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{
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"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=spacegroup&page=77",
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"results": [
{
"id": "oqmd-827510",
"created_at": "2022-09-04T15:22:45.575190Z",
"updated_at": "2022-09-04T15:22:45.575217Z",
"structure_string": "Ta1 Hg4 P3\n1.0\n3.354062 -0.000020 0.000190\n0.001428 4.656840 -0.000914\n-0.255399 -0.284560 12.287845\nHg P Ta\n4 3 1\ndirect\n0.134550 0.444776 0.336083 Hg\n0.101135 0.350785 0.570030 Hg\n0.613188 0.869479 0.695858 Hg\n0.101150 0.411208 0.854901 Hg\n0.619071 0.263000 0.100421 P\n0.628684 0.935760 0.229878 P\n0.608847 0.919599 0.972605 P\n0.119154 0.682263 0.100678 Ta\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Hg",
"P",
"Ta"
],
"chemical_system": "Hg-P-Ta",
"density": 9.31144729364708,
"density_atomic": 0.041682458028491694,
"volume": 191.9272609722696,
"volume_molar": 14.447662265703276,
"formula_full": "Ta1 Hg4 P3",
"formula_reduced": "TaHg4P3",
"formula_anonymous": "AB3C4",
"formation_energy": -0.110575629593111,
"spacegroup": 1
},
{
"id": "oqmd-827509",
"created_at": "2022-09-04T15:22:45.584265Z",
"updated_at": "2022-09-04T15:22:45.584291Z",
"structure_string": "Ta1 Hg4 P3\n1.0\n3.407308 -0.000138 -0.000159\n1.607606 7.073364 0.000345\n0.375675 3.038864 9.238500\nHg P Ta\n4 3 1\ndirect\n0.172250 0.146465 0.413767 Hg\n0.936162 0.677962 0.554153 Hg\n0.525955 0.174887 0.672896 Hg\n0.438022 0.441081 0.909907 Hg\n0.100165 0.070345 0.154466 P\n0.247336 0.758882 0.156111 P\n0.248751 0.806434 0.919838 P\n0.639550 0.027220 0.978604 Ta\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Hg",
"P",
"Ta"
],
"chemical_system": "Hg-P-Ta",
"density": 8.026360316005242,
"density_atomic": 0.035929798713643483,
"volume": 222.65641017805623,
"volume_molar": 16.76085304010689,
"formula_full": "Ta1 Hg4 P3",
"formula_reduced": "TaHg4P3",
"formula_anonymous": "AB3C4",
"formation_energy": -0.096000263343111,
"spacegroup": 1
},
{
"id": "oqmd-827572",
"created_at": "2022-09-04T15:22:45.590695Z",
"updated_at": "2022-09-04T15:22:45.590723Z",
"structure_string": "Cd4 N3 O1\n1.0\n3.640777 -0.001701 -0.006941\n0.101132 6.430206 -0.001631\n0.364645 2.713890 7.485542\nCd N O\n4 3 1\ndirect\n0.057308 0.250711 0.178035 Cd\n0.537914 0.280889 0.527080 Cd\n0.071924 0.789692 0.544883 Cd\n0.586257 0.417805 0.897466 Cd\n0.369296 0.855532 0.100134 N\n0.049660 0.142567 0.464185 N\n0.381583 0.804708 0.977837 N\n0.568423 0.578584 0.608612 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cd",
"N",
"O"
],
"chemical_system": "Cd-N-O",
"density": 4.8095460171232425,
"density_atomic": 0.04564245901755441,
"volume": 175.27539427538608,
"volume_molar": 13.194163701135913,
"formula_full": "Cd4 N3 O1",
"formula_reduced": "Cd4N3O",
"formula_anonymous": "AB3C4",
"formation_energy": -0.0845860952386586,
"spacegroup": 1
},
{
"id": "oqmd-825259",
"created_at": "2022-09-04T15:22:44.709929Z",
"updated_at": "2022-09-04T15:22:44.709960Z",
