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{
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"results": [
{
"id": "oqmd-1557707",
"created_at": "2022-09-04T15:55:39.862624Z",
"updated_at": "2022-09-04T15:55:39.862647Z",
"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.551042 -1.928853 0.000000\n7.551042 1.928853 0.000000\n-1.561543 0.000000 9.560956\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.949056 0.949056 0.246298 Er\n0.050944 0.050944 0.753702 Er\n0.197988 0.197988 0.178858 Gd\n0.802012 0.802012 0.821142 Gd\n0.610561 0.610561 0.446440 Ho\n0.389439 0.389439 0.553560 Ho\n0.095195 0.095195 0.313934 N\n0.904805 0.904805 0.686066 N\n0.460033 0.460033 0.363563 O\n0.539967 0.539967 0.636437 O\n0.785768 0.785768 0.353339 S\n0.214232 0.214232 0.646661 S\n0.371605 0.371605 0.031707 Se\n0.628395 0.628395 0.968293 Se\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.050267895518361465,
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"volume_molar": 11.980093254153198,
"formula_full": "Gd2 Ho2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557691",
"created_at": "2022-09-04T15:55:40.187907Z",
"updated_at": "2022-09-04T15:55:40.187933Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.595361 -1.962539 0.000000\n7.595361 1.962539 0.000000\n-0.592238 0.000000 9.469608\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.612490 0.612490 0.454091 Er\n0.387510 0.387510 0.545909 Er\n0.109656 0.109656 0.330777 N\n0.890344 0.890344 0.669223 N\n0.968854 0.968854 0.224726 Nd\n0.031146 0.031146 0.775274 Nd\n0.470888 0.470888 0.357240 O\n0.529112 0.529112 0.642760 O\n0.793785 0.793785 0.347013 S\n0.206215 0.206215 0.652987 S\n0.622997 0.622997 0.002100 Se\n0.377003 0.377003 0.997900 Se\n0.213925 0.213925 0.187582 Tb\n0.786075 0.786075 0.812418 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Er",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Er-N-Nd-O-S-Se-Tb",
"density": 7.193108655784088,
"density_atomic": 0.04959059537086863,
"volume": 282.3115934644359,
"volume_molar": 12.143715385876634,
"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbNdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.355060142128898,
"spacegroup": 12
},
{
"id": "oqmd-1558410",
"created_at": "2022-09-04T15:55:43.783406Z",
"updated_at": "2022-09-04T15:55:43.783429Z",
"structure_string": "Tb2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.607893 -1.947865 0.000000\n7.607893 1.947865 0.000000\n-1.364397 0.000000 9.594801\nDy Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.611361 0.611361 0.447741 Dy\n0.388639 0.388639 0.552259 Dy\n0.201494 0.201494 0.179976 Gd\n0.798506 0.798506 0.820024 Gd\n0.098743 0.098743 0.316612 N\n0.901257 0.901257 0.683388 N\n0.462495 0.462495 0.362370 O\n0.537505 0.537505 0.637630 O\n0.787360 0.787360 0.350167 S\n0.212640 0.212640 0.649833 S\n0.372169 0.372169 0.025411 Se\n0.627831 0.627831 0.974589 Se\n0.953007 0.953007 0.241815 Tb\n0.046993 0.046993 0.758185 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Dy",
"Gd",
"N",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Dy-Gd-N-O-S-Se-Tb",
"density": 7.237288614506697,
"density_atomic": 0.04923101823557989,
"volume": 284.37356166405715,
"volume_molar": 12.232411548310656,
