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{
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{
"id": "oqmd-1558210",
"created_at": "2022-09-04T15:55:42.733019Z",
"updated_at": "2022-09-04T15:55:42.733047Z",
"structure_string": "Nd2 Sm2 Er2 Se4 N2 O2\n1.0\n7.884721 -1.973173 0.000000\n7.884721 1.973173 0.000000\n-1.665275 0.000000 9.913735\nEr N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.050121 0.050121 0.249733 Er\n0.949879 0.949879 0.750267 Er\n0.908843 0.908843 0.191883 N\n0.091157 0.091157 0.808117 N\n0.810421 0.810421 0.332432 Nd\n0.189579 0.189579 0.667568 Nd\n0.539019 0.539019 0.137983 O\n0.460981 0.460981 0.862017 O\n0.214749 0.214749 0.149470 Se\n0.625922 0.625922 0.457212 Se\n0.374078 0.374078 0.542788 Se\n0.785251 0.785251 0.850530 Se\n0.391516 0.391516 0.055304 Sm\n0.608484 0.608484 0.944696 Sm\n",
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],
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"density": 6.995703304161509,
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"volume_molar": 13.269105978827055,
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"formula_reduced": "NdSmErSe2NO",
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"spacegroup": 12
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{
"id": "oqmd-1558137",
"created_at": "2022-09-04T15:55:42.118487Z",
"updated_at": "2022-09-04T15:55:42.118514Z",
"structure_string": "Nd2 Gd2 Dy2 Se4 N2 O2\n1.0\n7.866817 -1.973140 0.000000\n7.866817 1.973140 0.000000\n-1.484403 0.000000 9.814153\nDy Gd N Nd O Se\n2 2 2 2 2 4\ndirect\n0.953459 0.953459 0.241131 Dy\n0.046541 0.046541 0.758869 Dy\n0.193064 0.193064 0.167950 Gd\n0.806936 0.806936 0.832050 Gd\n0.095192 0.095192 0.303040 N\n0.904808 0.904808 0.696960 N\n0.611002 0.611002 0.444937 Nd\n0.388998 0.388998 0.555063 Nd\n0.462645 0.462645 0.357428 O\n0.537355 0.537355 0.642572 O\n0.371108 0.371108 0.033180 Se\n0.786197 0.786197 0.342873 Se\n0.213803 0.213803 0.657127 Se\n0.628892 0.628892 0.966820 Se\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"N",
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"O",
"Se"
],
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"density": 7.106117165997748,
"density_atomic": 0.04595029113601173,
"volume": 304.67706849909496,
"volume_molar": 13.105772806040799,
"formula_full": "Nd2 Gd2 Dy2 Se4 N2 O2",
"formula_reduced": "NdGdDySe2NO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1558202",
"created_at": "2022-09-04T15:55:42.712876Z",
"updated_at": "2022-09-04T15:55:42.712904Z",
"structure_string": "Nd2 Ho4 Se2 S2 N2 O2\n1.0\n7.564503 -1.960175 0.000000\n7.564503 1.960175 0.000000\n-0.465781 0.000000 9.423992\nHo N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.215500 0.215500 0.186676 Ho\n0.613712 0.613712 0.454797 Ho\n0.386288 0.386288 0.545203 Ho\n0.784500 0.784500 0.813324 Ho\n0.111692 0.111692 0.330153 N\n0.888308 0.888308 0.669847 N\n0.972092 0.972092 0.221952 Nd\n0.027908 0.027908 0.778048 Nd\n0.471705 0.471705 0.355621 O\n0.528295 0.528295 0.644379 O\n0.794696 0.794696 0.342980 S\n0.205304 0.205304 0.657020 S\n0.623111 0.623111 0.005036 Se\n0.376889 0.376889 0.994964 Se\n",
"nsites": 14,
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"elements": [
