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{
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{
"id": "oqmd-645708",
"created_at": "2022-09-04T15:20:49.661178Z",
"updated_at": "2022-09-04T15:20:49.661199Z",
"structure_string": "Na2 V6 Fe6 O24\n1.0\n6.797309 0.010862 -0.002449\n-1.706091 7.963297 -0.009428\n-2.464541 -3.311120 8.910270\nFe Na O V\n6 2 24 6\ndirect\n0.549551 0.707725 0.018116 Fe\n0.230210 0.228650 0.208339 Fe\n0.122716 0.554275 0.394200 Fe\n0.882071 0.446649 0.604816 Fe\n0.773877 0.769719 0.792936 Fe\n0.460116 0.291895 0.984824 Fe\n0.454775 0.984086 0.458231 Na\n0.983407 0.022189 0.551532 Na\n0.160816 0.266630 0.017444 O\n0.270626 0.732196 0.038975 O\n0.581280 0.545508 0.141418 O\n0.507643 0.217678 0.165173 O\n0.696498 0.950104 0.186634 O\n0.073158 0.669928 0.241320 O\n0.207249 0.014811 0.245565 O\n0.980487 0.276229 0.256308 O\n0.377614 0.468756 0.352768 O\n0.823602 0.517439 0.421620 O\n0.663539 0.802128 0.424876 O\n0.751327 0.196486 0.454153 O\n0.248988 0.813030 0.556559 O\n0.324899 0.189744 0.578164 O\n0.169072 0.472416 0.585296 O\n0.635118 0.517521 0.654269 O\n0.017931 0.715302 0.737363 O\n0.939420 0.337906 0.758219 O\n0.824828 0.996456 0.764323 O\n0.495902 0.777427 0.822567 O\n0.306258 0.056089 0.826733 O\n0.415078 0.436404 0.855965 O\n0.729297 0.271346 0.959219 O\n0.850734 0.751065 0.985130 O\n0.099043 0.786934 0.126317 V\n0.734793 0.167176 0.266698 V\n0.613438 0.586004 0.332858 V\n0.386451 0.406325 0.668071 V\n0.271182 0.835824 0.737962 V\n0.910400 0.222322 0.876086 V\n",
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"formula_full": "Na2 V6 Fe6 O24",
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"formula_anonymous": "AB3C3D12",
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"spacegroup": 1
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{
"id": "oqmd-711622",
"created_at": "2022-09-04T15:20:54.695188Z",
"updated_at": "2022-09-04T15:20:54.695212Z",
"structure_string": "Ga8 O32\n1.0\n6.085458 -0.152353 0.244708\n-0.157778 7.788400 -0.110499\n0.234418 -0.136915 9.345299\nGa O\n8 32\ndirect\n0.484183 0.527241 0.128025 Ga\n0.542688 0.619283 0.461026 Ga\n0.723500 0.237426 0.540100 Ga\n0.264011 0.873384 0.624191 Ga\n0.332208 0.453023 0.704884 Ga\n0.719158 0.858755 0.837774 Ga\n0.783188 0.374599 0.891387 Ga\n0.260908 0.174266 0.989120 Ga\n0.543122 0.760875 0.036527 O\n0.271908 0.390876 0.051142 O\n0.734433 0.416161 0.080543 O\n0.569752 0.033463 0.137227 O\n0.577075 0.876708 0.166379 O\n0.134839 0.881396 0.172765 O\n0.114107 0.054776 0.174525 O\n0.989513 0.801390 0.249574 O\n0.409505 0.624255 0.297632 O\n0.275101 0.231614 0.331545 O\n0.896052 0.388958 0.375239 O\n0.864443 0.552651 0.388772 O\n0.332198 0.136135 0.427353 O\n0.678164 0.017233 0.441785 O\n0.205326 0.974422 0.442279 O\n0.593158 0.882021 0.527936 O\n0.516884 0.396213 0.539703 O\n0.020205 0.228573 0.585273 O\n0.284264 0.645252 0.592695 O\n0.969615 0.940574 0.688697 O\n0.023592 0.131727 0.709556 O\n0.710516 0.660736 0.715966 O\n0.638521 0.208789 0.759532 O\n0.400089 0.232453 0.782499 O\n0.418611 0.913187 0.797342 O\n0.047971 0.467757 0.801546 O\n0.577755 0.547374 0.815851 O\n0.107655 0.647282 0.908881 O\n0.278123 0.945048 0.922048 O\n0.944991 0.171337 0.953379 O\n0.931681 0.703342 0.967321 O\n0.831576 0.019936 0.981605 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ga-O",