"formula_full": "Tb2 Gd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbGdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3806129427241367,
"spacegroup": 12
},
{
"id": "oqmd-1558529",
"created_at": "2022-09-04T15:55:43.409232Z",
"updated_at": "2022-09-04T15:55:43.409260Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.755761 -1.924840 0.000000\n7.755761 1.924840 0.000000\n-1.504474 0.000000 9.480698\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.948735 0.948735 0.233841 Dy\n0.051265 0.051265 0.766159 Dy\n0.607963 0.607963 0.440113 Gd\n0.392037 0.392037 0.559887 Gd\n0.192260 0.192260 0.164195 Ho\n0.807740 0.807740 0.835805 Ho\n0.093275 0.093275 0.297996 N\n0.906725 0.906725 0.702004 N\n0.460819 0.460819 0.358753 O\n0.539181 0.539181 0.641247 O\n0.365309 0.365309 0.030690 S\n0.634691 0.634691 0.969310 S\n0.784470 0.784470 0.346359 Se\n0.215530 0.215530 0.653641 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Ho",
"N",
"O",
"S",
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"density": 7.3411451927023075,
"density_atomic": 0.0494582419380006,
"volume": 283.06707742563896,
"volume_molar": 12.176212748421545,
"formula_full": "Gd2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "GdDyHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.45926613253366,
"spacegroup": 12
},
{
"id": "oqmd-1557761",
"created_at": "2022-09-04T15:55:39.824137Z",
"updated_at": "2022-09-04T15:55:39.824165Z",
"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.599576 -1.952340 0.000000\n7.599576 1.952340 0.000000\n-1.585464 0.000000 9.695836\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.948757 0.948757 0.249843 Dy\n0.051243 0.051243 0.750157 Dy\n0.609249 0.609249 0.448112 Er\n0.390751 0.390751 0.551888 Er\n0.094693 0.094693 0.320561 N\n0.905307 0.905307 0.679439 N\n0.197940 0.197940 0.180091 Nd\n0.802060 0.802060 0.819909 Nd\n0.460335 0.460335 0.366267 O\n0.539665 0.539665 0.633733 O\n0.786600 0.786600 0.359025 S\n0.213400 0.213400 0.640975 S\n0.374668 0.374668 0.034115 Se\n0.625332 0.625332 0.965885 Se\n",
"nsites": 14,
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"elements": [
"Dy",
"Er",
"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Dy-Er-N-Nd-O-S-Se",
"density": 7.099320858418285,
"density_atomic": 0.04865953609120801,
"volume": 287.7133882607971,
"volume_molar": 12.376075161736084,
"formula_full": "Nd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4430764945574697,
"spacegroup": 12
},
{
"id": "oqmd-1557786",
"created_at": "2022-09-04T15:55:39.926240Z",
"updated_at": "2022-09-04T15:55:39.926253Z",
"structure_string": "Gd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.730546 -1.918571 0.000000\n7.730546 1.918571 0.000000\n-1.592701 0.000000 9.477651\nEr Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.947699 0.947699 0.236454 Er\n0.052301 0.052301 0.763546 Er\n0.607861 0.607861 0.440306 Gd\n0.392139 0.392139 0.559694 Gd\n0.091598 0.091598 0.297768 N\n0.908402 0.908402 0.702232 N\n0.459935 0.459935 0.358736 O\n0.540065 0.540065 0.641264 O\n0.366302 0.366302 0.035197 S\n0.633698 0.633698 0.964803 S\n0.784608 0.784608 0.347118 Se\n0.215392 0.215392 0.652882 Se\n0.191260 0.191260 0.162826 Y\n0.808740 0.808740 0.837174 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Er",
