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{
"id": "oqmd-43830",
"created_at": "2022-09-04T15:33:15.474481Z",
"updated_at": "2022-09-04T15:33:15.474517Z",
"structure_string": "Zn1 As2 C6 S12 N12 O6 F12\n1.0\n11.377343 -0.000067 0.000013\n-5.688729 9.853222 0.000039\n0.000008 0.000030 6.460194\nAs C F N O S Zn\n2 6 12 12 6 12 1\ndirect\n0.333334 0.666665 0.447711 As\n0.666666 0.333335 0.552290 As\n0.092223 0.843843 0.237791 C\n0.751643 0.907772 0.237822 C\n0.156117 0.248349 0.237829 C\n0.843883 0.751652 0.762172 C\n0.248357 0.092228 0.762179 C\n0.907777 0.156157 0.762210 C\n0.211717 0.534563 0.289904 F\n0.465436 0.677152 0.289904 F\n0.322847 0.788282 0.289909 F\n0.797780 0.342593 0.394286 F\n0.544808 0.202221 0.394288 F\n0.657410 0.455195 0.394291 F\n0.342591 0.544806 0.605710 F\n0.202218 0.657406 0.605713 F\n0.455192 0.797780 0.605713 F\n0.677153 0.211719 0.710089 F\n0.788282 0.465438 0.710095 F\n0.534565 0.322848 0.710096 F\n0.167829 0.304504 0.050681 N\n0.695495 0.863327 0.050684 N\n0.136671 0.832166 0.050691 N\n0.410262 0.405329 0.165792 N\n0.995066 0.589734 0.165793 N\n0.594673 0.004937 0.165794 N\n0.405328 0.995064 0.834205 N\n0.004935 0.410266 0.834206 N\n0.589738 0.594672 0.834209 N\n0.863328 0.167832 0.949309 N\n0.304505 0.136672 0.949317 N\n0.832169 0.695495 0.949319 N\n0.045271 0.170028 0.325365 O\n0.829973 0.875242 0.325383 O\n0.124762 0.954754 0.325398 O\n0.875239 0.045247 0.674603 O\n0.170027 0.124758 0.674618 O\n0.954729 0.829972 0.674632 O\n0.913747 0.318813 0.020499 S\n0.405067 0.086252 0.020500 S\n0.681186 0.594934 0.020502 S\n0.694021 0.015599 0.352028 S\n0.321573 0.305979 0.352029 S\n0.984404 0.678421 0.352036 S\n0.015597 0.321579 0.647965 S\n0.678425 0.694019 0.647972 S\n0.305979 0.984402 0.647972 S\n0.318815 0.405067 0.979498 S\n0.594934 0.913749 0.979499 S\n0.086254 0.681188 0.979500 S\n0.000000 0.000000 0.500000 Zn\n",
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"elements": [
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"density_atomic": 0.07042177599357043,
"volume": 724.2078076056523,
"volume_molar": 8.551532072337718,
"formula_full": "Zn1 As2 C6 S12 N12 O6 F12",
"formula_reduced": "ZnAs2C6S12N12(OF2)6",
"formula_anonymous": "AB2C6D6E12F12G12",
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{
"id": "oqmd-1557746",
"created_at": "2022-09-04T15:55:41.125657Z",
"updated_at": "2022-09-04T15:55:41.125679Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.826433 -1.932407 0.000000\n7.826433 1.932407 0.000000\n-1.672560 0.000000 9.597758\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.051594 0.051594 0.265558 Er\n0.948406 0.948406 0.734442 Er\n0.908850 0.908850 0.208833 N\n0.091150 0.091150 0.791167 N\n0.390134 0.390134 0.059472 Nd\n0.609866 0.609866 0.940528 Nd\n0.540083 0.540083 0.145782 O\n0.459917 0.459917 0.854218 O\n0.634492 0.634492 0.464414 S\n0.365508 0.365508 0.535586 S\n0.215383 0.215383 0.159723 Se\n0.784617 0.784617 0.840277 Se\n0.809735 0.809735 0.340526 Y\n0.190265 0.190265 0.659474 Y\n",
"nsites": 14,
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"elements": [
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"Nd",
"O",
"S",
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"Y"
],
"chemical_system": "Er-N-Nd-O-S-Se-Y",
"density": 6.19391899214906,
"density_atomic": 0.048224282076560196,
"volume": 290.3101797922838,
"volume_molar": 12.487776905500288,
"formula_full": "Nd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4165046593193744,
"spacegroup": 12
},
{
"id": "oqmd-1557783",
