500000 0.219356 Al\n0.000000 0.660833 0.660833 Al\n0.339167 0.000000 0.339167 Al\n0.660833 0.000000 0.660833 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Lu",
"density": 5.4333058765601825,
"density_atomic": 0.0692546735567319,
"volume": 187.71296336196988,
"volume_molar": 8.695645291096195,
"formula_full": "Lu1 Al8 Fe4",
"formula_reduced": "Lu(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -73.92825289,
"energy_per_atom": -5.686788683846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.92825289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.252657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.743000Z",
"spacegroup": 139
},
{
"id": "mp-1216969",
"created_at": "2022-09-04T14:39:05.564625Z",
"structure_string": "V20 Ga2 Ge3 S40\n1.0\n4.852229 10.861519 0.000000\n-4.852229 10.861519 0.000000\n0.000000 10.859782 10.859761\nV Ga Ge S\n20 2 3 40\ndirect\n0.112163 0.920685 0.241943 V\n0.512253 0.320559 0.042231 V\n0.912394 0.720791 0.841571 V\n0.311087 0.121816 0.641447 V\n0.711816 0.521693 0.441558 V\n0.362556 0.753512 0.325938 V\n0.762155 0.153679 0.125426 V\n0.162481 0.554503 0.924640 V\n0.563301 0.953650 0.724789 V\n0.963764 0.353104 0.525355 V\n0.445497 0.837519 0.075360 V\n0.846321 0.237845 0.874574 V\n0.246488 0.637444 0.674062 V\n0.646896 0.036236 0.474645 V\n0.046350 0.436699 0.275211 V\n0.279209 0.087606 0.158429 V\n0.679441 0.487747 0.957769 V\n0.079315 0.887837 0.758057 V\n0.478307 0.288184 0.558442 V\n0.878184 0.688913 0.358553 V\n0.000197 0.599834 0.599964 Ga\n0.400166 0.999803 0.400036 Ga\n0.799982 0.399963 0.200013 Ge\n0.199679 0.800321 0.000000 Ge\n0.600037 0.200018 0.799987 Ge\n0.532481 0.874567 0.148382 S\n0.932396 0.274417 0.948664 S\n0.332660 0.674731 0.747805 S\n0.732726 0.074404 0.548071 S\n0.132697 0.474570 0.348228 S\n0.222747 0.080869 0.044787 S\n0.622420 0.480537 0.844829 S\n0.023011 0.880791 0.644436 S\n0.422724 0.280795 0.444555 S\n0.822764 0.681020 0.244634 S\n0.119209 0.976989 0.355564 S\n0.519463 0.377580 0.155171 S\n0.919131 0.777253 0.955213 S\n0.318980 0.177236 0.755366 S\n0.719205 0.577276 0.555445 S\n0.325269 0.667340 0.252195 S\n0.725583 0.067604 0.051336 S\n0.125433 0.467519 0.851618 S\n0.525430 0.867303 0.651772 S\n0.925596 0.267274 0.451929 S\n0.844790 0.172540 0.745786 S\n0.247170 0.572196 0.545210 S\n0.646996 0.972843 0.344854 S\n0.045224 0.372869 0.145351 S\n0.445085 0.772736 0.945627 S\n0.118241 0.990390 0.836861 S\n0.518594 0.390230 0.636759 S\n0.917868 0.792162 0.435280 S\n0.317450 0.192532 0.235004 S\n0.718017 0.590901 0.036645 S\n0.207838 0.082132 0.564720 S\n0.609770 0.481406 0.363241 S\n0.009610 0.881759 0.163139 S\n0.409099 0.281983 0.963355 S\n0.807468 0.682550 0.764996 S\n0.027157 0.353004 0.655146 S\n0.427804 0.752830 0.454790 S\n0.827460 0.155210 0.254214 S\n0.227264 0.554915 0.054373 S\n0.627131 0.954776 0.854649 S\n",
"nsites": 65,
"nelements": 4,
"elements": [
"V",
"Ga",
"Ge",
"S"
],
"chemical_system": "Ga-Ge-S-V",
"density": 3.857020931229651,
"density_atomic": 0.0567846872441617,
"volume": 1144.6747909434503,
"volume_molar": 10.605219562284663,
"formula_full": "V20 Ga2 Ge3 S40",
"formula_reduced": "V20Ga2Ge3S40",
"formula_anonymous": "A2B3C20D40",
"energy": -443.65796805,
"energy_per_atom": -6.8255072007692315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.53796805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9997502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.152000Z",