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"Nd",
"O",
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"Se"
],
"chemical_system": "Ho-N-Nd-O-S-Se",
"density": 7.309850450699956,
"density_atomic": 0.05009425081237471,
"volume": 279.4731884989405,
"volume_molar": 12.021620569904522,
"formula_full": "Nd2 Ho4 Se2 S2 N2 O2",
"formula_reduced": "NdHo2SeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.455639645271753,
"spacegroup": 12
},
{
"id": "oqmd-1558452",
"created_at": "2022-09-04T15:55:40.894912Z",
"updated_at": "2022-09-04T15:55:40.894921Z",
"structure_string": "Tb2 Gd2 Dy2 Se4 N2 O2\n1.0\n7.780407 -1.954786 0.000000\n7.780407 1.954786 0.000000\n-1.359527 0.000000 9.681044\nDy Gd N O Se Tb\n2 2 2 2 4 2\ndirect\n0.952809 0.952809 0.243077 Dy\n0.047191 0.047191 0.756923 Dy\n0.194472 0.194472 0.172351 Gd\n0.805528 0.805528 0.827649 Gd\n0.095171 0.095171 0.310842 N\n0.904829 0.904829 0.689158 N\n0.462577 0.462577 0.362110 O\n0.537423 0.537423 0.637890 O\n0.372271 0.372271 0.031137 Se\n0.786122 0.786122 0.350844 Se\n0.213878 0.213878 0.649156 Se\n0.627729 0.627729 0.968863 Se\n0.607949 0.607949 0.444257 Tb\n0.392051 0.392051 0.555743 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"N",
"O",
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"Tb"
],
"chemical_system": "Dy-Gd-N-O-Se-Tb",
"density": 7.517814780000993,
"density_atomic": 0.04754165653239119,
"volume": 294.4785903802382,
"volume_molar": 12.667082300544116,
"formula_full": "Tb2 Gd2 Dy2 Se4 N2 O2",
"formula_reduced": "TbGdDySe2NO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1557863",
"created_at": "2022-09-04T15:55:40.907737Z",
"updated_at": "2022-09-04T15:55:40.907767Z",
"structure_string": "Tb2 Sm2 Dy2 Se4 N2 O2\n1.0\n7.789639 -1.973119 0.000000\n7.789639 1.973119 0.000000\n-1.108593 0.000000 9.635584\nDy N O Se Sm Tb\n2 2 2 4 2 2\ndirect\n0.607379 0.607379 0.445489 Dy\n0.392621 0.392621 0.554511 Dy\n0.099068 0.099068 0.316098 N\n0.900932 0.900932 0.683902 N\n0.464605 0.464605 0.361337 O\n0.535395 0.535395 0.638663 O\n0.370621 0.370621 0.019972 Se\n0.787634 0.787634 0.352579 Se\n0.212366 0.212366 0.647421 Se\n0.629379 0.629379 0.980028 Se\n0.956271 0.956271 0.234411 Sm\n0.043729 0.043729 0.765589 Sm\n0.199366 0.199366 0.178112 Tb\n0.800634 0.800634 0.821888 Tb\n",
"nsites": 14,
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"elements": [
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"O",
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"Tb"
],
"chemical_system": "Dy-N-O-Se-Sm-Tb",
"density": 7.396980392241742,
"density_atomic": 0.047266058510131465,
"volume": 296.19563046491606,
"volume_molar": 12.740941279690492,
"formula_full": "Tb2 Sm2 Dy2 Se4 N2 O2",
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"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1558407",
"created_at": "2022-09-04T15:55:42.685103Z",
"updated_at": "2022-09-04T15:55:42.685131Z",
"structure_string": "Tb2 Gd2 Dy2 Se4 N2 O2\n1.0\n7.770915 -1.958547 0.000000\n7.770915 1.958547 0.000000\n-1.201740 0.000000 9.634212\nDy Gd N O Se Tb\n2 2 2 2 4 2\ndirect\n0.392229 0.392229 0.055261 Dy\n0.607771 0.607771 0.944739 Dy\n0.044625 0.044625 0.261194 Gd\n0.955375 0.955375 0.738806 Gd\n0.902266 0.902266 0.186477 N\n0.097734 0.097734 0.813523 N\n0.535818 0.535818 0.138030 O\n0.464182 0.464182 0.861970 O\n0.212737 0.212737 0.148928 Se\n0.628509 0.628509 0.474505 Se\n0.371491 0.371491 0.525495 Se\n0.787263 0.787263 0.851072 Se\n0.802449 0.802449 0.324767 Tb\n0.197551 0.197551 0.675233 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.549062070233204,
