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{
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{
"id": "oqmd-109072",
"created_at": "2022-09-04T15:33:35.703399Z",
"updated_at": "2022-09-04T15:33:35.703426Z",
"structure_string": "Ag2 H28 C6 S6 N12 Cl2 O2\n1.0\n6.026220 -0.027725 0.014642\n-2.203315 9.591898 0.038584\n-0.419035 -1.979928 10.660728\nAg C Cl H N O S\n2 6 2 28 12 2 6\ndirect\n0.625195 0.534105 0.388518 Ag\n0.374806 0.465894 0.611482 Ag\n0.686296 0.693004 0.142310 C\n0.889646 0.315460 0.205419 C\n0.582429 0.184114 0.453797 C\n0.417571 0.815887 0.546203 C\n0.110353 0.684540 0.794582 C\n0.313704 0.306996 0.857689 C\n0.234453 0.954138 0.103910 Cl\n0.765547 0.045863 0.896090 Cl\n0.651882 0.220779 0.059134 H\n0.807171 0.881294 0.080330 H\n0.980367 0.150034 0.092799 H\n0.519862 0.847934 0.115903 H\n0.030042 0.732566 0.120741 H\n0.596141 0.371467 0.153972 H\n0.916689 0.579572 0.181778 H\n0.166401 0.232430 0.226906 H\n0.059249 0.958570 0.279728 H\n0.506823 0.060264 0.281251 H\n0.740754 0.030643 0.367176 H\n0.318519 0.711401 0.368174 H\n0.112659 0.064602 0.404996 H\n0.167899 0.841270 0.422788 H\n0.832101 0.158729 0.577211 H\n0.887341 0.935398 0.595005 H\n0.681480 0.288599 0.631825 H\n0.259246 0.969356 0.632824 H\n0.493175 0.939735 0.718749 H\n0.940752 0.041430 0.720271 H\n0.833599 0.767570 0.773093 H\n0.083311 0.420428 0.818223 H\n0.403858 0.628533 0.846027 H\n0.969958 0.267434 0.879260 H\n0.480138 0.152066 0.884096 H\n0.019633 0.849967 0.907201 H\n0.192829 0.118705 0.919670 H\n0.348118 0.779221 0.940867 H\n0.668597 0.814702 0.107119 N\n0.692900 0.297846 0.137125 N\n0.888972 0.659744 0.138353 N\n0.026211 0.228755 0.169548 N\n0.609029 0.081465 0.362501 N\n0.284009 0.782993 0.440581 N\n0.715991 0.217006 0.559419 N\n0.390971 0.918536 0.637499 N\n0.973790 0.771245 0.830451 N\n0.111028 0.340256 0.861645 N\n0.307098 0.702153 0.862875 N\n0.331405 0.185298 0.892881 N\n0.013157 0.970492 0.366813 O\n0.986845 0.029509 0.633187 O\n0.447026 0.583675 0.185092 S\n0.973956 0.444536 0.335651 S\n0.367827 0.270889 0.430571 S\n0.632173 0.729111 0.569429 S\n0.026044 0.555464 0.664349 S\n0.552973 0.416324 0.814908 S\n",
"nsites": 58,
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"elements": [
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"C",
"Cl",
"H",
"N",
"O",
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],
"chemical_system": "Ag-C-Cl-H-N-O-S",
"density": 2.1004858719804576,
"density_atomic": 0.09413243801641237,
"volume": 616.1531691114541,
"volume_molar": 6.397519162257345,
"formula_full": "Ag2 H28 C6 S6 N12 Cl2 O2",
"formula_reduced": "AgH14C3S3N6ClO",
"formula_anonymous": "ABCD3E3F6G14",
"formation_energy": -0.443407090730257,
"spacegroup": 2
},
{
"id": "oqmd-1557618",
"created_at": "2022-09-04T15:55:46.932162Z",
"updated_at": "2022-09-04T15:55:46.932172Z",
"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.815518 -1.930607 0.000000\n7.815518 1.930607 0.000000\n-1.651278 0.000000 9.580810\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.809954 0.809954 0.341102 Dy\n0.190046 0.190046 0.658898 Dy\n0.051672 0.051672 0.266652 Er\n0.948328 0.948328 0.733348 Er\n0.908594 0.908594 0.209494 N\n0.091406 0.091406 0.790506 N\n0.389961 0.389961 0.059242 Nd\n0.610039 0.610039 0.940758 Nd\n0.540259 0.540259 0.145889 O\n0.459741 0.459741 0.854111 O\n0.633846 0.633846 0.464923 S\n0.366154 0.366154 0.535077 S\n0.215450 0.215450 0.160588 Se\n0.784550 0.784550 0.839412 Se\n",
"nsites": 14,
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"elements": [
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"Er",
"N",
"Nd",
"O",
