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{
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"results": [
{
"id": "oqmd-1558123",
"created_at": "2022-09-04T15:55:42.206335Z",
"updated_at": "2022-09-04T15:55:42.206359Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.579244 -1.962250 0.000000\n7.579244 1.962250 0.000000\n-0.496209 0.000000 9.451923\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.385596 0.385596 0.044529 Dy\n0.614404 0.614404 0.955471 Dy\n0.784941 0.784941 0.313975 Ho\n0.215059 0.215059 0.686025 Ho\n0.887782 0.887782 0.170764 N\n0.112218 0.112218 0.829236 N\n0.027334 0.027334 0.277273 Nd\n0.972666 0.972666 0.722727 Nd\n0.527793 0.527793 0.144486 O\n0.472207 0.472207 0.855514 O\n0.204837 0.204837 0.158746 S\n0.795163 0.795163 0.841254 S\n0.376756 0.376756 0.495519 Se\n0.623244 0.623244 0.504481 Se\n",
"nsites": 14,
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"elements": [
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"Ho",
"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Dy-Ho-N-Nd-O-S-Se",
"density": 7.2376737151905095,
"density_atomic": 0.04979636466208123,
"volume": 281.145021228039,
"volume_molar": 12.09353494148885,
"formula_full": "Nd2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdDyHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4537783678908016,
"spacegroup": 12
},
{
"id": "oqmd-1557696",
"created_at": "2022-09-04T15:55:37.871019Z",
"updated_at": "2022-09-04T15:55:37.871044Z",
"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.556201 -1.935614 0.000000\n7.556201 1.935614 0.000000\n-1.481505 0.000000 9.559146\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.050045 0.050045 0.255306 Dy\n0.949955 0.949955 0.744694 Dy\n0.389616 0.389616 0.052523 Er\n0.610384 0.610384 0.947477 Er\n0.800950 0.800950 0.319114 Gd\n0.199050 0.199050 0.680886 Gd\n0.903473 0.903473 0.182703 N\n0.096527 0.096527 0.817297 N\n0.539441 0.539441 0.135706 O\n0.460559 0.460559 0.864294 O\n0.214365 0.214365 0.145813 S\n0.785635 0.785635 0.854187 S\n0.628117 0.628117 0.471979 Se\n0.371883 0.371883 0.528021 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Dy",
"Er",
"Gd",
"N",
"O",
"S",
"Se"
],
"chemical_system": "Dy-Er-Gd-N-O-S-Se",
"density": 7.459249265494441,
"density_atomic": 0.05006759017358991,
"volume": 279.622006001496,
"volume_molar": 12.028021998104098,
"formula_full": "Gd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.480061545628897,
"spacegroup": 12
},
{
"id": "oqmd-1558168",
"created_at": "2022-09-04T15:55:41.814057Z",
"updated_at": "2022-09-04T15:55:41.814077Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.792035 -1.958700 0.000000\n7.792035 1.958700 0.000000\n-1.164773 0.000000 9.499708\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.606436 0.606436 0.443439 Ho\n0.393564 0.393564 0.556561 Ho\n0.098630 0.098630 0.312059 N\n0.901370 0.901370 0.687941 N\n0.953200 0.953200 0.226800 Nd\n0.046800 0.046800 0.773200 Nd\n0.464158 0.464158 0.361544 O\n0.535842 0.535842 0.638456 O\n0.366615 0.366615 0.018430 S\n0.633385 0.633385 0.981570 S\n0.786586 0.786586 0.351056 Se\n0.213414 0.213414 0.648944 Se\n0.197951 0.197951 0.172081 Tb\n0.802049 0.802049 0.827919 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Ho",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Ho-N-Nd-O-S-Se-Tb",
"density": 6.976364052228848,
"density_atomic": 0.048280189476243844,
"volume": 289.97400697627063,
"volume_molar": 12.473316333945169,
"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3290305118908026,
"spacegroup": 12
},
{
"id": "oqmd-1558176",
"created_at": "2022-09-04T15:55:41.950101Z",
"updated_at": "2022-09-04T15:55:41.950125Z",