"density": 4.017379488043567,
"density_atomic": 0.09046184646081366,
"volume": 442.17536525000327,
"volume_molar": 6.657105725349831,
"formula_full": "Ga8 O32",
"formula_reduced": "GaO4",
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},
{
"id": "oqmd-49135",
"created_at": "2022-09-04T15:21:06.395259Z",
"updated_at": "2022-09-04T15:21:06.395283Z",
"structure_string": "Ce2 P10 O28\n1.0\n9.120585 -0.070160 0.010815\n1.136206 8.667846 0.006072\n-1.541099 -2.238706 6.609599\nCe O P\n2 28 10\ndirect\n0.457072 0.507509 0.542592 Ce\n0.005725 0.000898 0.998926 Ce\n0.752321 0.984815 0.060991 O\n0.248989 0.108172 0.094485 O\n0.152404 0.773738 0.107110 O\n0.974144 0.574743 0.107289 O\n0.733963 0.473291 0.118040 O\n0.501031 0.977244 0.163665 O\n0.972429 0.303949 0.179897 O\n0.702294 0.770072 0.205946 O\n0.480941 0.284889 0.235755 O\n0.514859 0.627403 0.291396 O\n0.226793 0.591932 0.341259 O\n0.038832 0.055538 0.369446 O\n0.738596 0.058306 0.425396 O\n0.926985 0.586831 0.434945 O\n0.304501 0.000204 0.527387 O\n0.720449 0.518562 0.578368 O\n0.241409 0.401246 0.599870 O\n0.584466 0.965683 0.604909 O\n0.567403 0.264993 0.642161 O\n0.091037 0.922209 0.658395 O\n0.979516 0.438120 0.690438 O\n0.432987 0.798925 0.712860 O\n0.140343 0.207950 0.739311 O\n0.904266 0.742595 0.788110 O\n0.814129 0.132585 0.795023 O\n0.444072 0.106103 0.884089 O\n0.515468 0.586694 0.917222 O\n0.211782 0.471421 0.967144 O\n0.408639 0.132115 0.106288 P\n0.596429 0.612295 0.126813 P\n0.151324 0.619424 0.149292 P\n0.678224 0.949865 0.204578 P\n0.906689 0.470250 0.208276 P\n0.127676 0.032594 0.557728 P\n0.871688 0.583374 0.633166 P\n0.677830 0.125519 0.637840 P\n0.439211 0.956115 0.683308 P\n0.149877 0.385026 0.737780 P\n",
"nsites": 40,
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"elements": [
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"P"
],
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"density": 3.29366530345705,
"density_atomic": 0.07643860375311083,
"volume": 523.295796050855,
"volume_molar": 7.8784023573362525,
"formula_full": "Ce2 P10 O28",
"formula_reduced": "CeP5O14",
"formula_anonymous": "AB5C14",
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"spacegroup": 1
},
{
"id": "oqmd-824447",
"created_at": "2022-09-04T15:22:18.038222Z",
"updated_at": "2022-09-04T15:22:18.038247Z",
"structure_string": "Li6 Os4 O11\n1.0\n-5.144738 -8.485710 -0.190897\n-2.560127 4.235301 -0.085834\n1.569738 -0.003163 -4.781894\nLi O Os\n6 11 4\ndirect\n0.668218 0.670992 0.499096 Li\n0.833958 0.332214 0.503323 Li\n0.343185 0.335145 0.508686 Li\n0.165037 0.683575 0.512454 Li\n0.248766 0.495938 0.985606 Li\n0.750709 0.501675 0.997864 Li\n0.452345 0.547026 0.214153 O\n0.776034 0.921400 0.214375 O\n0.967211 0.542875 0.224475 O\n0.271977 0.919310 0.225294 O\n0.628558 0.257682 0.257422 O\n0.368773 0.738857 0.736096 O\n0.870273 0.740115 0.743260 O\n0.710998 0.081658 0.768782 O\n0.040000 0.422447 0.771919 O\n0.222747 0.082957 0.782719 O\n0.543666 0.450342 0.784183 O\n0.936014 0.143694 0.000250 Os\n0.426414 0.144130 0.002409 Os\n0.072723 0.867042 0.012645 Os\n0.572956 0.862049 0.993918 Os\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Li-O-Os",
"density": 7.719715408927186,