"S",
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],
"chemical_system": "Dy-Er-N-Nd-O-S-Se",
"density": 7.064688360772128,
"density_atomic": 0.048422161093972384,
"volume": 289.1238161144924,
"volume_molar": 12.436745126498785,
"formula_full": "Nd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.418603313128898,
"spacegroup": 12
},
{
"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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"Ho",
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"density": 7.677258879975479,
"density_atomic": 0.05090834356005855,
"volume": 275.0040370785912,
"volume_molar": 11.829378720396681,
"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyHoErSeSNO",
"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557215",
"created_at": "2022-09-04T15:55:46.240038Z",
"updated_at": "2022-09-04T15:55:46.240058Z",
"structure_string": "Tb2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.710112 -1.923302 0.000000\n7.710112 1.923302 0.000000\n-1.455483 0.000000 9.441172\nHo N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.393637 0.393637 0.059167 Ho\n0.606363 0.606363 0.940833 Ho\n0.906247 0.906247 0.195915 N\n0.093753 0.093753 0.804085 N\n0.538965 0.538965 0.139222 O\n0.461035 0.461035 0.860778 O\n0.634120 0.634120 0.470345 S\n0.365880 0.365880 0.529655 S\n0.214736 0.214736 0.148664 Se\n0.785264 0.785264 0.851336 Se\n0.051062 0.051062 0.266224 Tb\n0.948938 0.948938 0.733776 Tb\n0.806050 0.806050 0.332669 Y\n0.193950 0.193950 0.667331 Y\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.568439159996473,
"density_atomic": 0.04999930415480303,
"volume": 280.0038967873342,
"volume_molar": 12.044449141441703,
"formula_full": "Tb2 Y2 Ho2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557370",
"created_at": "2022-09-04T15:55:46.128959Z",
"updated_at": "2022-09-04T15:55:46.128975Z",
"structure_string": "Tb2 Nd2 Y2 Se2 S2 N2 O2\n1.0\n7.676813 -1.963583 0.000000\n7.676813 1.963583 0.000000\n-1.465583 0.000000 9.687076\nN Nd O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.099113 0.099113 0.306575 N\n0.900887 0.900887 0.693425 N\n0.615277 0.615277 0.448770 Nd\n0.384723 0.384723 0.551230 Nd\n0.462654 0.462654 0.356016 O\n0.537346 0.537346 0.643984 O\n0.786874 0.786874 0.340271 S\n0.213126 0.213126 0.659729 S\n0.370160 0.370160 0.026063 Se\n0.629840 0.629840 0.973937 Se\n0.953496 0.953496 0.237689 Tb\n0.046504 0.046504 0.762311 Tb\n0.200427 0.200427 0.174786 Y\n0.799573 0.799573 0.825214 Y\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Nd2 Y2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557234",
"created_at": "2022-09-04T15:55:45.572208Z",
"updated_at": "2022-09-04T15:55:45.572226Z",
"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.621793 -1.960372 0.000000\n7.621793 1.960372 0.000000\n-1.571025 0.000000 9.706043\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.390452 0.390452 0.051785 Ho\n0.609548 0.609548 0.948215 Ho\n0.904756 0.904756 0.180154 N\n0.095244 0.095244 0.819846 N\n0.801739 0.801739 0.320534 Nd\n0.198261 0.198261 0.679466 Nd\n0.539270 0.539270 0.134299 O\n0.460730 0.460730 0.865701 O\n0.213386 0.213386 0.142763 S\n0.786614 0.786614 0.857237 S\n0.625096 0.625096 0.466312 Se\n0.374904 0.374904 0.533688 Se\n0.050836 0.050836 0.251464 Y\n0.949164 0.949164 0.748536 Y\n",
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},
{
"id": "oqmd-1557727",
"created_at": "2022-09-04T15:55:41.117992Z",
"updated_at": "2022-09-04T15:55:41.118021Z",
