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{
"id": "oqmd-1557692",
"created_at": "2022-09-04T15:55:37.672546Z",
"updated_at": "2022-09-04T15:55:37.672565Z",
"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.558964 -1.932118 0.000000\n7.558964 1.932118 0.000000\n-1.578969 0.000000 9.581831\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.388805 0.388805 0.053169 Dy\n0.611195 0.611195 0.946831 Dy\n0.050857 0.050857 0.253640 Er\n0.949143 0.949143 0.746360 Er\n0.802071 0.802071 0.321570 Gd\n0.197929 0.197929 0.678430 Gd\n0.904768 0.904768 0.186927 N\n0.095232 0.095232 0.813073 N\n0.540155 0.540155 0.136765 O\n0.459845 0.459845 0.863235 O\n0.214103 0.214103 0.147449 S\n0.785897 0.785897 0.852551 S\n0.628359 0.628359 0.468245 Se\n0.371641 0.371641 0.531755 Se\n",
"nsites": 14,
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"density_atomic": 0.050021142831265554,
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"volume_molar": 12.039190668462455,
"formula_full": "Gd2 Dy2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
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{
"id": "oqmd-1558409",
"created_at": "2022-09-04T15:55:42.710869Z",
"updated_at": "2022-09-04T15:55:42.710898Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.572678 -1.936041 0.000000\n7.572678 1.936041 0.000000\n-1.420413 0.000000 9.567565\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.611584 0.611584 0.447956 Dy\n0.388416 0.388416 0.552044 Dy\n0.200511 0.200511 0.179131 Gd\n0.799489 0.799489 0.820869 Gd\n0.952712 0.952712 0.244039 Ho\n0.047288 0.047288 0.755961 Ho\n0.097847 0.097847 0.315538 N\n0.902153 0.902153 0.684462 N\n0.462171 0.462171 0.361807 O\n0.537829 0.537829 0.638193 O\n0.787616 0.787616 0.350407 S\n0.212384 0.212384 0.649593 S\n0.373028 0.373028 0.027951 Se\n0.626972 0.626972 0.972049 Se\n",
"nsites": 14,
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"volume_molar": 12.067528258176756,
"formula_full": "Gd2 Dy2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-7074",
"created_at": "2022-09-04T15:17:58.802602Z",
"updated_at": "2022-09-04T15:17:58.802631Z",
"structure_string": "Na2 P2 H10 C4 S2 N6 O8\n1.0\n5.753301 0.185561 -0.200885\n1.595935 6.590213 -0.039425\n1.808376 0.066541 9.580472\nC H N Na O P S\n4 10 6 2 8 2 2\ndirect\n0.771383 0.006820 0.346625 C\n0.817963 0.290462 0.482152 C\n0.182037 0.709537 0.517847 C\n0.228619 0.993179 0.653375 C\n0.820266 0.332137 0.003425 H\n0.092329 0.596390 0.141257 H\n0.021320 0.909736 0.173719 H\n0.102699 0.418373 0.409206 H\n0.450563 0.859719 0.474170 H\n0.549436 0.140282 0.525829 H\n0.897303 0.581628 0.590794 H\n0.978682 0.090263 0.826280 H\n0.907671 0.403609 0.858744 H\n0.179733 0.667864 0.996575 H\n0.943411 0.033506 0.242715 N\n0.012932 0.309388 0.389846 N\n0.699497 0.149073 0.451915 N\n0.300500 0.850928 0.548085 N\n0.987067 0.690613 0.610155 N\n0.056589 0.966495 0.757284 N\n0.529506 0.692176 0.188759 Na\n0.470496 0.307824 0.811241 Na\n0.177855 0.695525 0.096962 O\n0.862238 0.415916 0.154332 O\n0.681774 0.856422 0.351156 O\n0.253710 0.611225 0.406672 O\n0.746290 0.388776 0.593327 O\n0.318225 0.143577 0.648844 O\n0.137759 0.584085 0.845668 O\n0.822146 0.304475 0.903038 O\n0.044764 0.246306 0.219367 P\n0.955236 0.753695 0.780633 P\n0.379749 0.176795 0.128555 S\n0.620252 0.823205 0.871445 S\n",
"nsites": 34,
"nelements": 7,
"elements": [
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"N",
"Na",
"O",
"P",
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],
"chemical_system": "C-H-N-Na-O-P-S",
"density": 2.0241011480344477,
"density_atomic": 0.09371926896905768,
"volume": 362.78558693437344,
"volume_molar": 6.42572314770004,
"formula_full": "Na2 P2 H10 C4 S2 N6 O8",
"formula_reduced": "NaPH5C2SN3O4",
"formula_anonymous": "ABCD2E3F4G5",
