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{
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{
"id": "oqmd-1488001",
"created_at": "2022-09-04T15:53:03.729664Z",
"updated_at": "2022-09-04T15:53:03.729688Z",
"structure_string": "Cs2 Rb2 Si2 Se2 S2 O2\n1.0\n6.954235 0.000000 0.000000\n3.252180 6.727366 0.000000\n3.231840 0.450234 7.914852\nCs O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.757675 0.153128 0.340519 Cs\n0.242325 0.846872 0.659481 Cs\n0.833447 0.497253 0.489527 O\n0.166553 0.502747 0.510473 O\n0.602787 0.715203 0.120107 Rb\n0.397213 0.284797 0.879893 Rb\n0.279933 0.160752 0.283856 S\n0.720067 0.839248 0.716144 S\n0.109400 0.684889 0.135598 Se\n0.890600 0.315111 0.864402 Se\n0.102380 0.456002 0.351853 Si\n0.897620 0.543998 0.648147 Si\n",
"nsites": 12,
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],
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"density_atomic": 0.032407388035649826,
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"volume_molar": 18.5826168816053,
"formula_full": "Cs2 Rb2 Si2 Se2 S2 O2",
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{
"id": "oqmd-1558254",
"created_at": "2022-09-04T15:55:39.787167Z",
"updated_at": "2022-09-04T15:55:39.787202Z",
"structure_string": "Nd2 Ho2 Er2 Se4 N2 O2\n1.0\n7.826355 -1.955813 0.000000\n7.826355 1.955813 0.000000\n-1.435910 0.000000 9.711478\nEr Ho N Nd O Se\n2 2 2 2 2 4\ndirect\n0.193776 0.193776 0.168690 Er\n0.806224 0.806224 0.831310 Er\n0.954849 0.954849 0.237724 Ho\n0.045151 0.045151 0.762276 Ho\n0.096157 0.096157 0.300305 N\n0.903843 0.903843 0.699695 N\n0.611569 0.611569 0.444545 Nd\n0.388431 0.388431 0.555455 Nd\n0.462898 0.462898 0.355082 O\n0.537102 0.537102 0.644918 O\n0.369119 0.369119 0.029692 Se\n0.786289 0.786289 0.338936 Se\n0.213711 0.213711 0.661064 Se\n0.630881 0.630881 0.970308 Se\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"N",
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],
"chemical_system": "Er-Ho-N-Nd-O-Se",
"density": 7.421277730849555,
"density_atomic": 0.04708969065291964,
"volume": 297.3049898158967,
"volume_molar": 12.788660695154975,
"formula_full": "Nd2 Ho2 Er2 Se4 N2 O2",
"formula_reduced": "NdHoErSe2NO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1487934",
"created_at": "2022-09-04T15:53:03.732269Z",
"updated_at": "2022-09-04T15:53:03.732295Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.951229 0.000000 0.000000\n3.196954 6.528455 0.000000\n3.045097 0.823574 7.362978\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.557477 0.643467 0.136040 K\n0.442523 0.356533 0.863960 K\n0.183900 0.604866 0.140442 O\n0.816100 0.395134 0.859558 O\n0.836808 0.003808 0.275428 Rb\n0.163192 0.996192 0.724572 Rb\n0.772383 0.529910 0.462552 S\n0.227617 0.470090 0.537448 S\n0.289304 0.110575 0.257832 Se\n0.710696 0.889425 0.742168 Se\n0.132892 0.442346 0.311078 Si\n0.867108 0.557654 0.688922 Si\n",
"nsites": 12,
"nelements": 6,
"elements": [
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"Rb",
"S",
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"Si"
],
"chemical_system": "K-O-Rb-S-Se-Si",
"density": 2.7797694580370766,
"density_atomic": 0.035913334635292046,
