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"results": [
{
"id": "oqmd-689057",
"created_at": "2022-09-04T15:52:20.944951Z",
"updated_at": "2022-09-04T15:52:20.944979Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n5.972662 -8.905158 0.000000\n5.972662 8.905158 0.000000\n-2.815835 0.000000 10.490093\nAs Br C Cu H N O\n8 6 16 6 36 4 8\ndirect\n0.516228 0.820332 0.026861 As\n0.750439 0.119755 0.060794 As\n0.880245 0.249561 0.439206 As\n0.179668 0.483772 0.473139 As\n0.820332 0.516228 0.526861 As\n0.119755 0.750439 0.560794 As\n0.249561 0.880245 0.939206 As\n0.483772 0.179668 0.973139 As\n0.116128 0.202229 0.201207 Br\n0.395921 0.604079 0.250000 Br\n0.797771 0.883872 0.298793 Br\n0.202229 0.116128 0.701207 Br\n0.604079 0.395921 0.750000 Br\n0.883872 0.797771 0.798793 Br\n0.447053 0.323738 0.071041 C\n0.168922 0.816576 0.079889 C\n0.818109 0.573820 0.102083 C\n0.924349 0.527486 0.139235 C\n0.472514 0.075651 0.360765 C\n0.426180 0.181891 0.397917 C\n0.183424 0.831078 0.420111 C\n0.676262 0.552947 0.428959 C\n0.323738 0.447053 0.571041 C\n0.816576 0.168922 0.579889 C\n0.573820 0.818109 0.602083 C\n0.527486 0.924349 0.639235 C\n0.075651 0.472514 0.860765 C\n0.181891 0.426180 0.897917 C\n0.831078 0.183424 0.920111 C\n0.552947 0.676262 0.928959 C\n0.551176 0.844904 0.249620 Cu\n0.886320 0.113680 0.250000 Cu\n0.155096 0.448824 0.250380 Cu\n0.844904 0.551176 0.749620 Cu\n0.113680 0.886320 0.750000 Cu\n0.448824 0.155096 0.750380 Cu\n0.829938 0.610437 0.012964 H\n0.497109 0.421204 0.042089 H\n0.334917 0.291602 0.051060 H\n0.122035 0.703732 0.056650 H\n0.717427 0.486125 0.084998 H\n0.091171 0.858066 0.091274 H\n0.252366 0.855452 0.165124 H\n0.485704 0.334321 0.172541 H\n0.824000 0.658386 0.177048 H\n0.341614 0.176000 0.322952 H\n0.665679 0.514296 0.327459 H\n0.144548 0.747634 0.334876 H\n0.141934 0.908829 0.408726 H\n0.513875 0.282573 0.415002 H\n0.296268 0.877965 0.443350 H\n0.708398 0.665083 0.448940 H\n0.578796 0.502891 0.457911 H\n0.389563 0.170062 0.487036 H\n0.610437 0.829938 0.512964 H\n0.421204 0.497109 0.542089 H\n0.291602 0.334917 0.551060 H\n0.703732 0.122035 0.556650 H\n0.486125 0.717427 0.584998 H\n0.858066 0.091171 0.591274 H\n0.855452 0.252366 0.665124 H\n0.334321 0.485704 0.672541 H\n0.658386 0.824000 0.677048 H\n0.176000 0.341614 0.822952 H\n0.514296 0.665679 0.827459 H\n0.747634 0.144548 0.834876 H\n0.908829 0.141934 0.908726 H\n0.282573 0.513875 0.915002 H\n0.877965 0.296268 0.943350 H\n0.665083 0.708398 0.948940 H\n0.502891 0.578796 0.957911 H\n0.170062 0.389563 0.987036 H\n0.011312 0.489966 0.166389 N\n0.510034 0.988688 0.333611 N\n0.489966 0.011312 0.666389 N\n0.988688 0.510034 0.833611 N\n0.376325 0.041194 0.042231 O\n0.647919 0.220674 0.081317 O\n0.779326 0.352081 0.418683 O\n0.958806 0.623675 0.457769 O\n0.041194 0.376325 0.542231 O\n0.220674 0.647919 0.581317 O\n0.352081 0.779326 0.918683 O\n0.623675 0.958806 0.957769 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"As",
"Br",
"C",
"Cu",
"H",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.7865320682061108,
"density_atomic": 0.07527666746114647,
"volume": 1115.883617501479,
"volume_molar": 8.000009781395127,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"formation_energy": -0.3918404906148971,
"spacegroup": 15
},
{
"id": "oqmd-1558065",
"created_at": "2022-09-04T15:55:41.997211Z",
"updated_at": "2022-09-04T15:55:41.997240Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.648648 -1.979706 0.000000\n7.648648 1.979706 0.000000\n-0.794298 0.000000 9.567799\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.789042 0.789042 0.315386 Gd\n0.210958 0.210958 0.684614 Gd\n0.892586 0.892586 0.174498 N\n0.107414 0.107414 0.825502 N\n0.035284 0.035284 0.272328 Nd\n0.964716 0.964716 0.727672 Nd\n0.531401 0.531401 0.142125 O\n0.468599 0.468599 0.857875 O\n0.207899 0.207899 0.153466 S\n0.792101 0.792101 0.846534 S\n0.624678 0.624678 0.495168 Se\n0.375322 0.375322 0.504832 Se\n0.386792 0.386792 0.047125 Tb\n0.613208 0.613208 0.952875 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Gd-N-Nd-O-S-Se-Tb",