"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.779006 -1.949896 0.000000\n7.779006 1.949896 0.000000\n-1.156544 0.000000 9.453431\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.198330 0.198330 0.172959 Dy\n0.801670 0.801670 0.827041 Dy\n0.605758 0.605758 0.442035 Er\n0.394242 0.394242 0.557965 Er\n0.097900 0.097900 0.311090 N\n0.902100 0.902100 0.688910 N\n0.952004 0.952004 0.226105 Nd\n0.047996 0.047996 0.773895 Nd\n0.463407 0.463407 0.362135 O\n0.536593 0.536593 0.637865 O\n0.364590 0.364590 0.017887 S\n0.635410 0.635410 0.982113 S\n0.785964 0.785964 0.353071 Se\n0.214036 0.214036 0.646929 Se\n",
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"elements": [
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"formula_full": "Nd2 Dy2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558166",
"created_at": "2022-09-04T15:55:41.489066Z",
"updated_at": "2022-09-04T15:55:41.489082Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.846593 -1.939513 0.000000\n7.846593 1.939513 0.000000\n-1.700913 0.000000 9.630635\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.947531 0.947531 0.235547 Ho\n0.052469 0.052469 0.764453 Ho\n0.090701 0.090701 0.292704 N\n0.909299 0.909299 0.707296 N\n0.609631 0.609631 0.441125 Nd\n0.390369 0.390369 0.558875 Nd\n0.459596 0.459596 0.355540 O\n0.540404 0.540404 0.644460 O\n0.365524 0.365524 0.035828 S\n0.634476 0.634476 0.964172 S\n0.783615 0.783615 0.340821 Se\n0.216385 0.216385 0.659179 Se\n0.188610 0.188610 0.159863 Tb\n0.811390 0.811390 0.840137 Tb\n",
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"elements": [
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"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557714",
"created_at": "2022-09-04T15:55:41.050656Z",
"updated_at": "2022-09-04T15:55:41.050679Z",
"structure_string": "Gd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.716132 -1.927614 0.000000\n7.716132 1.927614 0.000000\n-1.398056 0.000000 9.431652\nEr Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.393957 0.393957 0.059113 Er\n0.606043 0.606043 0.940887 Er\n0.050997 0.050997 0.266644 Gd\n0.949003 0.949003 0.733356 Gd\n0.905631 0.905631 0.194203 N\n0.094369 0.094369 0.805797 N\n0.538514 0.538514 0.137801 O\n0.461486 0.461486 0.862199 O\n0.634963 0.634963 0.471065 S\n0.365037 0.365037 0.528935 S\n0.214957 0.214957 0.146945 Se\n0.785043 0.785043 0.853055 Se\n0.805195 0.805195 0.331531 Y\n0.194805 0.194805 0.668469 Y\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.562976124838782,
"density_atomic": 0.04989885169035825,
"volume": 280.5675787265694,
"volume_molar": 12.068696084169876,
"formula_full": "Gd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdYErSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-114156",
"created_at": "2022-09-04T15:33:16.186288Z",
"updated_at": "2022-09-04T15:33:16.186316Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.697225 0.000000 -0.001953\n0.000000 15.483528 0.000000\n-2.375263 0.000000 7.712458\nC Cl H N O P Zn\n4 4 20 4 12 4 4\ndirect\n0.906366 0.074108 0.185623 C\n0.093633 0.574108 0.314376 C\n0.906366 0.425892 0.685623 C\n0.093634 0.925892 0.814376 C\n0.443615 0.416561 0.119570 Cl\n0.556387 0.916561 0.380431 Cl\n0.443613 0.083439 0.619570 Cl\n0.556387 0.583439 0.880431 Cl\n0.051207 0.636581 0.078013 H\n0.729840 0.039142 0.090007 H\n0.289866 0.553074 0.119601 H\n0.394378 0.648513 0.217914 H\n0.086192 0.027974 0.242383 H\n0.913808 0.527974 0.257618 H\n0.605624 0.148513 0.282087 H\n0.710134 0.053074 0.380400 H\n0.270160 0.539142 0.409994 H\n0.948793 0.136581 0.421987 H\n0.051205 0.863419 0.578013 H\n0.729840 0.460858 0.590007 H\n0.289866 0.946926 0.619601 H\n0.394376 0.851487 0.717914 H\n0.086192 0.472026 0.742382 