"volume": 334.1377268878729,
"volume_molar": 16.76853687121006,
"formula_full": "K2 Rb2 Si2 Se2 S2 O2",
"formula_reduced": "KRbSiSeSO",
"formula_anonymous": "ABCDEF",
"formation_energy": -1.545710487482019,
"spacegroup": 2
},
{
"id": "oqmd-1557708",
"created_at": "2022-09-04T15:55:40.032193Z",
"updated_at": "2022-09-04T15:55:40.032213Z",
"structure_string": "Tb2 Gd2 Er2 S4 N2 O2\n1.0\n7.571303 -1.910514 0.000000\n7.571303 1.910514 0.000000\n-1.556840 0.000000 9.369451\nEr Gd N O S Tb\n2 2 2 2 4 2\ndirect\n0.197615 0.197615 0.170565 Er\n0.802385 0.802385 0.829435 Er\n0.611906 0.611906 0.444115 Gd\n0.388094 0.388094 0.555885 Gd\n0.095736 0.095736 0.301788 N\n0.904264 0.904264 0.698212 N\n0.459959 0.459959 0.359195 O\n0.540041 0.540041 0.640805 O\n0.363008 0.363008 0.026584 S\n0.784503 0.784503 0.344525 S\n0.215497 0.215497 0.655475 S\n0.636992 0.636992 0.973416 S\n0.947412 0.947412 0.232210 Tb\n0.052588 0.052588 0.767790 Tb\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Er-Gd-N-O-S-Tb",
"density": 7.076509065938858,
"density_atomic": 0.051649134039767626,
"volume": 271.05972365810817,
"volume_molar": 11.659712930255926,
"formula_full": "Tb2 Gd2 Er2 S4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558263",
"created_at": "2022-09-04T15:55:39.943993Z",
"updated_at": "2022-09-04T15:55:39.944024Z",
"structure_string": "Gd2 Dy2 Ho2 S4 N2 O2\n1.0\n7.560500 -1.915543 0.000000\n7.560500 1.915543 0.000000\n-1.494244 0.000000 9.370280\nDy Gd Ho N O S\n2 2 2 2 2 4\ndirect\n0.801085 0.801085 0.326398 Dy\n0.198915 0.198915 0.673602 Dy\n0.051843 0.051843 0.266467 Gd\n0.948157 0.948157 0.733533 Gd\n0.389359 0.389359 0.055040 Ho\n0.610641 0.610641 0.944960 Ho\n0.903255 0.903255 0.191424 N\n0.096745 0.096745 0.808576 N\n0.539556 0.539556 0.138618 O\n0.460444 0.460444 0.861382 O\n0.214926 0.214926 0.150247 S\n0.635074 0.635074 0.474530 S\n0.364926 0.364926 0.525470 S\n0.785074 0.785074 0.849753 S\n",
"nsites": 14,
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"elements": [
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"Ho",
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],
"chemical_system": "Dy-Gd-Ho-N-O-S",
"density": 7.082636423774858,
"density_atomic": 0.05158257856166302,
"volume": 271.40946401630686,
"volume_molar": 11.67475711358825,
"formula_full": "Gd2 Dy2 Ho2 S4 N2 O2",
"formula_reduced": "GdDyHoS2NO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1558252",
"created_at": "2022-09-04T15:55:39.771535Z",
"updated_at": "2022-09-04T15:55:39.771554Z",
"structure_string": "Tb2 Nd2 Er2 Se4 N2 O2\n1.0\n7.769066 -1.980811 0.000000\n7.769066 1.980811 0.000000\n-0.662537 0.000000 9.552395\nEr N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.607608 0.607608 0.448198 Er\n0.392392 0.392392 0.551802 Er\n0.104161 0.104161 0.324656 N\n0.895839 0.895839 0.675344 N\n0.964389 0.964389 0.227476 Nd\n0.035611 0.035611 0.772524 Nd\n0.468478 0.468478 0.359628 O\n0.531522 0.531522 0.640372 O\n0.374956 0.374956 0.007242 Se\n0.790529 0.790529 0.350679 Se\n0.209471 0.209471 0.649321 Se\n0.625044 0.625044 0.992758 Se\n0.205300 0.205300 0.180774 Tb\n0.794700 0.794700 0.819226 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