"density": 6.893663659015484,
"density_atomic": 0.04831707363236886,
"volume": 289.7526474082867,
"volume_molar": 12.463794487681081,
"formula_full": "Tb2 Nd2 Gd2 Se2 S2 N2 O2",
"formula_reduced": "TbNdGdSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.344794270343184,
"spacegroup": 12
},
{
"id": "oqmd-1558217",
"created_at": "2022-09-04T15:55:42.063067Z",
"updated_at": "2022-09-04T15:55:42.063092Z",
"structure_string": "Nd2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.688671 -1.963432 0.000000\n7.688671 1.963432 0.000000\n-1.419148 0.000000 9.673069\nGd Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.953828 0.953828 0.235626 Gd\n0.046172 0.046172 0.764374 Gd\n0.200710 0.200710 0.176711 Ho\n0.799290 0.799290 0.823289 Ho\n0.099775 0.099775 0.306879 N\n0.900225 0.900225 0.693121 N\n0.614841 0.614841 0.448379 Nd\n0.385159 0.385159 0.551621 Nd\n0.462720 0.462720 0.355788 O\n0.537280 0.537280 0.644212 O\n0.786808 0.786808 0.338958 S\n0.213192 0.213192 0.661042 S\n0.368611 0.368611 0.022643 Se\n0.631389 0.631389 0.977357 Se\n",
"nsites": 14,
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"elements": [
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"N",
"Nd",
"O",
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"chemical_system": "Gd-Ho-N-Nd-O-S-Se",
"density": 6.9076551895110425,
"density_atomic": 0.0479365320241492,
"volume": 292.0528333786674,
"volume_molar": 12.562737656879724,
"formula_full": "Nd2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.436097881581278,
"spacegroup": 12
},
{
"id": "oqmd-1558108",
"created_at": "2022-09-04T15:55:42.084706Z",
"updated_at": "2022-09-04T15:55:42.084734Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.660066 -1.965424 0.000000\n7.660066 1.965424 0.000000\n-1.631870 0.000000 9.788878\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.050637 0.050637 0.250198 Dy\n0.949363 0.949363 0.749802 Dy\n0.388644 0.388644 0.051523 Gd\n0.611356 0.611356 0.948477 Gd\n0.905131 0.905131 0.183517 N\n0.094869 0.094869 0.816483 N\n0.803519 0.803519 0.323807 Nd\n0.196481 0.196481 0.676193 Nd\n0.539301 0.539301 0.135718 O\n0.460699 0.460699 0.864282 O\n0.213896 0.213896 0.147720 S\n0.786104 0.786104 0.852280 S\n0.625513 0.625513 0.463728 Se\n0.374487 0.374487 0.536272 Se\n",
"nsites": 14,
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"elements": [
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"N",
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],
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"density": 6.817095398069621,
"density_atomic": 0.04749811313484972,
"volume": 294.7485505424866,
"volume_molar": 12.678694715520207,
"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "NdGdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.435512469200326,
"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,
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"elements": [
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"density": 7.247108996328894,
"density_atomic": 0.04910524312174305,
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"volume_molar": 12.263742886008618,
"formula_full": "Tb2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbGdHoSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1558492",
"created_at": "2022-09-04T15:55:42.252643Z",
