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{
"count": 1013513,
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"results": [
{
"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,
"nelements": 7,
"elements": [
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"Er",
"N",
"O",
"S",
"Se",
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],
"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",
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"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557783",
"created_at": "2022-09-04T15:55:41.399782Z",
"updated_at": "2022-09-04T15:55:41.399819Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.719038 -1.915823 0.000000\n7.719038 1.915823 0.000000\n-1.588977 0.000000 9.466134\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.052410 0.052410 0.262349 Er\n0.947590 0.947590 0.737651 Er\n0.908303 0.908303 0.200036 N\n0.091697 0.091697 0.799964 N\n0.540395 0.540395 0.140093 O\n0.459605 0.459605 0.859907 O\n0.632242 0.632242 0.464886 S\n0.367758 0.367758 0.535114 S\n0.215371 0.215371 0.150446 Se\n0.784629 0.784629 0.849554 Se\n0.809051 0.809051 0.336538 Tb\n0.190949 0.190949 0.663462 Tb\n0.392808 0.392808 0.059665 Y\n0.607192 0.607192 0.940335 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"S",
"Se",
"Tb",
"Y"
],
"chemical_system": "Er-N-O-S-Se-Tb-Y",
"density": 6.596710376578922,
"density_atomic": 0.050004239934898394,
"volume": 279.97625837782766,
"volume_molar": 12.043260267210053,
"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.359204201414613,
"spacegroup": 12
},
{
"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-1558042",
"created_at": "2022-09-04T15:55:41.275029Z",
"updated_at": "2022-09-04T15:55:41.275048Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.651168 -1.964002 0.000000\n7.651168 1.964002 0.000000\n-1.494934 0.000000 9.728209\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.389559 0.389559 0.050734 Dy\n0.610441 0.610441 0.949266 Dy\n0.903321 0.903321 0.179582 N\n0.096679 0.096679 0.820418 N\n0.800424 0.800424 0.320538 Nd\n0.199576 0.199576 0.679462 Nd\n0.537881 0.537881 0.135458 O\n0.462119 0.462119 0.864542 O\n0.212291 0.212291 0.144698 S\n0.787709 0.787709 0.855302 S\n0.624649 0.624649 0.468590 Se\n0.375351 0.375351 0.531410 Se\n0.048433 0.048433 0.252514 Tb\n0.951567 0.951567 0.747486 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Nd",
"O",
"S",
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"chemical_system": "Dy-N-Nd-O-S-Se-Tb",
"density": 6.891589914010724,
"density_atomic": 0.04788455809586754,
"volume": 292.36982770042954,
"volume_molar": 12.576373259920956,
"formula_full": "Tb2 Nd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbNdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.344229024509852,
"spacegroup": 12
},
{
"id": "oqmd-1557764",
"created_at": "2022-09-04T15:55:41.285348Z",
"updated_at": "2022-09-04T15:55:41.285359Z",
"structure_string": "Tb2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.569462 -1.942343 0.000000\n7.569462 1.942343 0.000000\n-1.398045 0.000000 9.551961\nEr Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.389920 0.389920 0.052699 Er\n0.610080 0.610080 0.947301 Er\n0.799524 0.799524 0.318441 Gd\n0.200476 0.200476 0.681559 Gd\n0.902533 0.902533 0.182071 N\n0.097467 0.097467 0.817929 N\n0.538380 0.538380 0.136145 O\n0.461620 0.461620 0.863855 O\n0.213630 0.213630 0.146228 S\n0.786370 0.786370 0.853772 S\n0.628223 0.628223 0.474283 Se\n0.371777 0.371777 0.525717 Se\n0.049030 0.049030 0.257436 Tb\n0.950970 0.950970 0.742564 Tb\n",
"nsites": 14,
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"elements": [
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"N",
"O",
"S",
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],
"chemical_system": "Er-Gd-N-O-S-Se-Tb",
"density": 7.383699847923878,
"density_atomic": 0.049844192149314584,
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"formula_full": "Tb2 Gd2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558052",