H\n0.913808 0.972026 0.757618 H\n0.605623 0.351487 0.782086 H\n0.710134 0.446927 0.880399 H\n0.270160 0.960858 0.909994 H\n0.948794 0.363419 0.921988 H\n0.213565 0.605662 0.174707 N\n0.786434 0.105662 0.325294 N\n0.213566 0.894338 0.674707 N\n0.786435 0.394338 0.825294 N\n0.208253 0.778722 0.011607 O\n0.793605 0.883523 0.034063 O\n0.273417 0.208527 0.235645 O\n0.726582 0.708527 0.264354 O\n0.206394 0.383523 0.465936 O\n0.791746 0.278723 0.488392 O\n0.208253 0.721277 0.511607 O\n0.793605 0.616477 0.534063 O\n0.273417 0.291473 0.735645 O\n0.726583 0.791473 0.764354 O\n0.206395 0.116477 0.965936 O\n0.791747 0.221277 0.988393 O\n0.049214 0.162038 0.083287 P\n0.950788 0.662038 0.416714 P\n0.049214 0.337962 0.583287 P\n0.950786 0.837962 0.916714 P\n0.583003 0.822342 0.175516 Zn\n0.416999 0.322342 0.324485 Zn\n0.583001 0.677658 0.675516 Zn\n0.416999 0.177658 0.824485 Zn\n",
"nsites": 52,
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"elements": [
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"O",
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],
"chemical_system": "C-Cl-H-N-O-P-Zn",
"density": 2.4975763777549966,
"density_atomic": 0.09271603679513016,
"volume": 560.8522732146297,
"volume_molar": 6.495252567047072,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
"formation_energy": -1.15144532584459,
"spacegroup": 14
},
{
"id": "oqmd-1557795",
"created_at": "2022-09-04T15:55:40.456328Z",
"updated_at": "2022-09-04T15:55:40.456342Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.694287 -1.908765 0.000000\n7.694287 1.908765 0.000000\n-1.544540 0.000000 9.406894\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.393001 0.393001 0.059892 Dy\n0.606999 0.606999 0.940108 Dy\n0.051968 0.051968 0.264449 Er\n0.948032 0.948032 0.735551 Er\n0.808261 0.808261 0.335276 Ho\n0.191739 0.191739 0.664724 Ho\n0.907719 0.907719 0.200415 N\n0.092281 0.092281 0.799585 N\n0.539809 0.539809 0.140540 O\n0.460191 0.460191 0.859460 O\n0.633737 0.633737 0.467227 S\n0.366263 0.366263 0.532773 S\n0.215233 0.215233 0.151379 Se\n0.784767 0.784767 0.848621 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Dy",
"Er",
"Ho",
"N",
"O",
"S",
"Se"
],
"chemical_system": "Dy-Er-Ho-N-O-S-Se",
"density": 7.640964188116951,
"density_atomic": 0.05066767137856421,
"volume": 276.31031028441794,
"volume_molar": 11.88556844265743,
"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4705223371765155,
"spacegroup": 12
},
{
"id": "oqmd-1557684",
"created_at": "2022-09-04T15:55:40.804703Z",
"updated_at": "2022-09-04T15:55:40.804726Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.844434 -1.938835 0.000000\n7.844434 1.938835 0.000000\n-1.715815 0.000000 9.647588\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.051746 0.051746 0.263551 Er\n0.948254 0.948254 0.736449 Er\n0.810750 0.810750 0.341136 Gd\n0.189250 0.189250 0.658864 Gd\n0.909220 0.909220 0.207642 N\n0.090780 0.090780 0.792358 N\n0.390324 0.390324 0.059065 Nd\n0.609676 0.609676 0.940935 Nd\n0.540010 0.540010 0.144840 O\n0.459990 0.459990 0.855160 O\n0.632652 0.632652 0.462573 S\n0.367348 0.367348 0.537427 S\n0.215479 0.215479 0.158713 Se\n0.784521 0.784521 0.841287 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Er",
"Gd",
"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Er-Gd-N-Nd-O-S-Se",
"density": 6.900849499782038,
"density_atomic": 0.04770641995876425,
"volume": 293.4615511308773,
"volume_molar": 12.623334061129142,
"formula_full": "Nd2 Gd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdGdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.412701862533659,
"spacegroup": 12
}
]
}