"structure_string": "Nd2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.682999 -1.959389 0.000000\n7.682999 1.959389 0.000000\n-1.562203 0.000000 9.724921\nGd Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.198431 0.198431 0.173199 Gd\n0.801569 0.801569 0.826801 Gd\n0.952469 0.952469 0.242109 Ho\n0.047531 0.047531 0.757891 Ho\n0.097264 0.097264 0.306184 N\n0.902736 0.902736 0.693816 N\n0.614677 0.614677 0.448254 Nd\n0.385323 0.385323 0.551746 Nd\n0.461886 0.461886 0.356975 O\n0.538114 0.538114 0.643025 O\n0.786973 0.786973 0.340713 S\n0.213027 0.213027 0.659287 S\n0.371877 0.371877 0.030632 Se\n0.628123 0.628123 0.969368 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Gd",
"Ho",
"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Gd-Ho-N-Nd-O-S-Se",
"density": 6.890084603964946,
"density_atomic": 0.0478145987611814,
"volume": 292.797604972605,
"volume_molar": 12.594774223827878,
"formula_full": "Nd2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4330188108669923,
"spacegroup": 12
},
{
"id": "oqmd-1558195",
"created_at": "2022-09-04T15:55:41.991400Z",
"updated_at": "2022-09-04T15:55:41.991430Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.839037 -1.965990 0.000000\n7.839037 1.965990 0.000000\n-1.230963 0.000000 9.555580\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.608177 0.608177 0.444032 Gd\n0.391823 0.391823 0.555968 Gd\n0.098627 0.098627 0.308250 N\n0.901373 0.901373 0.691750 N\n0.953258 0.953258 0.226448 Nd\n0.046742 0.046742 0.773552 Nd\n0.464211 0.464211 0.359467 O\n0.535789 0.535789 0.640533 O\n0.366365 0.366365 0.019238 S\n0.633635 0.633635 0.980762 S\n0.786514 0.786514 0.347234 Se\n0.213486 0.213486 0.652766 Se\n0.197131 0.197131 0.169635 Tb\n0.802869 0.802869 0.830365 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Gd",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Gd-N-Nd-O-S-Se-Tb",
"density": 6.781822766376918,
"density_atomic": 0.04753319079270342,
"volume": 294.5310375029372,
"volume_molar": 12.669338328796618,
"formula_full": "Tb2 Nd2 Gd2 Se2 S2 N2 O2",
"formula_reduced": "TbNdGdSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.321683866771756,
"spacegroup": 12
},
{
"id": "oqmd-1558104",
"created_at": "2022-09-04T15:55:42.016277Z",
"updated_at": "2022-09-04T15:55:42.016305Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.681632 -1.960831 0.000000\n7.681632 1.960831 0.000000\n-1.505976 0.000000 9.701342\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.046963 0.046963 0.260475 Dy\n0.953037 0.953037 0.739525 Dy\n0.901774 0.901774 0.193494 N\n0.098226 0.098226 0.806506 N\n0.385286 0.385286 0.051631 Nd\n0.614714 0.614714 0.948369 Nd\n0.537803 0.537803 0.143937 O\n0.462197 0.462197 0.856063 O\n0.212837 0.212837 0.159708 S\n0.787163 0.787163 0.840292 S\n0.629187 0.629187 0.472640 Se\n0.370813 0.370813 0.527360 Se\n0.800489 0.800489 0.325286 Tb\n0.199511 0.199511 0.674714 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Dy",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Dy-N-Nd-O-S-Se-Tb",
"density": 6.894400460604532,
"density_atomic": 0.04790408650416397,
"volume": 292.250641263832,
"volume_molar": 12.57124642065043,
"formula_full": "Tb2 Nd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbNdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3422075609384225,
"spacegroup": 12
},
{
"id": "oqmd-1558473",
"created_at": "2022-09-04T15:55:42.195946Z",
"updated_at": "2022-09-04T15:55:42.195984Z",
"structure_string": "Tb2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.753740 -1.928535 0.000000\n7.753740 1.928535 0.000000\n-1.599964 0.000000 9.533040\nGd Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.190341 0.190341 0.163726 Gd\n0.809659 0.809659 0.836274 Gd\n0.947218 0.947218 0.238573 Ho\n0.052782 0.052782 0.761427 Ho\n0.091233 0.091233 0.301369 N\n0.908767 0.908767 0.698631 N\n0.460037 0.460037 0.360760 O\n0.539963 0.539963 0.639240 O\n0.367410 0.367410 0.035990 S\n0.632590 0.632590 0.964010 S\n0.784049 0.784049 0.349954 Se\n0.215951 0.215951 0.650046 Se\n0.606904 0.606904 0.440769 Tb\n0.393096 0.393096 0.559231 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Gd",