"created_at": "2022-09-04T15:55:41.302218Z",
"updated_at": "2022-09-04T15:55:41.302242Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.864901 -1.948167 0.000000\n7.864901 1.948167 0.000000\n-1.683386 0.000000 9.660917\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.947665 0.947665 0.235428 Dy\n0.052335 0.052335 0.764572 Dy\n0.189193 0.189193 0.160312 Gd\n0.810807 0.810807 0.839688 Gd\n0.091057 0.091057 0.294232 N\n0.908943 0.908943 0.705768 N\n0.609480 0.609480 0.441542 Nd\n0.390520 0.390520 0.558458 Nd\n0.459869 0.459869 0.356083 O\n0.540131 0.540131 0.643917 O\n0.365925 0.365925 0.035503 S\n0.634075 0.634075 0.964497 S\n0.783843 0.783843 0.341922 Se\n0.216157 0.216157 0.658078 Se\n",
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"elements": [
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"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558012",
"created_at": "2022-09-04T15:55:41.346590Z",
"updated_at": "2022-09-04T15:55:41.346619Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.874747 -1.952498 0.000000\n7.874747 1.952498 0.000000\n-1.642879 0.000000 9.664094\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.190280 0.190280 0.160917 Gd\n0.809720 0.809720 0.839083 Gd\n0.092014 0.092014 0.294852 N\n0.907986 0.907986 0.705148 N\n0.609636 0.609636 0.441695 Nd\n0.390364 0.390364 0.558305 Nd\n0.460413 0.460413 0.356206 O\n0.539587 0.539587 0.643794 O\n0.365731 0.365731 0.034036 S\n0.634269 0.634269 0.965964 S\n0.784181 0.784181 0.342176 Se\n0.215819 0.215819 0.657824 Se\n0.948236 0.948236 0.234401 Tb\n0.051764 0.051764 0.765599 Tb\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.047109629327930974,
"volume": 297.1791584804404,
"volume_molar": 12.783248023625427,
"formula_full": "Tb2 Nd2 Gd2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557949",
"created_at": "2022-09-04T15:55:41.480770Z",
"updated_at": "2022-09-04T15:55:41.480794Z",
"structure_string": "Tb2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.716095 -1.921772 0.000000\n7.716095 1.921772 0.000000\n-1.452867 0.000000 9.425702\nDy Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.607343 0.607343 0.441291 Dy\n0.392657 0.392657 0.558709 Dy\n0.194034 0.194034 0.166855 Ho\n0.805966 0.805966 0.833145 Ho\n0.094611 0.094611 0.302536 N\n0.905389 0.905389 0.697464 N\n0.461636 0.461636 0.359584 O\n0.538364 0.538364 0.640416 O\n0.365617 0.365617 0.028178 S\n0.634383 0.634383 0.971822 S\n0.785430 0.785430 0.348791 Se\n0.214570 0.214570 0.651209 Se\n0.949833 0.949833 0.232360 Tb\n0.050167 0.050167 0.767640 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"O",
"S",
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],
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"density": 7.45368990941399,
"density_atomic": 0.05008237403854775,
"volume": 279.53946410815877,
"volume_molar": 12.024471434530716,
"formula_full": "Tb2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbDyHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.369773419271755,
"spacegroup": 12
},
{
"id": "oqmd-1557807",
"created_at": "2022-09-04T15:55:41.483872Z",
"updated_at": "2022-09-04T15:55:41.483902Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.713199 -1.913693 0.000000\n7.713199 1.913693 0.000000\n-1.573142 0.000000 9.453546\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.808806 0.808806 0.336570 Dy\n0.191194 0.191194 0.663430 Dy\n0.052186 0.052186 0.263958 Er\n0.947814 0.947814 0.736042 Er\n0.908000 0.908000 0.201191 N\n0.092000 0.092000 0.798809 N\n0.540060 0.540060 0.140785 O\n0.459940 0.459940 0.859215 O\n0.632987 0.632987 0.465791 S\n0.367013 0.367013 0.534209 S\n0.215276 0.215276 0.152239 Se\n0.784724 0.784724 0.847761 Se\n0.392643 0.392643 0.059696 Tb\n0.607357 0.607357 0.940304 Tb\n",
"nsites": 14,
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"elements": [
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"O",
"S",