"Gd",
"N",
"O",
"S",
"Se",
"Y"
],
"chemical_system": "Er-Gd-N-O-S-Se-Y",
"density": 6.549672068743768,
"density_atomic": 0.04979769984867277,
"volume": 281.13748310752817,
"volume_molar": 12.093210687040408,
"formula_full": "Gd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.456403208247945,
"spacegroup": 12
},
{
"id": "oqmd-1558520",
"created_at": "2022-09-04T15:55:44.001021Z",
"updated_at": "2022-09-04T15:55:44.001050Z",
"structure_string": "Tb2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.599356 -1.941598 0.000000\n7.599356 1.941598 0.000000\n-1.447620 0.000000 9.590428\nGd Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.387427 0.387427 0.052041 Gd\n0.612573 0.612573 0.947959 Gd\n0.047046 0.047046 0.258211 Ho\n0.952954 0.952954 0.741789 Ho\n0.901913 0.901913 0.187832 N\n0.098087 0.098087 0.812168 N\n0.537806 0.537806 0.140303 O\n0.462194 0.462194 0.859697 O\n0.212582 0.212582 0.152982 S\n0.787418 0.787418 0.847018 S\n0.628014 0.628014 0.472781 Se\n0.371986 0.371986 0.527219 Se\n0.799558 0.799558 0.322154 Tb\n0.200442 0.200442 0.677846 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Gd",
"Ho",
"N",
"O",
"S",
"Se",
"Tb"
],
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"density": 7.300638971466607,
"density_atomic": 0.04946795361012812,
"volume": 283.0115049904475,
"volume_molar": 12.173822283942267,
"formula_full": "Tb2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3822805051050886,
"spacegroup": 12
},
{
"id": "oqmd-93315",
"created_at": "2022-09-04T15:51:34.800434Z",
"updated_at": "2022-09-04T15:51:34.800451Z",
"structure_string": "H26 Ru2 C10 S2 N4 Cl6 O6\n1.0\n7.469109 0.000000 0.000000\n-3.515740 8.705410 0.000000\n-0.075602 -1.221577 9.531597\nC Cl H N O Ru S\n10 6 26 4 6 2 2\ndirect\n0.997937 0.772882 0.026445 C\n0.880308 0.350092 0.208139 C\n0.503964 0.869513 0.252386 C\n0.247495 0.794400 0.422908 C\n0.573973 0.817284 0.483007 C\n0.426027 0.182716 0.516993 C\n0.752505 0.205600 0.577092 C\n0.496036 0.130487 0.747614 C\n0.119692 0.649908 0.791861 C\n0.002063 0.227118 0.973555 C\n0.377645 0.146431 0.073962 Cl\n0.031545 0.064378 0.295792 Cl\n0.207345 0.409529 0.474060 Cl\n0.792655 0.590471 0.525940 Cl\n0.968455 0.935622 0.704208 Cl\n0.622355 0.853569 0.926038 Cl\n0.916464 0.113014 0.004035 H\n0.087687 0.726799 0.083577 H\n0.875768 0.778523 0.085308 H\n0.799607 0.384858 0.131885 H\n0.426394 0.770120 0.173714 H\n0.801686 0.230595 0.228107 H\n0.466863 0.968048 0.231452 H\n0.659824 0.900447 0.244626 H\n0.920128 0.428273 0.306863 H\n0.158758 0.678048 0.371591 H\n0.198387 0.879291 0.382959 H\n0.720918 0.840365 0.448399 H\n0.768427 0.203601 0.464180 H\n0.231573 0.796399 0.535820 H\n0.279082 0.159635 0.551601 H\n0.801613 0.120709 0.617041 H\n0.841242 0.321952 0.628409 H\n0.079872 0.571727 0.693137 H\n0.340176 0.099553 0.755374 H\n0.533137 0.031952 0.768548 H\n0.198314 0.769405 0.771893 H\n0.573606 0.229880 0.826286 H\n0.200393 0.615142 0.868115 H\n0.124232 0.221477 0.914692 H\n0.912313 0.273201 0.916423 H\n0.083536 0.886986 0.995965 H\n0.489418 0.459824 0.237759 N\n0.449078 0.830043 0.392148 N\n0.550922 0.169957 0.607852 N\n0.510582 0.540176 0.762241 N\n0.195842 0.518615 0.087193 O\n0.608261 0.571402 0.205967 O\n0.471331 0.217177 0.394009 O\n0.528669 0.782823 0.605991 O\n0.391739 0.428598 0.794033 O\n0.804158 0.481385 0.912807 O\n0.296080 0.289376 0.268177 Ru\n0.703920 0.710624 0.731823 Ru\n0.097466 0.361166 0.127063 S\n0.902534 0.638834 0.872937 S\n",