"density_atomic": 0.09976639839657044,
"volume": 210.49171201435186,
"volume_molar": 6.036241516970524,
"formula_full": "Li6 Os4 O11",
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"formula_anonymous": "A4B6C11",
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"spacegroup": 1
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{
"id": "oqmd-824437",
"created_at": "2022-09-04T15:22:17.746526Z",
"updated_at": "2022-09-04T15:22:17.746548Z",
"structure_string": "Li6 Hf4 O11\n1.0\n-5.502725 -8.901039 0.142426\n-2.869072 4.519865 -0.013957\n1.958402 0.021951 -4.959317\nHf Li O\n4 6 11\ndirect\n0.411456 0.183987 0.000428 Hf\n0.579159 0.828455 0.024770 Hf\n0.082786 0.754508 0.942420 Hf\n0.891607 0.142260 0.972923 Hf\n0.212971 0.776493 0.477375 Li\n0.814968 0.321074 0.480857 Li\n0.363816 0.412318 0.499605 Li\n0.990412 0.979525 0.521070 Li\n0.512780 0.024213 0.529959 Li\n0.647275 0.596644 0.530787 Li\n0.002367 0.567290 0.223758 O\n0.802402 0.966433 0.236777 O\n0.285846 0.002977 0.244578 O\n0.475900 0.592803 0.251098 O\n0.599175 0.205704 0.265361 O\n0.013932 0.355297 0.732418 O\n0.196010 0.032678 0.749636 O\n0.395510 0.806977 0.753357 O\n0.693878 0.031893 0.757242 O\n0.521657 0.422923 0.774525 O\n0.900831 0.785019 0.776491 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Hf-Li-O",
"density": 6.213487908543101,
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"formula_full": "Li6 Hf4 O11",
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{
"id": "oqmd-824434",
"created_at": "2022-09-04T15:22:17.762601Z",
"updated_at": "2022-09-04T15:22:17.762628Z",
"structure_string": "Li6 Ge4 O11\n1.0\n-4.956638 -8.776742 -0.097123\n-2.465343 4.380126 0.025619\n1.657486 -0.037172 -4.717135\nGe Li O\n4 6 11\ndirect\n0.924194 0.173981 0.000987 Ge\n0.080094 0.840004 0.008932 Ge\n0.597225 0.870363 0.967801 Ge\n0.406010 0.114296 0.990656 Ge\n0.727054 0.703268 0.484269 Li\n0.159345 0.646930 0.493814 Li\n0.836602 0.344169 0.503665 Li\n0.298442 0.303040 0.528019 Li\n0.225816 0.462889 0.959818 Li\n0.750835 0.512597 0.997034 Li\n0.605475 0.212353 0.213978 O\n0.778919 0.941432 0.214494 O\n0.114725 0.235249 0.222305 O\n0.963862 0.567585 0.224017 O\n0.290895 0.967872 0.244295 O\n0.719116 0.057609 0.745752 O\n0.037301 0.443134 0.780361 O\n0.386800 0.754047 0.783266 O\n0.891928 0.782410 0.787573 O\n0.218895 0.065121 0.790159 O\n0.522147 0.440263 0.833946 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 4.120553001682494,
"density_atomic": 0.10253958467261184,
"volume": 204.79895707641836,
"volume_molar": 5.87299117626376,
"formula_full": "Li6 Ge4 O11",
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"spacegroup": 1
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{
"id": "oqmd-824436",
"created_at": "2022-09-04T15:22:17.770592Z",
"updated_at": "2022-09-04T15:22:17.770621Z",
"structure_string": "Li6 Hf4 O11\n1.0\n-5.754175 -9.566252 -0.059601\n-2.641827 4.648432 0.161573\n1.992572 -0.053398 -4.910333\nHf Li O\n4 6 11\ndirect\n0.923606 0.158159 0.000341 Hf\n0.086235 0.831211 0.015847 Hf\n0.604596 0.888320 0.953189 Hf\n0.396434 0.112378 0.972494 Hf\n0.736669 0.683517 0.428806 Li\n0.482496 0.096191 0.504126 Li\n0.133139 0.591351 0.514912 Li\n0.025347 0.987945 0.527981 Li\n0.829328 0.318205 0.531892 Li\n0.296017 0.323025 0.555524 Li\n0.781042 0.957930 0.211816 O\n0.590623 0.202216 0.238047 O\n0.984735 0.585306 0.242313 O\n0.303206 0.024623 0.261041 O\n0.096054 0.201670 0.269821 O\n0.396785 0.788199 0.712869 O\n0.717487 0.023464 0.716859 O\n0.905306 0.775938 0.743311 O\n0.202538 0.026050 0.761724 O\n0.026003 0.402997 0.768089 O\n0.500671 0.435463 0.824290 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.11805737191081,