"Ho",
"N",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Gd-Ho-N-O-S-Se-Tb",
"density": 7.247108996328894,
"density_atomic": 0.04910524312174305,
"volume": 285.1019384078971,
"volume_molar": 12.263742886008618,
"formula_full": "Tb2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.362499257962232,
"spacegroup": 12
},
{
"id": "oqmd-1558150",
"created_at": "2022-09-04T15:55:42.288460Z",
"updated_at": "2022-09-04T15:55:42.288484Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.827953 -1.962572 0.000000\n7.827953 1.962572 0.000000\n-1.230632 0.000000 9.536796\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.197697 0.197697 0.170278 Dy\n0.802303 0.802303 0.829722 Dy\n0.608197 0.608197 0.443541 Gd\n0.391803 0.391803 0.556459 Gd\n0.098813 0.098813 0.306897 N\n0.901187 0.901187 0.693103 N\n0.953247 0.953247 0.225150 Nd\n0.046753 0.046753 0.774850 Nd\n0.464009 0.464009 0.358877 O\n0.535991 0.535991 0.641123 O\n0.365101 0.365101 0.018323 S\n0.634899 0.634899 0.981677 S\n0.786466 0.786466 0.347523 Se\n0.213534 0.213534 0.652477 Se\n",
"nsites": 14,
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"elements": [
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"N",
"Nd",
"O",
"S",
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],
"chemical_system": "Dy-Gd-N-Nd-O-S-Se",
"density": 6.857167422999001,
"density_atomic": 0.047777314974122374,
"volume": 293.02609423704155,
"volume_molar": 12.604602756060638,
"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "NdGdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.418685407771754,
"spacegroup": 12
},
{
"id": "oqmd-1558124",
"created_at": "2022-09-04T15:55:42.373222Z",
"updated_at": "2022-09-04T15:55:42.373242Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.876457 -1.954072 0.000000\n7.876457 1.954072 0.000000\n-1.577291 0.000000 9.646629\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.949102 0.949102 0.232192 Gd\n0.050898 0.050898 0.767808 Gd\n0.093450 0.093450 0.294652 N\n0.906550 0.906550 0.705348 N\n0.609986 0.609986 0.441487 Nd\n0.390014 0.390014 0.558513 Nd\n0.461161 0.461161 0.355874 O\n0.538839 0.538839 0.644126 O\n0.364842 0.364842 0.031294 S\n0.635158 0.635158 0.968706 S\n0.784537 0.784537 0.341566 Se\n0.215463 0.215463 0.658434 Se\n0.191783 0.191783 0.161705 Tb\n0.808217 0.808217 0.838295 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"N",
"Nd",
"O",
"S",
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"Tb"
],
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"density": 6.726675275723453,
"density_atomic": 0.04714666695018042,
"volume": 296.9456995718003,
"volume_molar": 12.773205720700377,
"formula_full": "Tb2 Nd2 Gd2 Se2 S2 N2 O2",
"formula_reduced": "TbNdGdSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3166136946288987,
"spacegroup": 12
},
{
"id": "oqmd-1558122",
"created_at": "2022-09-04T15:55:42.372094Z",
"updated_at": "2022-09-04T15:55:42.372118Z",
"structure_string": "Nd2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.807200 -1.953878 0.000000\n7.807200 1.953878 0.000000\n-1.579526 0.000000 9.653801\nGd Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.053405 0.053405 0.258892 Gd\n0.946595 0.946595 0.741108 Gd\n0.395477 0.395477 0.057767 Ho\n0.604523 0.604523 0.942233 Ho\n0.908914 0.908914 0.189713 N\n0.091086 0.091086 0.810287 N\n0.809024 0.809024 0.332972 Nd\n0.190976 0.190976 0.667028 Nd\n0.539590 0.539590 0.135083 O\n0.460410 0.460410 0.864917 O\n0.630640 0.630640 0.462886 S\n0.369360 0.369360 0.537114 S\n0.215363 0.215363 0.142885 Se\n0.784637 0.784637 0.857115 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Ho",
"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Gd-Ho-N-Nd-O-S-Se",
"density": 6.849691136184033,
"density_atomic": 0.04753428326935048,