"updated_at": "2022-09-04T15:55:42.252669Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.578399 -1.941411 0.000000\n7.578399 1.941411 0.000000\n-1.262543 0.000000 9.512387\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.797352 0.797352 0.316969 Dy\n0.202648 0.202648 0.683031 Dy\n0.045828 0.045828 0.261789 Gd\n0.954172 0.954172 0.738211 Gd\n0.388941 0.388941 0.051728 Ho\n0.611059 0.611059 0.948272 Ho\n0.900113 0.900113 0.182192 N\n0.099887 0.099887 0.817808 N\n0.536699 0.536699 0.138165 O\n0.463301 0.463301 0.861835 O\n0.212746 0.212746 0.149521 S\n0.787254 0.787254 0.850479 S\n0.629147 0.629147 0.479671 Se\n0.370853 0.370853 0.520329 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.4240128550368025,
"density_atomic": 0.05001653206644681,
"volume": 279.9074510284128,
"volume_molar": 12.040300499042207,
"formula_full": "Gd2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "GdDyHoSeSNO",
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"formation_energy": -2.48062349253366,
"spacegroup": 12
},
{
"id": "oqmd-1557404",
"created_at": "2022-09-04T15:55:47.967471Z",
"updated_at": "2022-09-04T15:55:47.967500Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.566299 -1.934456 0.000000\n7.566299 1.934456 0.000000\n-1.411937 0.000000 9.507681\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.799346 0.799346 0.319950 Er\n0.200654 0.200654 0.680050 Er\n0.901388 0.901388 0.188607 N\n0.098612 0.098612 0.811393 N\n0.538235 0.538235 0.139332 O\n0.461765 0.461765 0.860668 O\n0.213919 0.213919 0.153321 S\n0.786081 0.786081 0.846679 S\n0.630726 0.630726 0.476211 Se\n0.369274 0.369274 0.523789 Se\n0.387862 0.387862 0.052987 Tb\n0.612138 0.612138 0.947013 Tb\n0.047974 0.047974 0.261302 Y\n0.952026 0.952026 0.738698 Y\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.63592806341258,
"density_atomic": 0.05030151698818308,
"volume": 278.32162603145554,
"volume_molar": 11.972085775096467,
"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557402",
"created_at": "2022-09-04T15:55:47.968033Z",
"updated_at": "2022-09-04T15:55:47.968048Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.525720 -1.923694 0.000000\n7.525720 1.923694 0.000000\n-1.341619 0.000000 9.449924\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.047196 0.047196 0.259593 Dy\n0.952804 0.952804 0.740407 Dy\n0.389031 0.389031 0.052669 Er\n0.610969 0.610969 0.947331 Er\n0.798575 0.798575 0.318091 Ho\n0.201425 0.201425 0.681909 Ho\n0.901274 0.901274 0.183637 N\n0.098726 0.098726 0.816363 N\n0.538008 0.538008 0.137759 O\n0.461992 0.461992 0.862241 O\n0.213242 0.213242 0.149629 S\n0.786758 0.786758 0.850371 S\n0.628895 0.628895 0.477059 Se\n0.371105 0.371105 0.522941 Se\n",
"nsites": 14,
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"elements": [
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"Ho",
"N",
"O",
"S",
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],
"chemical_system": "Dy-Er-Ho-N-O-S-Se",
"density": 7.716189714228434,
"density_atomic": 0.051166496152828145,
"volume": 273.6165470112257,
"volume_molar": 11.769695431191133,
"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4915335614622305,
"spacegroup": 12
},
{
"id": "oqmd-1557286",
"created_at": "2022-09-04T15:55:48.015441Z",
"updated_at": "2022-09-04T15:55:48.015459Z",
"structure_string": "Tb2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.575234 -1.931616 0.000000\n7.575234 1.931616 0.000000\n-1.520485 0.000000 9.553725\nHo N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.950348 0.950348 0.244263 Ho\n0.049652 0.049652 0.755737 Ho\n0.096637 0.096637 0.312736 N\n0.903363 0.903363 0.687264 N\n0.460286 0.460286 0.361471 O\n0.539714 0.539714 0.638529 O\n0.785701 0.785701 0.350636 S\n0.214299 0.214299 0.649364 S\n0.371002 0.371002 0.028894 Se\n0.628998 0.628998 0.971106 Se\n0.198696 0.198696 0.178820 Tb\n0.801304 0.801304 0.821180 Tb\n0.611871 0.611871 0.446845 Y\n0.388129 0.388129 0.553155 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Y"
],
"chemical_system": "Ho-N-O-S-Se-Tb-Y",