"chemical_system": "Er-N-Nd-O-Se-Tb",
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"density_atomic": 0.04761830335575045,
"volume": 294.0045951534168,
"volume_molar": 12.646693257862069,
"formula_full": "Tb2 Nd2 Er2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558259",
"created_at": "2022-09-04T15:55:39.897350Z",
"updated_at": "2022-09-04T15:55:39.897358Z",
"structure_string": "Nd2 Gd2 Dy2 S4 N2 O2\n1.0\n7.663713 -1.935694 0.000000\n7.663713 1.935694 0.000000\n-1.690402 0.000000 9.557312\nDy Gd N Nd O S\n2 2 2 2 2 4\ndirect\n0.947730 0.947730 0.233997 Dy\n0.052270 0.052270 0.766003 Dy\n0.196184 0.196184 0.165603 Gd\n0.803816 0.803816 0.834397 Gd\n0.094330 0.094330 0.297568 N\n0.905670 0.905670 0.702432 N\n0.613688 0.613688 0.445414 Nd\n0.386312 0.386312 0.554586 Nd\n0.459812 0.459812 0.355097 O\n0.540188 0.540188 0.644903 O\n0.365986 0.365986 0.031907 S\n0.785390 0.785390 0.340473 S\n0.214610 0.214610 0.659527 S\n0.634014 0.634014 0.968093 S\n",
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"density": 6.536891638452721,
"density_atomic": 0.04937263885345207,
"volume": 283.5578637300473,
"volume_molar": 12.197324064194596,
"formula_full": "Nd2 Gd2 Dy2 S4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557520",
"created_at": "2022-09-04T15:55:49.137535Z",
"updated_at": "2022-09-04T15:55:49.137562Z",
"structure_string": "Nd2 Er4 Se2 S2 N2 O2\n1.0\n7.818693 -1.922798 0.000000\n7.818693 1.922798 0.000000\n-1.658599 0.000000 9.539886\nEr N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.190311 0.190311 0.159909 Er\n0.948700 0.948700 0.232163 Er\n0.051300 0.051300 0.767837 Er\n0.809689 0.809689 0.840091 Er\n0.091774 0.091774 0.289599 N\n0.908226 0.908226 0.710401 N\n0.610138 0.610138 0.440232 Nd\n0.389862 0.389862 0.559768 Nd\n0.460103 0.460103 0.353503 O\n0.539897 0.539897 0.646497 O\n0.364628 0.364628 0.032852 S\n0.635372 0.635372 0.967148 S\n0.784368 0.784368 0.338268 Se\n0.215632 0.215632 0.661732 Se\n",
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"density": 7.176016447137079,
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"volume": 286.8408516793711,
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"formula_full": "Nd2 Er4 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557719",
"created_at": "2022-09-04T15:55:39.920022Z",
"updated_at": "2022-09-04T15:55:39.920057Z",
"structure_string": "Y4 Er2 Se2 S2 N2 O2\n1.0\n7.714681 -1.915269 0.000000\n7.714681 1.915269 0.000000\n-1.543269 0.000000 9.433307\nEr N O S Se Y\n2 2 2 2 2 4\ndirect\n0.051509 0.051509 0.263839 Er\n0.948491 0.948491 0.736161 Er\n0.907721 0.907721 0.200242 N\n0.092279 0.092279 0.799758 N\n0.539782 0.539782 0.141205 O\n0.460218 0.460218 0.858795 O\n0.633606 0.633606 0.465906 S\n0.366394 0.366394 0.534094 S\n0.214697 0.214697 0.150150 Se\n0.785303 0.785303 0.849850 Se\n0.392740 0.392740 0.059611 Y\n0.807561 0.807561 0.335602 Y\n0.192439 0.192439 0.664398 Y\n0.607260 0.607260 0.940389 Y\n",
"nsites": 14,
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"formula_full": "Y4 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1488200",
"created_at": "2022-09-04T15:53:02.872784Z",
"updated_at": "2022-09-04T15:53:02.872813Z",
