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{
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"results": [
{
"id": "oqmd-1557771",
"created_at": "2022-09-04T15:55:39.878987Z",
"updated_at": "2022-09-04T15:55:39.879005Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.527872 -1.920936 0.000000\n7.527872 1.920936 0.000000\n-1.511763 0.000000 9.508977\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.050685 0.050685 0.254887 Er\n0.949315 0.949315 0.745113 Er\n0.389132 0.389132 0.054284 Ho\n0.610868 0.610868 0.945716 Ho\n0.904390 0.904390 0.187364 N\n0.095610 0.095610 0.812636 N\n0.539949 0.539949 0.136842 O\n0.460051 0.460051 0.863158 O\n0.214447 0.214447 0.148075 S\n0.785553 0.785553 0.851925 S\n0.629868 0.629868 0.469516 Se\n0.370132 0.370132 0.530484 Se\n0.801303 0.801303 0.320997 Y\n0.198697 0.198697 0.679003 Y\n",
"nsites": 14,
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"elements": [
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"S",
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"Y"
],
"chemical_system": "Er-Ho-N-O-S-Se-Y",
"density": 6.788347415840896,
"density_atomic": 0.05090718954670534,
"volume": 275.0102711357804,
"volume_molar": 11.829646880181675,
"formula_full": "Y2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "YHoErSeSNO",
"formula_anonymous": "ABCDEFG",
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"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-1557675",
"created_at": "2022-09-04T15:55:40.063447Z",
"updated_at": "2022-09-04T15:55:40.063472Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.823976 -1.927924 0.000000\n7.823976 1.927924 0.000000\n-1.628378 0.000000 9.542830\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.808969 0.808969 0.339267 Er\n0.191031 0.191031 0.660733 Er\n0.050982 0.050982 0.268916 Ho\n0.949018 0.949018 0.731084 Ho\n0.907712 0.907712 0.209551 N\n0.092288 0.092288 0.790449 N\n0.389921 0.389921 0.059355 Nd\n0.610079 0.610079 0.940645 Nd\n0.539734 0.539734 0.146618 O\n0.460266 0.460266 0.853382 O\n0.635809 0.635809 0.468640 S\n0.364191 0.364191 0.531360 S\n0.215461 0.215461 0.161199 Se\n0.784539 0.784539 0.838801 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Ho",
"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Er-Ho-N-Nd-O-S-Se",
"density": 7.123034070693609,
"density_atomic": 0.04862990638162503,
"volume": 287.8886891151809,
"volume_molar": 12.383615779024996,
"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4208314062241345,
"spacegroup": 12
},
{
"id": "oqmd-1558255",
"created_at": "2022-09-04T15:55:39.897054Z",
"updated_at": "2022-09-04T15:55:39.897064Z",
"structure_string": "Nd2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.857865 -1.942692 0.000000\n7.857865 1.942692 0.000000\n-1.707460 0.000000 9.653458\nGd Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.811621 0.811621 0.340333 Gd\n0.188379 0.188379 0.659667 Gd\n0.052655 0.052655 0.263848 Ho\n0.947345 0.947345 0.736152 Ho\n0.909877 0.909877 0.206735 N\n0.090123 0.090123 0.793265 N\n0.390721 0.390721 0.058702 Nd\n0.609279 0.609279 0.941298 Nd\n0.540461 0.540461 0.143909 O\n0.459539 0.459539 0.856091 O\n0.633738 0.633738 0.462909 S\n0.366262 0.366262 0.537091 S\n0.216257 0.216257 0.158706 Se\n0.783743 0.783743 0.841294 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"N",
"Nd",
"O",
"S",
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],
"chemical_system": "Gd-Ho-N-Nd-O-S-Se",
"density": 6.844955870126185,
"density_atomic": 0.047501422301801106,
"volume": 294.72801700653844,
"volume_molar": 12.677811459493203,
"formula_full": "Nd2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.412858612295563,
"spacegroup": 12
},
{
"id": "oqmd-1557810",
"created_at": "2022-09-04T15:55:39.901669Z",
"updated_at": "2022-09-04T15:55:39.901693Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.801331 -1.928851 -0.006324\n7.801331 1.928851 -0.006324\n-1.633607 0.000000 9.554308\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.051562 0.051562 0.267549 Er\n0.948438 0.948438 0.732451 Er\n0.809502 0.809502 0.340682 Ho\n0.190498 0.190498 0.659317 Ho\n0.908240 0.908240 0.209845 N\n0.091760 0.091760 0.790155 N\n0.389732 0.389732 0.059214 Nd\n0.610269 0.610269 0.940787 Nd\n0.540142 0.540142 0.146551 O\n0.459858 0.459858 0.853449 O\n0.634635 0.634635 0.466170 S\n0.365364 0.365364 0.533829 S\n0.215391 0.215391 0.160792 Se\n0.784609 0.784609 0.839209 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.132687614292378,
"density_atomic": 0.04869581241503719,
"volume": 287.4990539366548,
"volume_molar": 12.366855508381194,
"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557775",
"created_at": "2022-09-04T15:55:40.096677Z",
"updated_at": "2022-09-04T15:55:40.096710Z",
"structure_string": "Tb2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.724416 -1.928070 0.000000\n7.724416 1.928070 0.000000\n-1.413332 0.000000 9.450975\nEr Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.606173 0.606173 0.441159 Er\n0.393827 0.393827 0.558841 Er\n0.948991 0.948991 0.234338 Gd\n0.051009 0.051009 0.765662 Gd\n0.094481 0.094481 0.306373 N\n0.905519 0.905519 0.693627 N\n0.461528 0.461528 0.362557 O\n0.538472 0.538472 0.637443 O\n0.365551 0.365551 0.029574 S\n0.634449 0.634449 0.970426 S\n0.785243 0.785243 0.353616 Se\n0.214757 0.214757 0.646384 Se\n0.194609 0.194609 0.168115 Tb\n0.805391 0.805391 0.831885 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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],
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"density": 7.367030131478132,