"density_atomic": 0.08305285043837887,
"volume": 252.851044716171,
"volume_molar": 7.250974202827791,
"formula_full": "Li6 Hf4 O11",
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"formula_anonymous": "A4B6C11",
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"spacegroup": 1
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{
"id": "oqmd-825095",
"created_at": "2022-09-04T15:22:17.651975Z",
"updated_at": "2022-09-04T15:22:17.652002Z",
"structure_string": "Sn4 O11\n1.0\n-5.324218 -9.660348 0.207702\n-2.531583 4.837836 1.127986\n2.711962 -0.463110 -4.191600\nO Sn\n11 4\ndirect\n0.776458 0.892376 0.160616 O\n0.287238 0.033059 0.273588 O\n0.610581 0.392274 0.291590 O\n0.067357 0.567320 0.313515 O\n0.544425 0.828638 0.433536 O\n0.941139 0.116457 0.518952 O\n0.448340 0.298518 0.665010 O\n0.323884 0.629097 0.684367 O\n0.915605 0.679736 0.814495 O\n0.706839 0.097257 0.831166 O\n0.223192 0.258878 0.915814 O\n0.590662 0.945989 0.105123 Sn\n0.098592 0.006856 0.370995 Sn\n0.859302 0.968852 0.815560 Sn\n0.335967 0.066028 0.900141 Sn\n",
"nsites": 15,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Sn",
"density": 6.152377409535158,
"density_atomic": 0.08539162890611195,
"volume": 175.6612468008134,
"volume_molar": 7.052378362077319,
"formula_full": "Sn4 O11",
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"formula_anonymous": "A4B11",
"formation_energy": -1.22967803213807,
"spacegroup": 1
},
{
"id": "oqmd-824441",
"created_at": "2022-09-04T15:22:17.697303Z",
"updated_at": "2022-09-04T15:22:17.697326Z",
"structure_string": "Li6 Mn4 O11\n1.0\n-4.901726 -8.613624 -0.113434\n-2.457004 4.310171 -0.048629\n1.565253 -0.005540 -4.679051\nLi Mn O\n6 4 11\ndirect\n0.745718 0.500640 0.000339 Li\n0.822237 0.338986 0.487936 Li\n0.666293 0.647237 0.495606 Li\n0.183117 0.714167 0.515130 Li\n0.354939 0.360646 0.519372 Li\n0.258857 0.510848 0.986355 Li\n0.419691 0.169427 0.005335 Mn\n0.576671 0.834040 0.006353 Mn\n0.080537 0.799693 0.979204 Mn\n0.899394 0.144356 0.980487 Mn\n0.968005 0.546596 0.220165 O\n0.781375 0.928436 0.222985 O\n0.610248 0.225254 0.224544 O\n0.274769 0.922646 0.225880 O\n0.457458 0.560607 0.228569 O\n0.713253 0.069071 0.767823 O\n0.040652 0.417942 0.770905 O\n0.387436 0.780645 0.776944 O\n0.538897 0.442040 0.785318 O\n0.215557 0.084935 0.787040 O\n0.892296 0.776588 0.790128 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.6442405016336332,
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"volume": 199.3023801986483,
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"formula_full": "Li6 Mn4 O11",
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"formula_anonymous": "A4B6C11",
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"spacegroup": 1
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{
"id": "oqmd-824442",
"created_at": "2022-09-04T15:22:17.720993Z",
