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"results": [
{
"id": "oqmd-1557140",
"created_at": "2022-09-04T15:55:47.626317Z",
"updated_at": "2022-09-04T15:55:47.626341Z",
"structure_string": "Nd2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.833700 -1.944789 0.000000\n7.833700 1.944789 0.000000\n-1.598605 0.000000 9.594028\nDy N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.808341 0.808341 0.339577 Dy\n0.191659 0.191659 0.660423 Dy\n0.906910 0.906910 0.207712 N\n0.093090 0.093090 0.792288 N\n0.389839 0.389839 0.058758 Nd\n0.610161 0.610161 0.941242 Nd\n0.539441 0.539441 0.144996 O\n0.460559 0.460559 0.855004 O\n0.634616 0.634616 0.467776 S\n0.365384 0.365384 0.532224 S\n0.215197 0.215197 0.159805 Se\n0.784803 0.784803 0.840195 Se\n0.050955 0.050955 0.268430 Y\n0.949045 0.949045 0.731570 Y\n",
"nsites": 14,
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"elements": [
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"volume_molar": 12.574573656934572,
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{
"id": "oqmd-1557525",
"created_at": "2022-09-04T15:55:50.006166Z",
"updated_at": "2022-09-04T15:55:50.006191Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.556614 -1.932558 0.000000\n7.556614 1.932558 0.000000\n-1.295714 0.000000 9.475439\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.612281 0.612281 0.447976 Dy\n0.387719 0.387719 0.552024 Dy\n0.202659 0.202659 0.181477 Er\n0.797341 0.797341 0.818523 Er\n0.100229 0.100229 0.314620 N\n0.899771 0.899771 0.685380 N\n0.462735 0.462735 0.360236 O\n0.537265 0.537265 0.639764 O\n0.787390 0.787390 0.347524 S\n0.212610 0.212610 0.652476 S\n0.370047 0.370047 0.020439 Se\n0.629953 0.629953 0.979561 Se\n0.954165 0.954165 0.237253 Tb\n0.045835 0.045835 0.762747 Tb\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05058699995803759,
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"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557176",
"created_at": "2022-09-04T15:55:47.004784Z",
"updated_at": "2022-09-04T15:55:47.004803Z",
"structure_string": "Nd2 Gd2 Y2 Se2 S2 N2 O2\n1.0\n7.851951 -1.953688 0.000000\n7.851951 1.953688 0.000000\n-1.538757 0.000000 9.608305\nGd N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.949780 0.949780 0.229584 Gd\n0.050220 0.050220 0.770416 Gd\n0.094065 0.094065 0.294459 N\n0.905935 0.905935 0.705541 N\n0.610215 0.610215 0.442051 Nd\n0.389785 0.389785 0.557949 Nd\n0.461271 0.461271 0.354316 O\n0.538729 0.538729 0.645684 O\n0.364035 0.364035 0.029662 S\n0.635965 0.635965 0.970338 S\n0.785388 0.785388 0.341819 Se\n0.214612 0.214612 0.658181 Se\n0.193514 0.193514 0.162435 Y\n0.806486 0.806486 0.837565 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Gd-N-Nd-O-S-Se-Y",
"density": 5.987075521673897,
"density_atomic": 0.047491782450525766,
"volume": 294.7878407087458,
"volume_molar": 12.680384793460895,
"formula_full": "Nd2 Gd2 Y2 Se2 S2 N2 O2",
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"formation_energy": -2.410007779676517,
"spacegroup": 12
},
{
"id": "oqmd-1557292",
"created_at": "2022-09-04T15:55:46.682767Z",
"updated_at": "2022-09-04T15:55:46.682780Z",
"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.799791 -1.953671 0.000000\n7.799791 1.953671 0.000000\n-1.167927 0.000000 9.465133\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.801326 0.801326 0.328476 Ho\n0.198674 0.198674 0.671524 Ho\n0.901026 0.901026 0.192063 N\n0.098974 0.098974 0.807937 N\n0.046768 0.046768 0.275586 Nd\n0.953232 0.953232 0.724414 Nd\n0.536492 0.536492 0.140815 O\n0.463508 0.463508 0.859185 O\n0.635737 0.635737 0.483282 S\n0.364263 0.364263 0.516718 S\n0.213531 0.213531 0.150345 Se\n0.786469 0.786469 0.849655 Se\n0.392372 0.392372 0.057360 Y\n0.607628 0.607628 0.942640 Y\n",
"nsites": 14,
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"elements": [
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"Nd",
"O",
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"Y"
],
"chemical_system": "Ho-N-Nd-O-S-Se-Y",
"density": 6.2067575413116165,
"density_atomic": 0.04853297609392058,
"volume": 288.4636617566441,
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"formula_full": "Nd2 Y2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557605",
"created_at": "2022-09-04T15:55:50.261020Z",