"formation_energy": -1.03279315054655,
"spacegroup": 2
},
{
"id": "oqmd-1558143",
"created_at": "2022-09-04T15:55:42.777161Z",
"updated_at": "2022-09-04T15:55:42.777189Z",
"structure_string": "Nd2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.644373 -1.960071 0.000000\n7.644373 1.960071 0.000000\n-1.680826 0.000000 9.789011\nGd Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.611339 0.611339 0.448155 Gd\n0.388661 0.388661 0.551845 Gd\n0.948755 0.948755 0.251154 Ho\n0.051245 0.051245 0.748846 Ho\n0.094196 0.094196 0.315916 N\n0.905804 0.905804 0.684084 N\n0.195511 0.195511 0.175340 Nd\n0.804489 0.804489 0.824660 Nd\n0.460104 0.460104 0.364302 O\n0.539896 0.539896 0.635698 O\n0.785892 0.785892 0.352081 S\n0.214108 0.214108 0.647919 S\n0.374630 0.374630 0.038212 Se\n0.625370 0.625370 0.961788 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"N",
"Nd",
"O",
"S",
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],
"chemical_system": "Gd-Ho-N-Nd-O-S-Se",
"density": 6.877167298221174,
"density_atomic": 0.04772495751194935,
"volume": 293.3475634105004,
"volume_molar": 12.618430846150423,
"formula_full": "Nd2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4373366672955634,
"spacegroup": 12
},
{
"id": "oqmd-1557738",
"created_at": "2022-09-04T15:55:38.175005Z",
"updated_at": "2022-09-04T15:55:38.175019Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.706814 -1.911863 0.000000\n7.706814 1.911863 0.000000\n-1.556692 0.000000 9.421802\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.948135 0.948135 0.235070 Er\n0.051865 0.051865 0.764930 Er\n0.191644 0.191644 0.164067 Ho\n0.808356 0.808356 0.835933 Ho\n0.092266 0.092266 0.298316 N\n0.907734 0.907734 0.701684 N\n0.460242 0.460242 0.358674 O\n0.539758 0.539758 0.641326 O\n0.366087 0.366087 0.032864 S\n0.633913 0.633913 0.967136 S\n0.784776 0.784776 0.347468 Se\n0.215224 0.215224 0.652532 Se\n0.607517 0.607517 0.440317 Tb\n0.392483 0.392483 0.559683 Tb\n",
"nsites": 14,
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"elements": [
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"N",
"O",
"S",
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],
"chemical_system": "Er-Ho-N-O-S-Se-Tb",
"density": 7.56137390768283,
"density_atomic": 0.05042343416891864,
"volume": 277.64868122825516,
"volume_molar": 11.94313885846373,
"formula_full": "Tb2 Ho2 Er2 Se2 S2 N2 O2",
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},
{
"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,
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"elements": [
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"formula_full": "Nd2 Gd2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558425",
"created_at": "2022-09-04T15:55:42.822962Z",
"updated_at": "2022-09-04T15:55:42.822990Z",
"structure_string": "Tb2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.608152 -1.946404 0.000000\n7.608152 1.946404 0.000000\n-1.412671 0.000000 9.601575\nDy Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.952922 0.952922 0.242208 Dy\n0.047078 0.047078 0.757792 Dy\n0.200962 0.200962 0.178804 Gd\n0.799038 0.799038 0.821196 Gd\n0.098283 0.098283 0.314655 N\n0.901717 0.901717 0.685345 N\n0.462374 0.462374 0.361185 O\n0.537626 0.537626 0.638815 O\n0.787557 0.787557 0.349107 S\n0.212443 0.212443 0.650893 S\n0.372433 0.372433 0.026830 Se\n0.627567 0.627567 0.973170 Se\n0.611843 0.611843 0.447933 Tb\n0.388157 0.388157 0.552067 Tb\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Gd2 Dy2 Se2 S2 N2 O2",
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"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,
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"elements": [
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"formula_full": "Tb2 Gd2 Dy2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558511",