"density": 6.578194016114584,
"density_atomic": 0.050073558632336486,
"volume": 279.58867678637654,
"volume_molar": 12.026588332212173,
"formula_full": "Tb2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbYHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.378157229033659,
"spacegroup": 12
},
{
"id": "oqmd-1557298",
"created_at": "2022-09-04T15:55:48.026848Z",
"updated_at": "2022-09-04T15:55:48.026877Z",
"structure_string": "Tb2 Gd2 Y2 Se2 S2 N2 O2\n1.0\n7.755791 -1.934763 0.000000\n7.755791 1.934763 0.000000\n-1.436633 0.000000 9.474534\nGd N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.050190 0.050190 0.266789 Gd\n0.949810 0.949810 0.733211 Gd\n0.905182 0.905182 0.196483 N\n0.094818 0.094818 0.803517 N\n0.538336 0.538336 0.139920 O\n0.461664 0.461664 0.860080 O\n0.634290 0.634290 0.470722 S\n0.365710 0.365710 0.529278 S\n0.214412 0.214412 0.149022 Se\n0.785588 0.785588 0.850978 Se\n0.805461 0.805461 0.333265 Tb\n0.194539 0.194539 0.666735 Tb\n0.392454 0.392454 0.058250 Y\n0.607546 0.607546 0.941750 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Y"
],
"chemical_system": "Gd-N-O-S-Se-Tb-Y",
"density": 6.378511255669106,
"density_atomic": 0.04923640219037498,
"volume": 284.3424656795253,
"volume_molar": 12.231073945482645,
"formula_full": "Tb2 Gd2 Y2 Se2 S2 N2 O2",
"formula_reduced": "TbGdYSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.348384011771756,
"spacegroup": 12
},
{
"id": "oqmd-1557305",
"created_at": "2022-09-04T15:55:48.087673Z",
"updated_at": "2022-09-04T15:55:48.087714Z",
"structure_string": "Tb2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.561877 -1.937131 0.000000\n7.561877 1.937131 0.000000\n-1.430736 0.000000 9.527793\nHo N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.389543 0.389543 0.052673 Ho\n0.610457 0.610457 0.947327 Ho\n0.902630 0.902630 0.183984 N\n0.097370 0.097370 0.816016 N\n0.538536 0.538536 0.137096 O\n0.461464 0.461464 0.862904 O\n0.214038 0.214038 0.149034 S\n0.785962 0.785962 0.850966 S\n0.628399 0.628399 0.474141 Se\n0.371601 0.371601 0.525859 Se\n0.800198 0.800198 0.318773 Tb\n0.199802 0.199802 0.681227 Tb\n0.049126 0.049126 0.258167 Y\n0.950874 0.950874 0.741833 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"S",
"Se",
"Tb",
"Y"
],
"chemical_system": "Ho-N-O-S-Se-Tb-Y",
"density": 6.588936894187907,
"density_atomic": 0.05015533398492822,
"volume": 279.1328237233358,
"volume_molar": 12.006979679987111,
"formula_full": "Tb2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbYHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.380786397605088,
"spacegroup": 12
},
{
"id": "oqmd-1557319",
"created_at": "2022-09-04T15:55:48.110661Z",
"updated_at": "2022-09-04T15:55:48.110675Z",
"structure_string": "Dy2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.545510 -1.932323 0.000000\n7.545510 1.932323 0.000000\n-1.397479 0.000000 9.515412\nDy Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.951269 0.951269 0.242363 Dy\n0.048731 0.048731 0.757637 Dy\n0.610923 0.610923 0.447044 Ho\n0.389077 0.389077 0.552956 Ho\n0.097211 0.097211 0.315282 N\n0.902789 0.902789 0.684718 N\n0.461413 0.461413 0.362792 O\n0.538587 0.538587 0.637208 O\n0.786218 0.786218 0.350895 S\n0.213782 0.213782 0.649105 S\n0.370675 0.370675 0.026229 Se\n0.629325 0.629325 0.973771 Se\n0.200247 0.200247 0.180629 Y\n0.799753 0.799753 0.819371 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Dy",
"Ho",
"N",
"O",
"S",
"Se",
"Y"
],
"chemical_system": "Dy-Ho-N-O-S-Se-Y",
"density": 6.671056829142726,
"density_atomic": 0.050454757201401586,
"volume": 277.47631296917814,
"volume_molar": 11.935724387615743,
"formula_full": "Dy2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "DyYHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4850649378908023,
"spacegroup": 12
}
]
}