"updated_at": "2022-09-04T15:55:50.261043Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.716727 -1.913086 0.000000\n7.716727 1.913086 0.000000\n-1.514309 0.000000 9.400700\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.192648 0.192648 0.165079 Er\n0.807352 0.807352 0.834921 Er\n0.948894 0.948894 0.233051 Ho\n0.051106 0.051106 0.766949 Ho\n0.093104 0.093104 0.298309 N\n0.906896 0.906896 0.701691 N\n0.460931 0.460931 0.358125 O\n0.539069 0.539069 0.641875 O\n0.364840 0.364840 0.030438 S\n0.635160 0.635160 0.969562 S\n0.784973 0.784973 0.347295 Se\n0.215027 0.215027 0.652705 Se\n0.607702 0.607702 0.440587 Tb\n0.392298 0.392298 0.559413 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Er",
"Ho",
"N",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Er-Ho-N-O-S-Se-Tb",
"density": 7.56377341655761,
"density_atomic": 0.0504394354246775,
"volume": 277.56060079035893,
"volume_molar": 11.939350052783633,
"formula_full": "Tb2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.372675043319373,
"spacegroup": 12
},
{
"id": "oqmd-1557785",
"created_at": "2022-09-04T15:55:40.167095Z",
"updated_at": "2022-09-04T15:55:40.167117Z",
"structure_string": "Tb2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.727247 -1.926905 0.000000\n7.727247 1.926905 0.000000\n-1.465541 0.000000 9.466149\nEr Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.605633 0.605633 0.441260 Er\n0.394367 0.394367 0.558740 Er\n0.193346 0.193346 0.167793 Gd\n0.806654 0.806654 0.832207 Gd\n0.093353 0.093353 0.306382 N\n0.906647 0.906647 0.693618 N\n0.461047 0.461047 0.362340 O\n0.538953 0.538953 0.637660 O\n0.367290 0.367290 0.031355 S\n0.632710 0.632710 0.968645 S\n0.785286 0.785286 0.354052 Se\n0.214714 0.214714 0.645948 Se\n0.948436 0.948436 0.236055 Tb\n0.051564 0.051564 0.763945 Tb\n",
"nsites": 14,
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"elements": [
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"N",
"O",
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],
"chemical_system": "Er-Gd-N-O-S-Se-Tb",
"density": 7.35697157573929,
"density_atomic": 0.04966376104268416,
"volume": 281.895686232211,
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"formula_full": "Tb2 Gd2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-111376",
"created_at": "2022-09-04T15:33:34.279990Z",
"updated_at": "2022-09-04T15:33:34.280017Z",
"structure_string": "Cd2 Re4 H16 C4 S4 N8 O16\n1.0\n8.572538 -0.039447 -0.146038\n3.448779 8.225848 -0.116134\n3.628863 0.775849 8.998479\nC Cd H N O Re S\n4 2 16 8 16 4 4\ndirect\n0.996675 0.991220 0.228986 C\n0.876098 0.468637 0.412161 C\n0.123901 0.531363 0.587839 C\n0.003326 0.008780 0.771015 C\n0.598094 0.289564 0.427939 Cd\n0.401907 0.710438 0.572059 Cd\n0.092976 0.100926 0.028555 H\n0.233356 0.840699 0.107121 H\n0.888878 0.221154 0.142821 H\n0.981925 0.626102 0.261311 H\n0.118691 0.350150 0.274296 H\n0.152390 0.765118 0.285660 H\n0.773806 0.716461 0.387501 H\n0.010846 0.223668 0.405131 H\n0.989153 0.776332 0.594870 H\n0.226192 0.283539 0.612499 H\n0.847609 0.234882 0.714341 H\n0.881306 0.649849 0.725704 H\n0.018074 0.373897 0.738690 H\n0.111122 0.778848 0.857178 H\n0.766644 0.159299 0.892880 H\n0.907024 0.899074 0.971446 H\n0.988885 0.111616 0.123998 N\n0.126667 0.847971 0.200141 N\n0.882045 0.615513 0.355707 N\n0.009827 0.337092 0.357928 N\n0.990171 0.662908 0.642073 N\n0.117953 0.384487 0.644293 N\n0.873331 0.152030 0.799860 N\n0.011115 0.888385 0.876001 N\n0.845213 0.663125 0.060434 O\n0.491115 0.707062 0.079499 O\n0.691240 0.029896 0.101626 O\n0.218229 0.500457 0.126346 O\n0.323788 0.078118 0.168824 O\n0.703402 0.403441 0.187789 O\n0.528813 0.837489 0.342464 O\n0.429853 0.186067 0.358859 O\n0.570149 0.813932 0.641141 O\n0.471189 0.162511 0.657536 O\n0.296599 0.596559 0.812210 O\n0.676214 0.921879 0.831177 O\n0.781767 0.499544 0.873652 O\n0.308762 0.970103 0.898373 O\n0.508884 0.292938 0.920502 O\n0.154786 0.336877 0.939564 O\n0.705785 0.569061 0.049949 Re\n0.495964 0.030824 0.242094 Re\n0.504038 0.969175 0.757905 Re\n0.294214 0.430939 0.950050 Re\n0.843002 0.007929 0.402460 S\n0.301555 0.555841 0.438131 S\n0.698445 0.444159 0.561870 S\n0.156999 0.992071 0.597540 S\n",
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"elements": [
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"density": 3.9668117129394154,
"density_atomic": 0.0843062297263232,
"volume": 640.5220607693645,
"volume_molar": 7.14317409229331,