"created_at": "2022-09-04T15:55:43.871157Z",
"updated_at": "2022-09-04T15:55:43.871178Z",
"structure_string": "Tb2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.763535 -1.930522 0.000000\n7.763535 1.930522 0.000000\n-1.450545 0.000000 9.480767\nGd Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.391716 0.391716 0.058835 Gd\n0.608284 0.608284 0.941165 Gd\n0.806535 0.806535 0.334913 Ho\n0.193465 0.193465 0.665087 Ho\n0.905508 0.905508 0.200366 N\n0.094492 0.094492 0.799634 N\n0.538376 0.538376 0.141849 O\n0.461624 0.461624 0.858151 O\n0.634516 0.634516 0.471672 S\n0.365484 0.365484 0.528328 S\n0.214813 0.214813 0.153874 Se\n0.785187 0.785187 0.846126 Se\n0.050033 0.050033 0.267987 Tb\n0.949967 0.949967 0.732013 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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],
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"density": 7.270381892291434,
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"volume": 284.18931127914607,
"volume_molar": 12.224485964360522,
"formula_full": "Tb2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.362387380819374,
"spacegroup": 12
},
{
"id": "oqmd-1558513",
"created_at": "2022-09-04T15:55:43.353084Z",
"updated_at": "2022-09-04T15:55:43.353121Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.584903 -1.936479 0.000000\n7.584903 1.936479 0.000000\n-1.398294 0.000000 9.549480\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.953160 0.953160 0.239756 Dy\n0.046840 0.046840 0.760244 Dy\n0.612913 0.612913 0.447637 Gd\n0.387087 0.387087 0.552363 Gd\n0.200676 0.200676 0.178813 Ho\n0.799324 0.799324 0.821187 Ho\n0.098892 0.098892 0.311452 N\n0.901108 0.901108 0.688548 N\n0.462347 0.462347 0.359664 O\n0.537653 0.537653 0.640336 O\n0.786744 0.786744 0.345310 S\n0.213256 0.213256 0.654690 S\n0.370319 0.370319 0.024550 Se\n0.629681 0.629681 0.975450 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.407653039213728,
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"volume": 280.5256271662651,
"volume_molar": 12.06689152558949,
"formula_full": "Gd2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "GdDyHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.480242078247945,
"spacegroup": 12
},
{
"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,
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"elements": [
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"Nd",
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],
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"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
},
{
"id": "oqmd-1557749",
"created_at": "2022-09-04T15:55:38.230932Z",
"updated_at": "2022-09-04T15:55:38.230947Z",
"structure_string": "Dy2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.728252 -1.912079 0.000000\n7.728252 1.912079 0.000000\n-1.591028 0.000000 9.439480\nDy Er N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.809425 0.809425 0.336007 Dy\n0.190575 0.190575 0.663993 Dy\n0.052527 0.052527 0.262602 Er\n0.947473 0.947473 0.737398 Er\n0.908588 0.908588 0.200627 N\n0.091412 0.091412 0.799373 N\n0.540327 0.540327 0.140050 O\n0.459673 0.459673 0.859950 O\n0.633187 0.633187 0.465764 S\n0.366813 0.366813 0.534236 S\n0.215908 0.215908 0.151015 Se\n0.784092 0.784092 0.848985 Se\n0.392959 0.392959 0.060073 Y\n0.607041 0.607041 0.939927 Y\n",
"nsites": 14,
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"elements": [
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"S",
"Se",
"Y"
],
"chemical_system": "Dy-Er-N-O-S-Se-Y",
"density": 6.662942792416295,
"density_atomic": 0.050183721304285576,
"volume": 278.97492725005293,
"volume_molar": 12.000187717218417,
"formula_full": "Dy2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4569792238431845,
"spacegroup": 12
}
]
}