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],
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"density": 7.493624030651123,
"density_atomic": 0.050164500666906524,
"volume": 279.0818170993136,
"volume_molar": 12.004785615204582,
"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3703879495098508,
"spacegroup": 12
},
{
"id": "oqmd-1558182",
"created_at": "2022-09-04T15:55:42.513535Z",
"updated_at": "2022-09-04T15:55:42.513549Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.661861 -1.953745 0.000000\n7.661861 1.953745 0.000000\n-1.483333 0.000000 9.663546\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.953312 0.953312 0.237642 Dy\n0.046688 0.046688 0.762358 Dy\n0.199707 0.199707 0.175487 Ho\n0.800293 0.800293 0.824513 Ho\n0.098685 0.098685 0.305452 N\n0.901315 0.901315 0.694548 N\n0.614883 0.614883 0.448109 Nd\n0.385117 0.385117 0.551891 Nd\n0.462165 0.462165 0.355294 O\n0.537835 0.537835 0.644706 O\n0.786891 0.786891 0.338556 S\n0.213109 0.213109 0.661444 S\n0.369431 0.369431 0.025289 Se\n0.630569 0.630569 0.974711 Se\n",
"nsites": 14,
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"elements": [
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"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Dy-Ho-N-Nd-O-S-Se",
"density": 7.03332579714169,
"density_atomic": 0.04839041796628877,
"volume": 289.31347544369453,
"volume_molar": 12.44490337776237,
"formula_full": "Nd2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdDyHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4409711157479443,
"spacegroup": 12
},
{
"id": "oqmd-1557808",
"created_at": "2022-09-04T15:55:41.496498Z",
"updated_at": "2022-09-04T15:55:41.496520Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.849663 -1.943784 0.000000\n7.849663 1.943784 0.000000\n-1.542480 0.000000 9.564696\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.192700 0.192700 0.162905 Er\n0.807300 0.807300 0.837095 Er\n0.949432 0.949432 0.228187 Gd\n0.050568 0.050568 0.771813 Gd\n0.094059 0.094059 0.292285 N\n0.905941 0.905941 0.707715 N\n0.610049 0.610049 0.441134 Nd\n0.389951 0.389951 0.558866 Nd\n0.460846 0.460846 0.353904 O\n0.539154 0.539154 0.646096 O\n0.362864 0.362864 0.027523 S\n0.637136 0.637136 0.972477 S\n0.784601 0.784601 0.339859 Se\n0.215399 0.215399 0.660141 Se\n",
"nsites": 14,
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"elements": [
"Er",
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"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Er-Gd-N-Nd-O-S-Se",
"density": 6.938308128418278,
"density_atomic": 0.0479653760581338,
"volume": 291.8772070718693,
"volume_molar": 12.55518304016046,
"formula_full": "Nd2 Gd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdGdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.41459598396223,
"spacegroup": 12
},
{
"id": "oqmd-1558198",
"created_at": "2022-09-04T15:55:41.626956Z",
"updated_at": "2022-09-04T15:55:41.626984Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.833626 -1.960004 0.000000\n7.833626 1.960004 0.000000\n-1.634112 0.000000 9.692861\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.053843 0.053843 0.258653 Gd\n0.946157 0.946157 0.741347 Gd\n0.909285 0.909285 0.192505 N\n0.090715 0.090715 0.807495 N\n0.809839 0.809839 0.334765 Nd\n0.190161 0.190161 0.665235 Nd\n0.540035 0.540035 0.136051 O\n0.459965 0.459965 0.863949 O\n0.631151 0.631151 0.461848 S\n0.368849 0.368849 0.538152 S\n0.215980 0.215980 0.145029 Se\n0.784020 0.784020 0.854971 Se\n0.394402 0.394402 0.058034 Tb\n0.605598 0.605598 0.941966 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Gd",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Gd-N-Nd-O-S-Se-Tb",
"density": 6.710822187821765,
"density_atomic": 0.04703555407126232,
"volume": 297.6471793824087,
"volume_molar": 12.803380078984535,
"formula_full": "Tb2 Nd2 Gd2 Se2 S2 N2 O2",
"formula_reduced": "TbNdGdSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.320485873200327,
"spacegroup": 12
}
]
}