"structure_string": "Rb2 Tl2 Ge2 Se2 S2 O2\n1.0\n6.790899 0.000000 0.000000\n3.034270 6.649056 0.000000\n2.947155 0.439800 7.675316\nGe O Rb S Se Tl\n2 2 2 2 2 2\ndirect\n0.108703 0.466649 0.331028 Ge\n0.891297 0.533351 0.668972 Ge\n0.831918 0.468671 0.489222 O\n0.168082 0.531329 0.510778 O\n0.786591 0.139149 0.339632 Rb\n0.213409 0.860851 0.660368 Rb\n0.082283 0.694742 0.117661 S\n0.917717 0.305258 0.882339 S\n0.333292 0.135061 0.251538 Se\n0.666708 0.864939 0.748462 Se\n0.603428 0.676962 0.116860 Tl\n0.396572 0.323038 0.883140 Tl\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.690963071895865,
"density_atomic": 0.03462563280878506,
"volume": 346.5640632842214,
"volume_molar": 17.392146428792742,
"formula_full": "Rb2 Tl2 Ge2 Se2 S2 O2",
"formula_reduced": "RbTlGeSeSO",
"formula_anonymous": "ABCDEF",
"formation_energy": -1.0795264499820192,
"spacegroup": 2
},
{
"id": "oqmd-1557748",
"created_at": "2022-09-04T15:55:39.781526Z",
"updated_at": "2022-09-04T15:55:39.781547Z",
"structure_string": "Tb2 Y2 Er2 S4 N2 O2\n1.0\n7.545334 -1.908695 0.000000\n7.545334 1.908695 0.000000\n-1.564597 0.000000 9.363394\nEr N O S Tb Y\n2 2 2 4 2 2\ndirect\n0.390018 0.390018 0.055569 Er\n0.609982 0.609982 0.944431 Er\n0.904528 0.904528 0.191718 N\n0.095472 0.095472 0.808282 N\n0.540304 0.540304 0.137525 O\n0.459696 0.459696 0.862475 O\n0.215157 0.215157 0.148527 S\n0.633783 0.633783 0.470377 S\n0.366217 0.366217 0.529623 S\n0.784843 0.784843 0.851473 S\n0.802400 0.802400 0.327201 Tb\n0.197600 0.197600 0.672799 Tb\n0.053056 0.053056 0.263010 Y\n0.946944 0.946944 0.736990 Y\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
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"density": 6.2706364114923,
"density_atomic": 0.05190984557648833,
"volume": 269.69835576511633,
"volume_molar": 11.601153293986343,
"formula_full": "Tb2 Y2 Er2 S4 N2 O2",
"formula_reduced": "TbYErS2NO",
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},
{
"id": "oqmd-1557441",
"created_at": "2022-09-04T15:55:49.141385Z",
"updated_at": "2022-09-04T15:55:49.141409Z",
"structure_string": "Tb2 Er2 Tm2 S4 N2 O2\n1.0\n7.517987 -1.899627 0.000000\n7.517987 1.899627 0.000000\n-1.466597 0.000000 9.284697\nEr N O S Tb Tm\n2 2 2 4 2 2\ndirect\n0.389544 0.389544 0.056639 Er\n0.610456 0.610456 0.943361 Er\n0.903699 0.903699 0.193727 N\n0.096301 0.096301 0.806273 N\n0.540070 0.540070 0.139023 O\n0.459930 0.459930 0.860977 O\n0.215672 0.215672 0.151972 S\n0.637019 0.637019 0.475533 S\n0.362981 0.362981 0.524467 S\n0.784328 0.784328 0.848028 S\n0.052201 0.052201 0.267309 Tb\n0.947799 0.947799 0.732691 Tb\n0.800965 0.800965 0.326107 Tm\n0.199035 0.199035 0.673893 Tm\n",
"nsites": 14,
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"elements": [
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"Tm"
],
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"density": 7.379288395951399,
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"volume": 265.19640664618487,
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"formula_full": "Tb2 Er2 Tm2 S4 N2 O2",
"formula_reduced": "TbErTmS2NO",
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"spacegroup": 12
}
]
}