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"formula_full": "Tb2 Gd2 Dy2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558602",
"created_at": "2022-09-04T15:55:42.738650Z",
"updated_at": "2022-09-04T15:55:42.738679Z",
"structure_string": "Nd2 Dy2 Y2 Se4 N2 O2\n1.0\n7.811712 -1.972565 0.000000\n7.811712 1.972565 0.000000\n-1.489672 0.000000 9.800418\nDy N Nd O Se Y\n2 2 2 2 4 2\ndirect\n0.394344 0.394344 0.055953 Dy\n0.605656 0.605656 0.944047 Dy\n0.907500 0.907500 0.185278 N\n0.092500 0.092500 0.814722 N\n0.807562 0.807562 0.327886 Nd\n0.192438 0.192438 0.672114 Nd\n0.538721 0.538721 0.133850 O\n0.461279 0.461279 0.866150 O\n0.214615 0.214615 0.143295 Se\n0.625505 0.625505 0.461726 Se\n0.374495 0.374495 0.538274 Se\n0.785385 0.785385 0.856705 Se\n0.050021 0.050021 0.251466 Y\n0.949979 0.949979 0.748534 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Dy-N-Nd-O-Se-Y",
"density": 6.416864208801444,
"density_atomic": 0.046352791555541215,
"volume": 302.03143176878154,
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"formula_full": "Nd2 Dy2 Y2 Se4 N2 O2",
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},
{
"id": "oqmd-1558698",
"created_at": "2022-09-04T15:55:42.967307Z",
"updated_at": "2022-09-04T15:55:42.967331Z",
"structure_string": "Tb2 Gd2 Y2 Se4 N2 O2\n1.0\n7.778836 -1.959151 0.000000\n7.778836 1.959151 0.000000\n-1.215314 0.000000 9.633733\nGd N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.955413 0.955413 0.238646 Gd\n0.044587 0.044587 0.761354 Gd\n0.097900 0.097900 0.312880 N\n0.902100 0.902100 0.687120 N\n0.463749 0.463749 0.361260 O\n0.536251 0.536251 0.638740 O\n0.371377 0.371377 0.025443 Se\n0.787174 0.787174 0.350789 Se\n0.212826 0.212826 0.649211 Se\n0.628623 0.628623 0.974557 Se\n0.197500 0.197500 0.174602 Tb\n0.802500 0.802500 0.825398 Tb\n0.608330 0.608330 0.444743 Y\n0.391670 0.391670 0.555257 Y\n",
"nsites": 14,
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],
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"formula_full": "Tb2 Gd2 Y2 Se4 N2 O2",
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"formation_energy": -2.271156804769848,
"spacegroup": 12
},
{
"id": "oqmd-1558223",
"created_at": "2022-09-04T15:55:43.047269Z",
"updated_at": "2022-09-04T15:55:43.047307Z",
"structure_string": "Tb2 Nd2 Gd2 Se4 N2 O2\n1.0\n7.867018 -1.982601 0.000000\n7.867018 1.982601 0.000000\n-1.531543 0.000000 9.882671\nGd N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.393391 0.393391 0.055498 Gd\n0.606609 0.606609 0.944502 Gd\n0.907752 0.907752 0.187188 N\n0.092248 0.092248 0.812812 N\n0.808230 0.808230 0.328426 Nd\n0.191770 0.191770 0.671574 Nd\n0.538729 0.538729 0.135363 O\n0.461271 0.461271 0.864637 O\n0.214768 0.214768 0.145287 Se\n0.627041 0.627041 0.461804 Se\n0.372959 0.372959 0.538196 Se\n0.785232 0.785232 0.854713 Se\n0.050154 0.050154 0.252092 Tb\n0.949846 0.949846 0.747908 Tb\n",
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},