"structure_string": "Li6 Rh4 O11\n1.0\n-5.165410 -8.720792 -0.077060\n-2.620376 4.382401 0.031002\n1.757884 -0.047268 -4.646928\nLi O Rh\n6 11 4\ndirect\n0.973779 0.922928 0.452560 Li\n0.678590 0.657667 0.496900 Li\n0.342515 0.336792 0.498249 Li\n0.170614 0.722653 0.516060 Li\n0.514029 0.030043 0.523705 Li\n0.839279 0.366142 0.526250 Li\n0.449590 0.585114 0.239148 O\n0.295673 0.918619 0.239770 O\n0.611068 0.226142 0.243449 O\n0.793580 0.943060 0.245100 O\n0.968138 0.544569 0.249775 O\n0.037886 0.381831 0.737106 O\n0.704829 0.047865 0.755245 O\n0.377717 0.755682 0.760332 O\n0.886961 0.786288 0.761158 O\n0.220835 0.123721 0.761769 O\n0.535345 0.425229 0.769577 O\n0.415038 0.171800 0.002508 Rh\n0.590579 0.841486 0.005474 Rh\n0.922195 0.168910 0.989226 Rh\n0.231940 0.499630 0.993552 Rh\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Li",
"O",
"Rh"
],
"chemical_system": "Li-O-Rh",
"density": 4.9408669677040224,
"density_atomic": 0.099298403444235,
"volume": 211.48376279577738,
"volume_molar": 6.064690419098203,
"formula_full": "Li6 Rh4 O11",
"formula_reduced": "Li6Rh4O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -1.35570650688887,
"spacegroup": 1
},
{
"id": "oqmd-825256",
"created_at": "2022-09-04T15:22:44.737266Z",
"updated_at": "2022-09-04T15:22:44.737283Z",
"structure_string": "Li6 Hf4 O11\n1.0\n-5.772765 -9.908556 -0.394213\n-2.457891 4.703037 0.387044\n1.984953 -0.219135 -4.902439\nHf Li O\n4 6 11\ndirect\n0.911164 0.154824 0.002250 Hf\n0.266124 0.581681 0.968113 Hf\n0.598323 0.858341 0.981458 Hf\n0.098850 0.886416 0.998226 Hf\n0.626354 0.500879 0.270491 Li\n0.160494 0.710042 0.471473 Li\n0.977638 0.950344 0.480701 Li\n0.774567 0.295450 0.552374 Li\n0.348708 0.287147 0.591431 Li\n0.491240 0.073265 0.597738 Li\n0.134703 0.320138 0.206625 O\n0.987368 0.625673 0.212684 O\n0.799282 0.977813 0.237282 O\n0.283925 0.959192 0.246723 O\n0.578719 0.101763 0.309374 O\n0.399941 0.721965 0.737633 O\n0.079321 0.466318 0.747201 O\n0.725284 0.025083 0.751275 O\n0.908492 0.774841 0.754850 O\n0.206610 0.120268 0.764405 O\n0.514774 0.410337 0.900492 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Hf",
"Li",
"O"
],
"chemical_system": "Hf-Li-O",
"density": 6.241268847483676,
"density_atomic": 0.0847254506823758,
"volume": 247.85940742559336,
"volume_molar": 7.107829715271964,
"formula_full": "Li6 Hf4 O11",
"formula_reduced": "Li6Hf4O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -2.95359733355554,
"spacegroup": 1
},
{
"id": "oqmd-825135",
"created_at": "2022-09-04T15:22:45.756594Z",
"updated_at": "2022-09-04T15:22:45.756621Z",
"structure_string": "K6 Si3 S1\n1.0\n4.347767 0.001997 0.004285\n1.725185 7.181765 -0.005781\n0.252948 0.667239 12.897287\nK S Si\n6 1 3\ndirect\n0.555029 0.304858 0.072061 K\n0.779393 0.754878 0.223314 K\n0.119687 0.153352 0.322079 K\n0.223829 0.879990 0.574972 K\n0.095263 0.387563 0.709042 K\n0.739692 0.877295 0.938441 K\n0.181590 0.999167 0.097306 S\n0.362443 0.510727 0.388358 Si\n0.826055 0.568121 0.477773 Si\n0.637585 0.294836 0.513635 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"S",
"Si"
],
"chemical_system": "K-S-Si",
"density": 1.4470500308820378,