"created_at": "2022-09-04T15:55:41.399782Z",
"updated_at": "2022-09-04T15:55:41.399819Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.719038 -1.915823 0.000000\n7.719038 1.915823 0.000000\n-1.588977 0.000000 9.466134\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.052410 0.052410 0.262349 Er\n0.947590 0.947590 0.737651 Er\n0.908303 0.908303 0.200036 N\n0.091697 0.091697 0.799964 N\n0.540395 0.540395 0.140093 O\n0.459605 0.459605 0.859907 O\n0.632242 0.632242 0.464886 S\n0.367758 0.367758 0.535114 S\n0.215371 0.215371 0.150446 Se\n0.784629 0.784629 0.849554 Se\n0.809051 0.809051 0.336538 Tb\n0.190949 0.190949 0.663462 Tb\n0.392808 0.392808 0.059665 Y\n0.607192 0.607192 0.940335 Y\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Er-N-O-S-Se-Tb-Y",
"density": 6.596710376578922,
"density_atomic": 0.050004239934898394,
"volume": 279.97625837782766,
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"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557994",
"created_at": "2022-09-04T15:55:41.219897Z",
"updated_at": "2022-09-04T15:55:41.219920Z",
"structure_string": "Tb2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.716538 -1.919493 0.000000\n7.716538 1.919493 0.000000\n-1.495151 0.000000 9.426585\nDy Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.949756 0.949756 0.232903 Dy\n0.050244 0.050244 0.767097 Dy\n0.193272 0.193272 0.165481 Ho\n0.806728 0.806728 0.834519 Ho\n0.094099 0.094099 0.300416 N\n0.905901 0.905901 0.699584 N\n0.461542 0.461542 0.358649 O\n0.538458 0.538458 0.641351 O\n0.365912 0.365912 0.029667 S\n0.634088 0.634088 0.970333 S\n0.785401 0.785401 0.347175 Se\n0.214599 0.214599 0.652825 Se\n0.607762 0.607762 0.441335 Tb\n0.392238 0.392238 0.558665 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.461412217479095,
"density_atomic": 0.0501342612951492,
"volume": 279.2501502631013,
"volume_molar": 12.012026515253908,
"formula_full": "Tb2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbDyHoSeSNO",
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"spacegroup": 12
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{
"id": "oqmd-1558052",
"created_at": "2022-09-04T15:55:41.302218Z",
"updated_at": "2022-09-04T15:55:41.302242Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.864901 -1.948167 0.000000\n7.864901 1.948167 0.000000\n-1.683386 0.000000 9.660917\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.947665 0.947665 0.235428 Dy\n0.052335 0.052335 0.764572 Dy\n0.189193 0.189193 0.160312 Gd\n0.810807 0.810807 0.839688 Gd\n0.091057 0.091057 0.294232 N\n0.908943 0.908943 0.705768 N\n0.609480 0.609480 0.441542 Nd\n0.390520 0.390520 0.558458 Nd\n0.459869 0.459869 0.356083 O\n0.540131 0.540131 0.643917 O\n0.365925 0.365925 0.035503 S\n0.634075 0.634075 0.964497 S\n0.783843 0.783843 0.341922 Se\n0.216157 0.216157 0.658078 Se\n",
"nsites": 14,
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"elements": [
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"density": 6.787084561076354,
"density_atomic": 0.04728901262392224,
"volume": 296.051856936378,
"volume_molar": 12.734756819501792,
"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "NdGdDySeSNO",
"formula_anonymous": "ABCDEFG",
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},
{
"id": "oqmd-1558012",
"created_at": "2022-09-04T15:55:41.346590Z",