"nsites": 56,
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"elements": [
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],
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"density": 2.0827053500623314,
"density_atomic": 0.0903575252554491,
"volume": 619.7602229773647,
"volume_molar": 6.664791607533351,
"formula_full": "H26 Ru2 C10 S2 N4 Cl6 O6",
"formula_reduced": "H13RuC5SN2(ClO)3",
"formula_anonymous": "ABC2D3E3F5G13",
"formation_energy": -0.4639187580388671,
"spacegroup": 2
},
{
"id": "oqmd-1557680",
"created_at": "2022-09-04T15:55:39.500604Z",
"updated_at": "2022-09-04T15:55:39.500631Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.716663 -1.915558 0.000000\n7.716663 1.915558 0.000000\n-1.580946 0.000000 9.465865\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.947538 0.947538 0.236805 Er\n0.052462 0.052462 0.763195 Er\n0.091558 0.091558 0.299062 N\n0.908442 0.908442 0.700938 N\n0.459815 0.459815 0.359736 O\n0.540185 0.540185 0.640264 O\n0.366607 0.366607 0.035143 S\n0.633393 0.633393 0.964857 S\n0.784505 0.784505 0.347994 Se\n0.215495 0.215495 0.652006 Se\n0.607293 0.607293 0.440100 Tb\n0.392707 0.392707 0.559900 Tb\n0.191208 0.191208 0.163442 Y\n0.808792 0.808792 0.836558 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Se",
"Tb",
"Y"
],
"chemical_system": "Er-N-O-S-Se-Tb-Y",
"density": 6.599841106528378,
"density_atomic": 0.0500279714256911,
"volume": 279.84344759600856,
"volume_molar": 12.037547372763193,
"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.367828702128899,
"spacegroup": 12
},
{
"id": "oqmd-1557754",
"created_at": "2022-09-04T15:55:40.068445Z",
"updated_at": "2022-09-04T15:55:40.068466Z",
"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.564812 -1.960369 0.000000\n7.564812 1.960369 0.000000\n-0.511487 0.000000 9.429800\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.214514 0.214514 0.187382 Dy\n0.785486 0.785486 0.812618 Dy\n0.612725 0.612725 0.454047 Er\n0.387275 0.387275 0.545953 Er\n0.110185 0.110185 0.330463 N\n0.889815 0.889815 0.669537 N\n0.970075 0.970075 0.223831 Nd\n0.029925 0.029925 0.776169 Nd\n0.470845 0.470845 0.357393 O\n0.529155 0.529155 0.642607 O\n0.794208 0.794208 0.345966 S\n0.205792 0.205792 0.654034 S\n0.623481 0.623481 0.002784 Se\n0.376519 0.376519 0.997216 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.303119941892778,
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"volume": 279.6845286367698,
"volume_molar": 12.03071142746342,
"formula_full": "Nd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdDyErSeSNO",
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"formation_energy": -2.453106303843183,
"spacegroup": 12
},
{
"id": "oqmd-111375",
"created_at": "2022-09-04T15:33:32.465487Z",
"updated_at": "2022-09-04T15:33:32.465512Z",