{
"id": "oqmd-1558323",
"created_at": "2022-09-04T15:55:42.687565Z",
"updated_at": "2022-09-04T15:55:42.687590Z",
"structure_string": "Gd2 Dy2 Tm2 S4 N2 O2\n1.0\n7.528667 -1.911606 0.000000\n7.528667 1.911606 0.000000\n-1.456863 0.000000 9.339685\nDy Gd N O S Tm\n2 2 2 2 4 2\ndirect\n0.800730 0.800730 0.324959 Dy\n0.199270 0.199270 0.675041 Dy\n0.051815 0.051815 0.265989 Gd\n0.948185 0.948185 0.734011 Gd\n0.903230 0.903230 0.189001 N\n0.096770 0.096770 0.810999 N\n0.539502 0.539502 0.137067 O\n0.460498 0.460498 0.862933 O\n0.214966 0.214966 0.148015 S\n0.634702 0.634702 0.475092 S\n0.365298 0.365298 0.524908 S\n0.785034 0.785034 0.851985 S\n0.390320 0.390320 0.055161 Tm\n0.609680 0.609680 0.944839 Tm\n",
"nsites": 14,
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"elements": [
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"O",
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],
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"density": 7.200042711571019,
"density_atomic": 0.052077405283720894,
"volume": 268.8305979095376,
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"formula_full": "Gd2 Dy2 Tm2 S4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558019",
"created_at": "2022-09-04T15:55:40.923930Z",
"updated_at": "2022-09-04T15:55:40.923954Z",
"structure_string": "Nd2 Gd2 Er2 Se4 N2 O2\n1.0\n7.797786 -1.981750 0.000000\n7.797786 1.981750 0.000000\n-0.784394 0.000000 9.598355\nEr Gd N Nd O Se\n2 2 2 2 2 4\ndirect\n0.795464 0.795464 0.321957 Er\n0.204536 0.204536 0.678043 Er\n0.389642 0.389642 0.051840 Gd\n0.610358 0.610358 0.948160 Gd\n0.894935 0.894935 0.182888 N\n0.105065 0.105065 0.817112 N\n0.035657 0.035657 0.274365 Nd\n0.964343 0.964343 0.725635 Nd\n0.531466 0.531466 0.143070 O\n0.468534 0.468534 0.856930 O\n0.209597 0.209597 0.155611 Se\n0.628367 0.628367 0.491240 Se\n0.371633 0.371633 0.508760 Se\n0.790403 0.790403 0.844389 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.351635755417204,
"density_atomic": 0.04719337669224296,
"volume": 296.6517969522859,
"volume_molar": 12.760563413954321,
"formula_full": "Nd2 Gd2 Er2 Se4 N2 O2",
"formula_reduced": "NdGdErSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.3499854248174654,
"spacegroup": 12
},
{
"id": "oqmd-1557963",
"created_at": "2022-09-04T15:55:42.054306Z",
"updated_at": "2022-09-04T15:55:42.054333Z",
"structure_string": "Tb2 Dy2 Ho2 S4 N2 O2\n1.0\n7.548594 -1.909720 0.000000\n7.548594 1.909720 0.000000\n-1.509247 0.000000 9.366595\nDy Ho N O S Tb\n2 2 2 2 4 2\ndirect\n0.198639 0.198639 0.172358 Dy\n0.801361 0.801361 0.827642 Dy\n0.610858 0.610858 0.444753 Ho\n0.389142 0.389142 0.555247 Ho\n0.096536 0.096536 0.307656 N\n0.903464 0.903464 0.692344 N\n0.460724 0.460724 0.361595 O\n0.539276 0.539276 0.638405 O\n0.365527 0.365527 0.027477 S\n0.785368 0.785368 0.348776 S\n0.214632 0.214632 0.651224 S\n0.634473 0.634473 0.972523 S\n0.948533 0.948533 0.235111 Tb\n0.051467 0.051467 0.764889 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.138840159922875,
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"volume_molar": 11.616368181371872,
"formula_full": "Tb2 Dy2 Ho2 S4 N2 O2",
"formula_reduced": "TbDyHoS2NO",
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"spacegroup": 12
}
]
}