"updated_at": "2022-09-04T15:55:41.346619Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.874747 -1.952498 0.000000\n7.874747 1.952498 0.000000\n-1.642879 0.000000 9.664094\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.190280 0.190280 0.160917 Gd\n0.809720 0.809720 0.839083 Gd\n0.092014 0.092014 0.294852 N\n0.907986 0.907986 0.705148 N\n0.609636 0.609636 0.441695 Nd\n0.390364 0.390364 0.558305 Nd\n0.460413 0.460413 0.356206 O\n0.539587 0.539587 0.643794 O\n0.365731 0.365731 0.034036 S\n0.634269 0.634269 0.965964 S\n0.784181 0.784181 0.342176 Se\n0.215819 0.215819 0.657824 Se\n0.948236 0.948236 0.234401 Tb\n0.051764 0.051764 0.765599 Tb\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Nd2 Gd2 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1558079",
"created_at": "2022-09-04T15:55:41.435786Z",
"updated_at": "2022-09-04T15:55:41.435805Z",
"structure_string": "Nd2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.603814 -1.969354 0.000000\n7.603814 1.969354 0.000000\n-0.576427 0.000000 9.486439\nGd Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.384642 0.384642 0.044535 Gd\n0.615358 0.615358 0.955465 Gd\n0.785442 0.785442 0.315823 Ho\n0.214558 0.214558 0.684177 Ho\n0.888093 0.888093 0.173664 N\n0.111907 0.111907 0.826336 N\n0.028562 0.028562 0.278101 Nd\n0.971438 0.971438 0.721899 Nd\n0.528343 0.528343 0.146348 O\n0.471657 0.471657 0.853652 O\n0.204885 0.204885 0.160027 S\n0.795115 0.795115 0.839973 S\n0.376211 0.376211 0.496753 Se\n0.623789 0.623789 0.503247 Se\n",
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"elements": [
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"density": 7.100739596382526,
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"formula_full": "Nd2 Gd2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557955",
"created_at": "2022-09-04T15:55:41.446730Z",
"updated_at": "2022-09-04T15:55:41.446748Z",
"structure_string": "Tb2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.723774 -1.922005 0.000000\n7.723774 1.922005 0.000000\n-1.491332 0.000000 9.451524\nDy Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.948331 0.948331 0.235771 Dy\n0.051669 0.051669 0.764229 Dy\n0.606242 0.606242 0.440923 Ho\n0.393758 0.393758 0.559077 Ho\n0.092898 0.092898 0.304287 N\n0.907102 0.907102 0.695713 N\n0.460868 0.460868 0.361505 O\n0.539132 0.539132 0.638495 O\n0.367504 0.367504 0.031560 S\n0.632496 0.632496 0.968440 S\n0.785076 0.785076 0.351410 Se\n0.214924 0.214924 0.648590 Se\n0.192389 0.192389 0.166318 Tb\n0.807611 0.807611 0.833682 Tb\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Dy2 Ho2 Se2 S2 N2 O2",
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"formation_energy": -2.3699192107003264,
"spacegroup": 12
},
{
"id": "oqmd-1557807",
"created_at": "2022-09-04T15:55:41.483872Z",
"updated_at": "2022-09-04T15:55:41.483902Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.713199 -1.913693 0.000000\n7.713199 1.913693 0.000000\n-1.573142 0.000000 9.453546\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.808806 0.808806 0.336570 Dy\n0.191194 0.191194 0.663430 Dy\n0.052186 0.052186 0.263958 Er\n0.947814 0.947814 0.736042 Er\n0.908000 0.908000 0.201191 N\n0.092000 0.092000 0.798809 N\n0.540060 0.540060 0.140785 O\n0.459940 0.459940 0.859215 O\n0.632987 0.632987 0.465791 S\n0.367013 0.367013 0.534209 S\n0.215276 0.215276 0.152239 Se\n0.784724 0.784724 0.847761 Se\n0.392643 0.392643 0.059696 Tb\n0.607357 0.607357 0.940304 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.493624030651123,
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"volume": 279.0818170993136,
"volume_molar": 12.004785615204582,
"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3703879495098508,
"spacegroup": 12
},
{
"id": "oqmd-1558256",