"structure_string": "Cd2 Re4 H16 C4 S4 N8 O16\n1.0\n5.857303 0.000000 -0.018851\n0.000000 11.085701 0.000000\n-0.874246 0.000000 10.088046\nC Cd H N O Re S\n4 2 16 8 16 4 4\ndirect\n0.056274 0.467632 0.194584 C\n0.943724 0.967632 0.305416 C\n0.056276 0.032367 0.694584 C\n0.943723 0.532368 0.805417 C\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.100612 0.311310 0.088343 H\n0.828321 0.336366 0.141969 H\n0.390315 0.460083 0.147984 H\n0.315459 0.585513 0.241980 H\n0.684543 0.085514 0.258021 H\n0.609685 0.960084 0.352015 H\n0.171678 0.836366 0.358032 H\n0.899387 0.811310 0.411657 H\n0.100614 0.188690 0.588344 H\n0.828323 0.163633 0.641967 H\n0.390316 0.039917 0.647985 H\n0.315458 0.914488 0.741980 H\n0.684541 0.414487 0.758020 H\n0.609685 0.539916 0.852016 H\n0.171678 0.663634 0.858032 H\n0.899389 0.688689 0.911657 H\n0.990625 0.366063 0.132996 N\n0.271811 0.504733 0.198659 N\n0.728191 0.004732 0.301341 N\n0.009375 0.866064 0.367002 N\n0.990628 0.133936 0.632998 N\n0.271809 0.995268 0.698659 N\n0.728190 0.495268 0.801340 N\n0.009373 0.633936 0.867002 N\n0.509625 0.366533 0.015213 O\n0.664985 0.123407 0.024423 O\n0.807297 0.820512 0.058651 O\n0.442533 0.759521 0.225200 O\n0.557467 0.259520 0.274800 O\n0.192703 0.320512 0.441349 O\n0.335015 0.623407 0.475577 O\n0.490373 0.866534 0.484788 O\n0.509626 0.133466 0.515212 O\n0.664986 0.376594 0.524422 O\n0.807298 0.679487 0.558651 O\n0.442532 0.740479 0.725200 O\n0.557467 0.240479 0.774800 O\n0.192703 0.179487 0.941349 O\n0.335015 0.876594 0.975578 O\n0.490375 0.633466 0.984788 O\n0.520005 0.773549 0.063094 Re\n0.479995 0.273550 0.436906 Re\n0.520004 0.726450 0.563093 Re\n0.479995 0.226450 0.936906 Re\n0.147269 0.052136 0.231844 S\n0.852729 0.552136 0.268157 S\n0.147271 0.447864 0.731844 S\n0.852730 0.947864 0.768156 S\n",
"nsites": 54,
"nelements": 7,
"elements": [
"C",
"Cd",
"H",
"N",
"O",
"Re",
"S"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 3.879974930144556,
"density_atomic": 0.08246069676716658,
"volume": 654.857430473486,
"volume_molar": 7.303043748228234,
"formula_full": "Cd2 Re4 H16 C4 S4 N8 O16",
"formula_reduced": "CdRe2H8C2S2(NO2)4",
"formula_anonymous": "AB2C2D2E4F8G8",
"formation_energy": -0.948518984218673,
"spacegroup": 14
},
{
"id": "oqmd-1557771",
"created_at": "2022-09-04T15:55:39.878987Z",
"updated_at": "2022-09-04T15:55:39.879005Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.527872 -1.920936 0.000000\n7.527872 1.920936 0.000000\n-1.511763 0.000000 9.508977\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.050685 0.050685 0.254887 Er\n0.949315 0.949315 0.745113 Er\n0.389132 0.389132 0.054284 Ho\n0.610868 0.610868 0.945716 Ho\n0.904390 0.904390 0.187364 N\n0.095610 0.095610 0.812636 N\n0.539949 0.539949 0.136842 O\n0.460051 0.460051 0.863158 O\n0.214447 0.214447 0.148075 S\n0.785553 0.785553 0.851925 S\n0.629868 0.629868 0.469516 Se\n0.370132 0.370132 0.530484 Se\n0.801303 0.801303 0.320997 Y\n0.198697 0.198697 0.679003 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Er",
"Ho",
"N",
"O",
"S",
"Se",
"Y"
],
"chemical_system": "Er-Ho-N-O-S-Se-Y",
"density": 6.788347415840896,
"density_atomic": 0.05090718954670534,
"volume": 275.0102711357804,
"volume_molar": 11.829646880181675,
"formula_full": "Y2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "YHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4884709705098493,
"spacegroup": 12
}
]
}