"density_atomic": 0.02483345214515881,
"volume": 402.68263717613917,
"volume_molar": 24.250115226827194,
"formula_full": "K6 Si3 S1",
"formula_reduced": "K6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.237451319901335,
"spacegroup": 1
},
{
"id": "oqmd-827555",
"created_at": "2022-09-04T15:22:45.821052Z",
"updated_at": "2022-09-04T15:22:45.821092Z",
"structure_string": "P1 Au1 O4\n1.0\n4.635998 -0.074033 0.046638\n-1.655251 3.794093 -0.060263\n0.737027 -1.780640 4.280689\nAu O P\n1 4 1\ndirect\n0.030803 0.698612 0.009221 Au\n0.604392 0.559114 0.217611 O\n0.242567 0.053104 0.431829 O\n0.817602 0.402418 0.586520 O\n0.452179 0.771762 0.790964 O\n0.527592 0.446493 0.506428 P\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Au",
"O",
"P"
],
"chemical_system": "Au-O-P",
"density": 6.526040395222073,
"density_atomic": 0.08077210195557942,
"volume": 74.2830736694174,
"volume_molar": 7.455718762044688,
"formula_full": "P1 Au1 O4",
"formula_reduced": "PAuO4",
"formula_anonymous": "ABC4",
"formation_energy": -1.52973357374583,
"spacegroup": 1
},
{
"id": "oqmd-825136",
"created_at": "2022-09-04T15:22:46.041628Z",
"updated_at": "2022-09-04T15:22:46.041654Z",
"structure_string": "K6 Si3 S1\n1.0\n4.612984 0.003522 0.005503\n1.533147 9.573932 0.004260\n1.995691 3.446220 9.289356\nK S Si\n6 1 3\ndirect\n0.884843 0.733352 0.090784 K\n0.214162 0.936412 0.268713 K\n0.481365 0.378660 0.374753 K\n0.939038 0.045313 0.720128 K\n0.528487 0.695176 0.785723 K\n0.294934 0.285228 0.872337 K\n0.381440 0.936048 0.939271 S\n0.686164 0.653144 0.451344 Si\n0.128218 0.637761 0.578230 Si\n0.893018 0.429693 0.601736 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"S",
"Si"
],
"chemical_system": "K-S-Si",
"density": 1.4209993793754394,
"density_atomic": 0.024386385634856473,
"volume": 410.0648677394236,
"volume_molar": 24.69468354257592,
"formula_full": "K6 Si3 S1",
"formula_reduced": "K6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.246313013901336,
"spacegroup": 1
},
{
"id": "oqmd-825262",
"created_at": "2022-09-04T15:22:45.772772Z",
"updated_at": "2022-09-04T15:22:45.772807Z",
"structure_string": "Li6 Mn4 O11\n1.0\n-4.845300 -8.498311 0.191182\n-2.504017 4.297195 -0.095277\n1.672539 0.086764 -4.749933\nLi Mn O\n6 4 11\ndirect\n0.753992 0.537657 0.024513 Li\n0.835065 0.340784 0.476443 Li\n0.719428 0.730402 0.485784 Li\n0.149114 0.623883 0.501248 Li\n0.299931 0.296046 0.533583 Li\n0.228725 0.467979 0.966662 Li\n0.076813 0.831394 0.004565 Mn\n0.514006 0.032126 0.537799 Mn\n0.417651 0.120478 0.997085 Mn\n0.908986 0.163177 0.998081 Mn\n0.789094 0.945390 0.211857 O\n0.958565 0.562966 0.215781 O\n0.115069 0.226704 0.220279 O\n0.304133 0.914040 0.249289 O\n0.611981 0.280113 0.291672 O\n0.706307 0.061506 0.704067 O\n0.380906 0.755337 0.735056 O\n0.529181 0.372228 0.770587 O\n0.034271 0.447510 0.781151 O\n0.887606 0.784237 0.785124 O\n0.221548 0.079879 0.804164 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.633780936883164,
"density_atomic": 0.10506511037775947,
"volume": 199.8760570896935,
"volume_molar": 5.731817858799668,
"formula_full": "Li6 Mn4 O11",