"spacegroup": 5
},
{
"id": "mp-1214753",
"created_at": "2022-09-04T14:39:05.519923Z",
"structure_string": "Au2 S4\n1.0\n5.396146 0.000000 0.000000\n0.000000 5.396146 0.000000\n0.000000 0.000000 5.396146\nAu S\n2 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.250000 S\n0.750000 0.250000 0.750000 S\n0.250000 0.750000 0.750000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Au",
"S"
],
"chemical_system": "Au-S",
"density": 5.518603388852944,
"density_atomic": 0.038185648947884496,
"volume": 157.12709264647452,
"volume_molar": 15.770691152110508,
"formula_full": "Au2 S4",
"formula_reduced": "AuS2",
"formula_anonymous": "AB2",
"energy": -20.07309381,
"energy_per_atom": -3.345515635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.06109381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.069000Z",
"spacegroup": 224
},
{
"id": "mp-1216632",
"created_at": "2022-09-04T14:39:05.680213Z",
"structure_string": "Tm2 Ni2 Ge2\n1.0\n2.057124 5.065741 0.000000\n-2.057124 5.065741 0.000000\n0.000000 4.510113 5.054532\nTm Ni Ge\n2 2 2\ndirect\n0.550066 0.550066 0.689927 Tm\n0.449934 0.449934 0.310073 Tm\n0.168549 0.168549 0.279913 Ni\n0.831451 0.831451 0.720087 Ni\n0.830096 0.830096 0.104323 Ge\n0.169904 0.169904 0.895677 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tm",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Tm",
"density": 9.466145634786749,
"density_atomic": 0.05695565514413516,
"volume": 105.34511427910125,
"volume_molar": 10.573385109450562,
"formula_full": "Tm2 Ni2 Ge2",
"formula_reduced": "TmNiGe",
"formula_anonymous": "ABC",
"energy": -34.13943815,
"energy_per_atom": -5.6899063583333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.13943815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.660000Z",
"spacegroup": 12
},
{
"id": "mp-1246675",
"created_at": "2022-09-04T14:39:05.948562Z",
"structure_string": "Ba6 Os6 N10\n1.0\n5.900813 -0.233090 -0.275478\n-0.954017 8.166749 0.054341\n-2.338148 -3.237558 8.912254\nBa Os N\n6 6 10\ndirect\n0.771553 0.422757 0.603485 Ba\n0.228447 0.577243 0.396515 Ba\n0.632677 0.837736 0.902446 Ba\n0.367323 0.162264 0.097554 Ba\n0.710277 0.737790 0.251225 Ba\n0.289723 0.262210 0.748775 Ba\n0.894569 0.343485 0.987047 Os\n0.105431 0.656515 0.012953 Os\n0.622123 0.963586 0.623508 Os\n0.377877 0.036414 0.376492 Os\n0.037266 0.838137 0.690066 Os\n0.962734 0.161863 0.309934 Os\n0.724372 0.153814 0.806737 N\n0.275628 0.846186 0.193263 N\n0.707986 0.734626 0.539349 N\n0.292014 0.265374 0.460651 N\n0.758314 0.517503 0.898133 N\n0.241686 0.482497 0.101867 N\n0.292150 0.894070 0.625304 N\n0.707850 0.105930 0.374696 N\n0.081288 0.792199 0.869160 N\n0.918712 0.207801 0.130840 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Os",
"N"
],
"chemical_system": "Ba-N-Os",
"density": 8.275601514565874,
"density_atomic": 0.05207588732903506,
"volume": 422.4603963249962,
"volume_molar": 11.564163509975062,
"formula_full": "Ba6 Os6 N10",
"formula_reduced": "Ba3Os3N5",
"formula_anonymous": "A3B3C5",
"energy": -169.43279844000003,
"energy_per_atom": -7.70149083818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.82279844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.309000Z",
"spacegroup": 2
},
{
"id": "mp-16371",