"formula_full": "Cd2 Re4 H16 C4 S4 N8 O16",
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},
{
"id": "oqmd-1557661",
"created_at": "2022-09-04T15:55:40.010070Z",
"updated_at": "2022-09-04T15:55:40.010103Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.688905 -1.908581 0.000000\n7.688905 1.908581 0.000000\n-1.489503 0.000000 9.369879\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.607345 0.607345 0.440611 Dy\n0.392655 0.392655 0.559389 Dy\n0.192940 0.192940 0.165907 Er\n0.807060 0.807060 0.834093 Er\n0.948915 0.948915 0.233555 Ho\n0.051085 0.051085 0.766445 Ho\n0.093284 0.093284 0.299651 N\n0.906716 0.906716 0.700349 N\n0.461004 0.461004 0.358967 O\n0.538996 0.538996 0.641033 O\n0.364922 0.364922 0.030314 S\n0.635078 0.635078 0.969686 S\n0.785019 0.785019 0.348577 Se\n0.214981 0.214981 0.651423 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.677258879975479,
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"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyHoErSeSNO",
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"formation_energy": -2.4696572436050874,
"spacegroup": 12
},
{
"id": "oqmd-1557742",
"created_at": "2022-09-04T15:55:39.768646Z",
"updated_at": "2022-09-04T15:55:39.768656Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.610804 -1.951901 0.000000\n7.610804 1.951901 0.000000\n-1.658744 0.000000 9.725913\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.051511 0.051511 0.248492 Er\n0.948489 0.948489 0.751508 Er\n0.906067 0.906067 0.183429 N\n0.093933 0.093933 0.816571 N\n0.803841 0.803841 0.324256 Nd\n0.196159 0.196159 0.675744 Nd\n0.540600 0.540600 0.135736 O\n0.459400 0.459400 0.864264 O\n0.214011 0.214011 0.144715 S\n0.785989 0.785989 0.855285 S\n0.624339 0.624339 0.461869 Se\n0.375661 0.375661 0.538131 Se\n0.388971 0.388971 0.051982 Y\n0.611029 0.611029 0.948018 Y\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.222703174093572,
"density_atomic": 0.04844838841556699,
"volume": 288.96730021058136,
"volume_molar": 12.43001254932356,
"formula_full": "Nd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.433276554319374,
"spacegroup": 12
},
{
"id": "oqmd-1558090",
"created_at": "2022-09-04T15:55:39.324463Z",
"updated_at": "2022-09-04T15:55:39.324480Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.808644 -1.960693 0.000000\n7.808644 1.960693 0.000000\n-1.182763 0.000000 9.515233\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.607102 0.607102 0.443697 Dy\n0.392898 0.392898 0.556303 Dy\n0.098672 0.098672 0.310872 N\n0.901328 0.901328 0.689128 N\n0.953275 0.953275 0.226797 Nd\n0.046725 0.046725 0.773203 Nd\n0.464213 0.464213 0.360901 O\n0.535787 0.535787 0.639099 O\n0.366574 0.366574 0.018629 S\n0.633426 0.633426 0.981371 S\n0.786489 0.786489 0.349563 Se\n0.213511 0.213511 0.650437 Se\n0.197681 0.197681 0.171137 Tb\n0.802319 0.802319 0.828863 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.915400446071131,
"density_atomic": 0.04804999986184118,
"volume": 291.3631642092485,
"volume_molar": 12.533071336764918,
"formula_full": "Tb2 Nd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbNdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3276903537955653,
"spacegroup": 12
},
{
"id": "oqmd-1557587",
"created_at": "2022-09-04T15:55:19.606982Z",
"updated_at": "2022-09-04T15:55:19.607010Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.703258 -1.919908 0.000000\n7.703258 1.919908 0.000000\n-1.500266 0.000000 9.429449\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.051610 0.051610 0.264332 Dy\n0.948390 0.948390 0.735668 Dy\n0.394155 0.394155 0.059003 Er\n0.605845 0.605845 0.940997 Er\n0.906975 0.906975 0.195493 N\n0.093025 0.093025 0.804507 N\n0.539030 0.539030 0.138161 O\n0.460970 0.460970 0.861839 O\n0.632870 0.632870 0.468136 S\n0.367130 0.367130 0.531864 S\n0.214853 0.214853 0.147042 Se\n0.785147 0.785147 0.852958 Se\n0.806933 0.806933 0.332972 Tb\n0.193067 0.193067 0.667028 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.498117959947368,
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"volume": 278.91455193215944,
"volume_molar": 11.997590655341385,
"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3709290659384226,
"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": [
"Dy",
"Gd",
"Ho",
"N",
"O",
"S",
"Se"
],
"chemical_system": "Dy-Gd-Ho-N-O-S-Se",
"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
}
]
}