"volume": 294.52426831955677,
"volume_molar": 12.66904715040271,
"formula_full": "Nd2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4179580394384206,
"spacegroup": 12
},
{
"id": "oqmd-65248",
"created_at": "2022-09-04T15:33:37.195425Z",
"updated_at": "2022-09-04T15:33:37.195450Z",
"structure_string": "Li2 Cu1 P6 H20 C2 N6 O22\n1.0\n9.387179 0.041611 0.017210\n0.882701 9.021330 0.066769\n-2.491912 -2.045420 6.473090\nC Cu H Li N O P\n2 1 20 2 6 22 6\ndirect\n0.951650 0.492861 0.243109 C\n0.048349 0.507140 0.756891 C\n0.499999 0.500000 0.499999 Cu\n0.368588 0.424093 0.070469 H\n0.429555 0.803834 0.073389 H\n0.052808 0.288176 0.135913 H\n0.402993 0.600496 0.161227 H\n0.884408 0.269173 0.182195 H\n0.149085 0.539403 0.199061 H\n0.589757 0.780472 0.224007 H\n0.039759 0.698795 0.271708 H\n0.761355 0.494783 0.323723 H\n0.828830 0.677134 0.355526 H\n0.171170 0.322867 0.644474 H\n0.238645 0.505218 0.676278 H\n0.960241 0.301204 0.728291 H\n0.410243 0.219529 0.775993 H\n0.850916 0.460598 0.800939 H\n0.115592 0.730828 0.817805 H\n0.597006 0.399504 0.838773 H\n0.947192 0.711822 0.864087 H\n0.570445 0.196167 0.926611 H\n0.631411 0.575907 0.929531 H\n0.845029 0.939062 0.173804 Li\n0.154970 0.060939 0.826196 Li\n0.963757 0.339062 0.183258 N\n0.054982 0.582412 0.239545 N\n0.836386 0.559231 0.305983 N\n0.163614 0.440767 0.694017 N\n0.945017 0.417589 0.760455 N\n0.036243 0.660939 0.816742 N\n0.220362 0.200250 0.090051 O\n0.502283 0.724133 0.110963 O\n0.347621 0.516500 0.171652 O\n0.747147 0.136201 0.174672 O\n0.493845 0.118644 0.203521 O\n0.053381 0.952725 0.264166 O\n0.323550 0.024418 0.325061 O\n0.637582 0.378735 0.366695 O\n0.778254 0.883164 0.374407 O\n0.389481 0.310208 0.469676 O\n0.279242 0.833721 0.471186 O\n0.720758 0.166280 0.528813 O\n0.610519 0.689791 0.530324 O\n0.221746 0.116836 0.625593 O\n0.362419 0.621266 0.633305 O\n0.676451 0.975581 0.674939 O\n0.946619 0.047275 0.735834 O\n0.506155 0.881357 0.796479 O\n0.252853 0.863799 0.825328 O\n0.652378 0.483501 0.828348 O\n0.497717 0.275866 0.889037 O\n0.779638 0.799751 0.909949 O\n0.346404 0.178700 0.272865 P\n0.655545 0.205117 0.313353 P\n0.204247 0.992881 0.424252 P\n0.795752 0.007120 0.575747 P\n0.344455 0.794883 0.686647 P\n0.653596 0.821299 0.727136 P\n",
"nsites": 59,
"nelements": 7,
"elements": [
"C",
"Cu",
"H",
"Li",
"N",
"O",
"P"
],
"chemical_system": "C-Cu-H-Li-N-O-P",
"density": 2.2464535300783632,
"density_atomic": 0.10735749380853728,
"volume": 549.5657350684933,
"volume_molar": 5.60942748043277,
"formula_full": "Li2 Cu1 P6 H20 C2 N6 O22",
"formula_reduced": "Li2CuP6H20C2(N3O11)2",
"formula_anonymous": "AB2C2D6E6F20G22",
"formation_energy": -1.47006038466989,
"spacegroup": 2
},
{
"id": "oqmd-1558249",
"created_at": "2022-09-04T15:55:42.738638Z",
"updated_at": "2022-09-04T15:55:42.738672Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.675305 -1.970096 0.000000\n7.675305 1.970096 0.000000\n-1.573273 0.000000 9.784250\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.388563 0.388563 0.051032 Gd\n0.611437 0.611437 0.948968 Gd\n0.904097 0.904097 0.182396 N\n0.095903 0.095903 0.817604 N\n0.802318 0.802318 0.322819 Nd\n0.197682 0.197682 0.677181 Nd\n0.538583 0.538583 0.136056 O\n0.461417 0.461417 0.863944 O\n0.213526 0.213526 0.147426 S\n0.786474 0.786474 0.852574 S\n0.625332 0.625332 0.466072 Se\n0.374668 0.374668 0.533928 Se\n0.049609 0.049609 0.251839 Tb\n0.950391 0.950391 0.748161 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Gd",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Gd-N-Nd-O-S-Se-Tb",
"density": 6.7505154389497175,
"density_atomic": 0.04731376052755632,
"volume": 295.89700425199067,
"volume_molar": 12.728095786198617,
"formula_full": "Tb2 Nd2 Gd2 Se2 S2 N2 O2",
"formula_reduced": "TbNdGdSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.338640120343184,
"spacegroup": 12
}
]
}