"created_at": "2022-09-04T14:39:05.885372Z",
"structure_string": "Th2 Ge4\n1.0\n2.035486 -8.298651 0.000000\n2.035486 8.298651 0.000000\n0.000000 0.000000 4.200411\nTh Ge\n2 4\ndirect\n0.861235 0.138765 0.000000 Th\n0.138765 0.861235 0.000000 Th\n0.700705 0.299295 0.500000 Ge\n0.299295 0.700705 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Th",
"Ge"
],
"chemical_system": "Ge-Th",
"density": 8.830581086616784,
"density_atomic": 0.04228183695838271,
"volume": 141.90490365652036,
"volume_molar": 14.242855072563405,
"formula_full": "Th2 Ge4",
"formula_reduced": "ThGe2",
"formula_anonymous": "AB2",
"energy": -37.14845751,
"energy_per_atom": -6.191409585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.14845751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.046000Z",
"spacegroup": 65
},
{
"id": "mp-758325",
"created_at": "2022-09-04T14:39:05.683710Z",
"structure_string": "Li8 Cu4 Si4 O16\n1.0\n5.033378 0.000000 0.000000\n0.000000 6.349562 0.000000\n0.000000 0.499798 10.710161\nLi Cu Si O\n8 4 4 16\ndirect\n0.319911 0.006292 0.587251 Li\n0.180089 0.006292 0.087251 Li\n0.317975 0.760773 0.833180 Li\n0.182025 0.760773 0.333180 Li\n0.817975 0.239227 0.666820 Li\n0.682025 0.239227 0.166820 Li\n0.819911 0.993708 0.912749 Li\n0.680089 0.993708 0.412749 Li\n0.278170 0.510484 0.584783 Cu\n0.221830 0.510484 0.084783 Cu\n0.778170 0.489516 0.915217 Cu\n0.721830 0.489516 0.415217 Cu\n0.818245 0.759863 0.665622 Si\n0.681755 0.759863 0.165622 Si\n0.318245 0.240137 0.834378 Si\n0.181755 0.240137 0.334378 Si\n0.714884 0.976056 0.595128 O\n0.785116 0.976056 0.095128 O\n0.708494 0.747140 0.811555 O\n0.148812 0.749047 0.667748 O\n0.791506 0.747140 0.311555 O\n0.351188 0.749047 0.167748 O\n0.710081 0.549869 0.591385 O\n0.789919 0.549869 0.091385 O\n0.210081 0.450131 0.908615 O\n0.289919 0.450131 0.408615 O\n0.648812 0.250953 0.832252 O\n0.208494 0.252860 0.688445 O\n0.851188 0.250953 0.332252 O\n0.291506 0.252860 0.188445 O\n0.214884 0.023944 0.904872 O\n0.285116 0.023944 0.404872 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 3.2893335656625364,
"density_atomic": 0.09348687960072469,
"volume": 342.29402175652405,
"volume_molar": 6.441696188513407,
"formula_full": "Li8 Cu4 Si4 O16",
"formula_reduced": "Li2CuSiO4",
"formula_anonymous": "ABC2D4",
"energy": -206.80544927,
"energy_per_atom": -6.4626702896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.81344927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9899068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.410000Z",
"spacegroup": 14
},
{
"id": "mp-978911",
"created_at": "2022-09-04T14:39:05.523888Z",
"structure_string": "Tb1 Y1 Hg2\n1.0\n0.000000 3.741292 3.741292\n3.741292 0.000000 3.741292\n3.741292 3.741292 0.000000\nTb Y Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Y",
"Hg"
],
"chemical_system": "Hg-Tb-Y",
"density": 10.289789191829186,
"density_atomic": 0.03819136491039681,
"volume": 104.73571733779754,
"volume_molar": 15.768330810194731,
"formula_full": "Tb1 Y1 Hg2",
"formula_reduced": "TbYHg2",
"formula_anonymous": "ABC2",
"energy": -13.68415325,
"energy_per_atom": -3.4210383125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.68415325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.540000Z",
"spacegroup": 225
},
{
"id": "mp-1048748",
"created_at": "2022-09-04T14:39:05.946609Z",