"updated_at": "2022-09-04T15:22:17.721023Z",
"structure_string": "Li6 Mo4 O11\n1.0\n-5.122416 -8.555967 -0.056094\n-2.559263 4.277114 -0.054207\n1.652993 0.015315 -4.887755\nLi Mo O\n6 4 11\ndirect\n0.988838 0.971045 0.483722 Li\n0.677580 0.665711 0.489146 Li\n0.493748 0.988647 0.490256 Li\n0.834329 0.342060 0.498193 Li\n0.328192 0.344787 0.515306 Li\n0.161151 0.651947 0.538053 Li\n0.580583 0.870072 0.000896 Mo\n0.071467 0.859340 0.005589 Mo\n0.942912 0.152857 0.009260 Mo\n0.421723 0.150021 0.987810 Mo\n0.473940 0.596188 0.220121 O\n0.793899 0.951256 0.229014 O\n0.296973 0.984146 0.233145 O\n0.988703 0.581555 0.245797 O\n0.618206 0.242335 0.267642 O\n0.374150 0.760327 0.728915 O\n0.878685 0.745887 0.731262 O\n0.692723 0.031553 0.756196 O\n0.026829 0.391437 0.757862 O\n0.207903 0.061382 0.764701 O\n0.525566 0.413650 0.771679 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 4.638941560743417,
"density_atomic": 0.09754973822440931,
"volume": 215.27479603984514,
"volume_molar": 6.173405351582086,
"formula_full": "Li6 Mo4 O11",
"formula_reduced": "Li6Mo4O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -2.07125735022221,
"spacegroup": 1
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{
"id": "oqmd-824446",
"created_at": "2022-09-04T15:22:17.770064Z",
"updated_at": "2022-09-04T15:22:17.770086Z",
"structure_string": "Li6 Ni4 O11\n1.0\n-4.825364 -8.295021 -0.038330\n-2.397254 4.138568 0.002793\n1.616822 -0.009062 -4.637429\nLi Ni O\n6 4 11\ndirect\n0.755113 0.495182 0.002598 Li\n0.166391 0.653576 0.495190 Li\n0.006984 0.997347 0.502125 Li\n0.695844 0.658094 0.506950 Li\n0.499773 0.045601 0.520504 Li\n0.238102 0.484604 0.980713 Li\n0.916532 0.170265 0.002988 Ni\n0.081842 0.832632 0.003247 Ni\n0.407313 0.145598 0.990832 Ni\n0.587938 0.850320 0.991581 Ni\n0.286608 0.922330 0.216987 O\n0.779017 0.921886 0.217591 O\n0.106609 0.221833 0.221828 O\n0.598334 0.208903 0.223337 O\n0.965669 0.580047 0.224617 O\n0.711672 0.061312 0.760180 O\n0.392029 0.765053 0.768958 O\n0.032330 0.424527 0.781493 O\n0.211971 0.070187 0.783922 O\n0.894201 0.790829 0.785809 O\n0.536455 0.437487 0.794235 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.059831106816119,
"density_atomic": 0.11348620890778285,
"volume": 185.04451071287681,
"volume_molar": 5.306495668467962,
"formula_full": "Li6 Ni4 O11",
"formula_reduced": "Li6Ni4O11",
"formula_anonymous": "A4B6C11",
"formation_energy": -1.26547920859129,
"spacegroup": 1
},
{
"id": "oqmd-824567",
"created_at": "2022-09-04T15:22:17.787539Z",
"updated_at": "2022-09-04T15:22:17.787561Z",
"structure_string": "Fe1 Sn1 Cl4\n1.0\n3.692371 -0.001122 -0.003656\n-0.021798 3.843521 -0.001271\n-1.703509 -1.938080 11.859563\nCl Fe Sn\n4 1 1\ndirect\n0.369129 0.834120 0.142142 Cl\n0.037567 0.447338 0.393952 Cl\n0.167446 0.590413 0.672050 Cl\n0.765703 0.222696 0.920668 Cl\n0.319207 0.280305 0.035379 Fe\n0.611236 0.823893 0.532812 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cl",
"Fe",
"Sn"
],
"chemical_system": "Cl-Fe-Sn",
"density": 3.1219316929349143,
"density_atomic": 0.035656143854048514,
"volume": 168.2739452858344,
"volume_molar": 16.889489745863884,
"formula_full": "Fe1 Sn1 Cl4",
"formula_reduced": "FeSnCl4",
"formula_anonymous": "ABC4",
"formation_energy": -1.04600474655462,
"spacegroup": 1
}
]
}