"created_at": "2022-09-04T15:55:42.212225Z",
"updated_at": "2022-09-04T15:55:42.212235Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.806934 -1.951799 0.000000\n7.806934 1.951799 0.000000\n-1.650286 0.000000 9.665976\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.394856 0.394856 0.058317 Dy\n0.605144 0.605144 0.941683 Dy\n0.909914 0.909914 0.191884 N\n0.090086 0.090086 0.808116 N\n0.810658 0.810658 0.335064 Nd\n0.189342 0.189342 0.664936 Nd\n0.540404 0.540404 0.135350 O\n0.459596 0.459596 0.864650 O\n0.630433 0.630433 0.460398 S\n0.369567 0.369567 0.539602 S\n0.216186 0.216186 0.144529 Se\n0.783814 0.783814 0.855471 Se\n0.054260 0.054260 0.256951 Tb\n0.945740 0.945740 0.743049 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Nd",
"O",
"S",
"Se",
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],
"chemical_system": "Dy-N-Nd-O-S-Se-Tb",
"density": 6.840071971237495,
"density_atomic": 0.047526598038103655,
"volume": 294.5718940113436,
"volume_molar": 12.671095783400801,
"formula_full": "Tb2 Nd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbNdDySeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.326971165938422,
"spacegroup": 12
},
{
"id": "oqmd-1557808",
"created_at": "2022-09-04T15:55:41.496498Z",
"updated_at": "2022-09-04T15:55:41.496520Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.849663 -1.943784 0.000000\n7.849663 1.943784 0.000000\n-1.542480 0.000000 9.564696\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.192700 0.192700 0.162905 Er\n0.807300 0.807300 0.837095 Er\n0.949432 0.949432 0.228187 Gd\n0.050568 0.050568 0.771813 Gd\n0.094059 0.094059 0.292285 N\n0.905941 0.905941 0.707715 N\n0.610049 0.610049 0.441134 Nd\n0.389951 0.389951 0.558866 Nd\n0.460846 0.460846 0.353904 O\n0.539154 0.539154 0.646096 O\n0.362864 0.362864 0.027523 S\n0.637136 0.637136 0.972477 S\n0.784601 0.784601 0.339859 Se\n0.215399 0.215399 0.660141 Se\n",
"nsites": 14,
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"elements": [
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"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Er-Gd-N-Nd-O-S-Se",
"density": 6.938308128418278,
"density_atomic": 0.0479653760581338,
"volume": 291.8772070718693,
"volume_molar": 12.55518304016046,
"formula_full": "Nd2 Gd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdGdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.41459598396223,
"spacegroup": 12
},
{
"id": "oqmd-1558089",
"created_at": "2022-09-04T15:55:41.533014Z",
"updated_at": "2022-09-04T15:55:41.533030Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.804682 -1.956167 0.000000\n7.804682 1.956167 0.000000\n-1.196093 0.000000 9.495425\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.802217 0.802217 0.328864 Ho\n0.197783 0.197783 0.671136 Ho\n0.900913 0.900913 0.192021 N\n0.099087 0.099087 0.807979 N\n0.046569 0.046569 0.275405 Nd\n0.953431 0.953431 0.724595 Nd\n0.535858 0.535858 0.140640 O\n0.464142 0.464142 0.859360 O\n0.635140 0.635140 0.482884 S\n0.364860 0.364860 0.517116 S\n0.213674 0.213674 0.152416 Se\n0.786326 0.786326 0.847584 Se\n0.392174 0.392174 0.056635 Tb\n0.607826 0.607826 0.943365 Tb\n",
"nsites": 14,
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"elements": [
"Ho",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Ho-N-Nd-O-S-Se-Tb",
"density": 6.977223923313728,
"density_atomic": 0.04828614024638605,
"volume": 289.9382706624148,
"volume_molar": 12.47177912600029,
"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.330445741890802,
"spacegroup": 12
}
]
}