"structure_string": "Sr4 Y2 W4 O14\n1.0\n-2.788640 2.927308 13.353008\n2.788640 -2.927308 13.353008\n2.788640 2.927308 -13.353008\nSr Y W O\n4 2 4 14\ndirect\n0.770036 0.710642 0.854015 Sr\n0.143373 0.289358 0.059394 Sr\n0.643373 0.583979 0.854015 Sr\n0.270036 0.416021 0.059394 Sr\n0.517696 0.500000 0.017696 Y\n0.017696 0.000000 0.017696 Y\n0.450218 0.928833 0.523125 W\n0.594292 0.071167 0.521385 W\n0.094292 0.572907 0.523125 W\n0.950218 0.427093 0.521385 W\n0.979275 0.545500 0.024775 O\n0.479275 0.454500 0.433775 O\n0.211277 0.197645 0.515368 O\n0.317723 0.802355 0.013631 O\n0.817723 0.804092 0.515368 O\n0.711277 0.195908 0.013631 O\n0.726941 0.691386 0.525545 O\n0.834159 0.308614 0.035555 O\n0.334159 0.298604 0.525545 O\n0.226941 0.701396 0.035555 O\n0.920882 0.386885 0.595779 O\n0.208894 0.613115 0.533997 O\n0.708894 0.174897 0.595779 O\n0.420882 0.825103 0.533997 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"W",
"O"
],
"chemical_system": "O-Sr-W-Y",
"density": 5.665626430134609,
"density_atomic": 0.055044162590811054,
"volume": 436.0135365926433,
"volume_molar": 10.940562044276286,
"formula_full": "Sr4 Y2 W4 O14",
"formula_reduced": "Sr2YW2O7",
"formula_anonymous": "AB2C2D7",
"energy": -198.51239149,
"energy_per_atom": -8.271349645416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.14239149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0188886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.266000Z",
"spacegroup": 46
},
{
"id": "mp-861939",
"created_at": "2022-09-04T14:39:06.453463Z",
"structure_string": "Ac3 Sn1\n1.0\n5.326246 0.000000 0.000000\n0.000000 5.326246 0.000000\n0.000000 0.000000 5.326246\nAc Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
"Sn"
],
"chemical_system": "Ac-Sn",
"density": 8.788564836018956,
"density_atomic": 0.026472583581139443,
"volume": 151.09972125462755,
"volume_molar": 22.748594754803275,
"formula_full": "Ac3 Sn1",
"formula_reduced": "Ac3Sn",
"formula_anonymous": "AB3",
"energy": -17.61798988,
"energy_per_atom": -4.40449747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.61798988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7272064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.999000Z",
"spacegroup": 221
},
{
"id": "mp-28313",
"created_at": "2022-09-04T14:39:06.270575Z",
"structure_string": "Nd4 Cl8\n1.0\n3.601588 0.000000 0.000000\n0.000000 8.762357 0.000000\n0.000000 0.000000 10.089425\nNd Cl\n4 8\ndirect\n0.250000 0.127637 0.178906 Nd\n0.750000 0.872363 0.821094 Nd\n0.250000 0.372363 0.678906 Nd\n0.750000 0.627637 0.321094 Nd\n0.250000 0.450110 0.161677 Cl\n0.750000 0.549890 0.838323 Cl\n0.250000 0.049890 0.661677 Cl\n0.750000 0.950110 0.338323 Cl\n0.250000 0.832982 0.046953 Cl\n0.750000 0.167018 0.953047 Cl\n0.250000 0.667018 0.546953 Cl\n0.750000 0.332982 0.453047 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"Cl"
],
"chemical_system": "Cl-Nd",
"density": 4.488125698282933,
"density_atomic": 0.0376877192160375,
"volume": 318.40610813332427,
"volume_molar": 15.97905335018883,
"formula_full": "Nd4 Cl8",
"formula_reduced": "NdCl2",
"formula_anonymous": "AB2",
"energy": -61.63608056,
"energy_per_atom": -5.136340046666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.72408056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9366578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.935000Z",
"spacegroup": 62
}
]
}