"density_atomic": 0.04973166204019457,
"volume": 281.51080067834437,
"volume_molar": 12.109269051037808,
"formula_full": "Tb2 Gd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbGdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.362956564628897,
"spacegroup": 12
},
{
"id": "oqmd-1557664",
"created_at": "2022-09-04T15:55:40.338430Z",
"updated_at": "2022-09-04T15:55:40.338454Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.794851 -1.954256 0.000000\n7.794851 1.954256 0.000000\n-1.177423 0.000000 9.481692\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.605464 0.605464 0.442029 Er\n0.394536 0.394536 0.557971 Er\n0.097286 0.097286 0.311584 N\n0.902714 0.902714 0.688416 N\n0.951446 0.951446 0.227363 Nd\n0.048554 0.048554 0.772637 Nd\n0.463288 0.463288 0.362914 O\n0.536712 0.536712 0.637086 O\n0.364983 0.364983 0.019310 S\n0.635017 0.635017 0.980690 S\n0.785775 0.785775 0.353852 Se\n0.214225 0.214225 0.646148 Se\n0.197962 0.197962 0.172662 Tb\n0.802038 0.802038 0.827338 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.0297555377588266,
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"volume": 288.8717759344223,
"volume_molar": 12.425903544773371,
"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbNdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.32935413855747,
"spacegroup": 12
},
{
"id": "oqmd-1557800",
"created_at": "2022-09-04T15:55:40.120860Z",
"updated_at": "2022-09-04T15:55:40.120891Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.750026 -1.933228 0.000000\n7.750026 1.933228 0.000000\n-1.726737 0.000000 9.622929\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.055413 0.055413 0.254631 Er\n0.944587 0.944587 0.745369 Er\n0.395070 0.395070 0.058315 Ho\n0.604930 0.604930 0.941685 Ho\n0.911497 0.911497 0.192902 N\n0.088503 0.088503 0.807098 N\n0.812256 0.812256 0.336653 Nd\n0.187744 0.187744 0.663347 Nd\n0.541323 0.541323 0.135353 O\n0.458677 0.458677 0.864647 O\n0.629263 0.629263 0.455866 S\n0.370737 0.370737 0.544134 S\n0.216266 0.216266 0.143513 Se\n0.783734 0.783734 0.856487 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"N",
"Nd",
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"S",
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],
"chemical_system": "Er-Ho-N-Nd-O-S-Se",
"density": 7.111580174507388,
"density_atomic": 0.04855170910028217,
"volume": 288.35236203700674,
"volume_molar": 12.403560804752393,
"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4284322205098485,
"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",
"S",
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"Tb"
],
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"density": 7.35697157573929,
"density_atomic": 0.04966376104268416,
"volume": 281.895686232211,
"volume_molar": 12.125825015194064,
"formula_full": "Tb2 Gd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbGdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3629530917717543,
"spacegroup": 12
},
{
"id": "oqmd-1557739",
"created_at": "2022-09-04T15:55:40.180459Z",
"updated_at": "2022-09-04T15:55:40.180489Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.612582 -1.957385 0.000000\n7.612582 1.957385 0.000000\n-1.581269 0.000000 9.691694\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.391046 0.391046 0.052200 Er\n0.608954 0.608954 0.947800 Er\n0.905213 0.905213 0.179618 N\n0.094787 0.094787 0.820382 N\n0.801856 0.801856 0.319742 Nd\n0.198144 0.198144 0.680258 Nd\n0.539604 0.539604 0.133591 O\n0.460396 0.460396 0.866409 O\n0.213550 0.213550 0.141146 S\n0.786450 0.786450 0.858854 S\n0.625388 0.625388 0.466259 Se\n0.374612 0.374612 0.533741 Se\n0.051479 0.051479 0.251045 Y\n0.948521 0.948521 0.748955 Y\n",
"nsites": 14,
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"elements": [
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"Y"
],
"chemical_system": "Er-N-Nd-O-S-Se-Y",
"density": 6.225723906717069,
"density_atomic": 0.04847190707351167,
"volume": 288.8270927481322,
"volume_molar": 12.423981484505912,
"formula_full": "Nd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.43464536503366,
"spacegroup": 12
},
{
"id": "oqmd-1557812",
"created_at": "2022-09-04T15:55:40.313916Z",
"updated_at": "2022-09-04T15:55:40.313943Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.629398 -1.956618 0.000000\n7.629398 1.956618 0.000000\n-1.696155 0.000000 9.758579\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.051586 0.051586 0.249508 Er\n0.948414 0.948414 0.750492 Er\n0.388540 0.388540 0.051733 Gd\n0.611460 0.611460 0.948267 Gd\n0.906235 0.906235 0.185273 N\n0.093765 0.093765 0.814727 N\n0.803987 0.803987 0.324512 Nd\n0.196013 0.196013 0.675488 Nd\n0.540261 0.540261 0.136862 O\n0.459739 0.459739 0.863138 O\n0.213723 0.213723 0.146015 S\n0.786277 0.786277 0.853985 S\n0.624615 0.624615 0.462155 Se\n0.375385 0.375385 0.537845 Se\n",
"nsites": 14,
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"elements": [
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"N",
"Nd",
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"S",
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],
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"density": 6.950897288553001,
"density_atomic": 0.04805240646798902,
"volume": 291.3485718832074,
"volume_molar": 12.532443643611808,
"formula_full": "Nd2 Gd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdGdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.437650352533659,
"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
}
]
}