"formula_reduced": "Li6Mn4O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -1.88821134969113,
"spacegroup": 1
},
{
"id": "oqmd-825019",
"created_at": "2022-09-04T15:22:45.777345Z",
"updated_at": "2022-09-04T15:22:45.777370Z",
"structure_string": "Pt4 O12\n1.0\n-2.523107 -4.434952 0.247313\n-2.624634 4.496327 -0.482406\n3.083328 0.659343 -8.018821\nO Pt\n12 4\ndirect\n0.933352 0.604401 0.093548 O\n0.512580 0.886475 0.095912 O\n0.254360 0.234196 0.143541 O\n0.419981 0.989556 0.383222 O\n0.043479 0.403208 0.383292 O\n0.800080 0.780636 0.385873 O\n0.903458 0.491923 0.657410 O\n0.620385 0.812688 0.666312 O\n0.300917 0.177553 0.672241 O\n0.084436 0.559055 0.826650 O\n0.736384 0.924736 0.837864 O\n0.396072 0.226408 0.846044 O\n0.310006 0.602514 0.226534 Pt\n0.179920 0.773780 0.535424 Pt\n0.865068 0.117851 0.535608 Pt\n0.134083 0.910480 0.960525 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
"O",
"Pt"
],
"chemical_system": "O-Pt",
"density": 8.66899692407772,
"density_atomic": 0.08590661059155186,
"volume": 186.24876350986494,
"volume_molar": 7.010101688952239,
"formula_full": "Pt4 O12",
"formula_reduced": "PtO3",
"formula_anonymous": "AB3",
"formation_energy": -0.352405458784066,
"spacegroup": 1
},
{
"id": "oqmd-825134",
"created_at": "2022-09-04T15:22:45.752713Z",
"updated_at": "2022-09-04T15:22:45.752732Z",
"structure_string": "K6 Si3 S1\n1.0\n4.429973 -0.001213 -0.004836\n0.106437 9.464304 -0.000092\n1.559230 2.841542 9.228051\nK S Si\n6 1 3\ndirect\n0.069613 0.915434 0.124523 K\n0.609201 0.507407 0.125562 K\n0.967901 0.184869 0.316918 K\n0.359194 0.734591 0.559008 K\n0.693002 0.089399 0.751970 K\n0.157143 0.353001 0.871681 K\n0.579605 0.162949 0.075475 S\n0.067313 0.561928 0.356211 Si\n0.294902 0.360323 0.508412 Si\n0.770455 0.447078 0.579454 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"S",
"Si"
],
"chemical_system": "K-S-Si",
"density": 1.5057941618546824,
"density_atomic": 0.025841585612685777,
"volume": 386.97315829919296,
"volume_molar": 23.304068296195023,
"formula_full": "K6 Si3 S1",
"formula_reduced": "K6Si3S",
"formula_anonymous": "AB3C6",
"formation_energy": -0.240854658901335,
"spacegroup": 1
},
{
"id": "oqmd-827443",
"created_at": "2022-09-04T15:22:45.797843Z",
"updated_at": "2022-09-04T15:22:45.797870Z",
"structure_string": "Ba5 C4 Se1\n1.0\n4.399786 0.000351 -0.001188\n0.499431 8.179726 -0.000963\n0.398203 1.183643 9.444440\nBa C Se\n5 4 1\ndirect\n0.817991 0.199291 0.104802 Ba\n0.879927 0.618382 0.292214 Ba\n0.844673 0.999477 0.534328 Ba\n0.241898 0.372451 0.732814 Ba\n0.432389 0.819918 0.924269 Ba\n0.267496 0.449997 0.024140 C\n0.408188 0.500885 0.122878 C\n0.731279 0.147807 0.803232 C\n0.944879 0.037593 0.841629 C\n0.352388 0.927967 0.266758 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"C",
"Se"
],
"chemical_system": "Ba-C-Se",
"density": 3.974892187845583,
"density_atomic": 0.02942016738812123,
"volume": 339.902892736009,
"volume_molar": 20.46943064787428,
"formula_full": "Ba5 C4 Se1",
"formula_reduced": "Ba5C4Se",
"formula_anonymous": "AB4C5",
"formation_energy": -0.281489743,
"spacegroup": 1
}
]
}