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{
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"results": [
{
"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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"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
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{
"id": "oqmd-1558182",
"created_at": "2022-09-04T15:55:42.513535Z",
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"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.661861 -1.953745 0.000000\n7.661861 1.953745 0.000000\n-1.483333 0.000000 9.663546\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.953312 0.953312 0.237642 Dy\n0.046688 0.046688 0.762358 Dy\n0.199707 0.199707 0.175487 Ho\n0.800293 0.800293 0.824513 Ho\n0.098685 0.098685 0.305452 N\n0.901315 0.901315 0.694548 N\n0.614883 0.614883 0.448109 Nd\n0.385117 0.385117 0.551891 Nd\n0.462165 0.462165 0.355294 O\n0.537835 0.537835 0.644706 O\n0.786891 0.786891 0.338556 S\n0.213109 0.213109 0.661444 S\n0.369431 0.369431 0.025289 Se\n0.630569 0.630569 0.974711 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Nd",
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"density_atomic": 0.04839041796628877,
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"formula_full": "Nd2 Dy2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
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{
"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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"S",
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"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",
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"spacegroup": 12
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{
"id": "oqmd-643899",
"created_at": "2022-09-04T15:18:11.975820Z",
"updated_at": "2022-09-04T15:18:11.975845Z",
"structure_string": "Cs1 Cr1 H18 Br2 N6 Cl2 O8\n1.0\n-3.623076 6.275352 0.000000\n7.246153 0.000000 0.000000\n3.623076 -2.091784 -9.059649\nBr Cl Cr Cs H N O\n2 2 1 1 18 6 8\ndirect\n0.371454 0.628545 0.114365 Br\n0.628544 0.371455 0.885635 Br\n0.811162 0.188839 0.433485 Cl\n0.188838 0.811161 0.566515 Cl\n0.000000 0.000000 0.000000 Cr\n0.499999 0.500000 0.500000 Cs\n0.431796 0.142341 0.088719 H\n0.857659 0.200737 0.088719 H\n0.799264 0.568203 0.088719 H\n0.355384 0.268343 0.150733 H\n0.063692 0.644616 0.150733 H\n0.731656 0.936306 0.150733 H\n0.332731 0.019691 0.239749 H\n0.980309 0.073291 0.239749 H\n0.926709 0.667270 0.239749 H\n0.073292 0.332731 0.760251 H\n0.019690 0.926708 0.760251 H\n0.667270 0.980310 0.760251 H\n0.268342 0.063693 0.849267 H\n0.936308 0.355384 0.849267 H\n0.644616 0.731656 0.849267 H\n0.200737 0.431796 0.911281 H\n0.142342 0.799263 0.911281 H\n0.568203 0.857658 0.911281 H\n0.882707 0.060776 0.135736 N\n0.313806 0.117293 0.135736 N\n0.939224 0.686196 0.135736 N\n0.060777 0.313806 0.864264 N\n0.686195 0.882707 0.864264 N\n0.117293 0.939223 0.864264 N\n0.010046 0.286648 0.379849 O\n0.713352 0.343548 0.379849 O\n0.656451 0.989954 0.379849 O\n0.134952 0.865048 0.404856 O\n0.865048 0.134952 0.595144 O\n0.343549 0.010047 0.620151 O\n0.286649 0.656451 0.620151 O\n0.989954 0.713352 0.620151 O\n",
"nsites": 38,
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"elements": [
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"Cr",
"Cs",
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],
"chemical_system": "Br-Cl-Cr-Cs-H-N-O",
"density": 2.6030712390491324,
"density_atomic": 0.09224155875434444,
"volume": 411.9618154025423,
"volume_molar": 6.528663263419068,
"formula_full": "Cs1 Cr1 H18 Br2 N6 Cl2 O8",
"formula_reduced": "CsCrH18Br2N6(ClO4)2",
"formula_anonymous": "ABC2D2E6F8G18",
"formation_energy": -0.662817304045668,
"spacegroup": 148
},
{
"id": "oqmd-1558064",
"created_at": "2022-09-04T15:55:41.603969Z",
"updated_at": "2022-09-04T15:55:41.603997Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.622032 -1.974724 0.000000\n7.622032 1.974724 0.000000\n-0.672398 0.000000 9.517509\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.386992 0.386992 0.046232 Dy\n0.613008 0.613008 0.953768 Dy\n0.787347 0.787347 0.314637 Gd\n0.212653 0.212653 0.685363 Gd\n0.891491 0.891491 0.171821 N\n0.108509 0.108509 0.828179 N\n0.032794 0.032794 0.273744 Nd\n0.967206 0.967206 0.726256 Nd\n0.530345 0.530345 0.142741 O\n0.469655 0.469655 0.857259 O\n0.206622 0.206622 0.153297 S\n0.793378 0.793378 0.846703 S\n0.623343 0.623343 0.498365 Se\n0.376657 0.376657 0.501635 Se\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Dy-Gd-N-Nd-O-S-Se",
"density": 7.0132704311542,
"density_atomic": 0.04886496270517005,
"volume": 286.5038511227342,
"volume_molar": 12.32404656959421,
"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
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{
"id": "oqmd-1558208",
"created_at": "2022-09-04T15:55:41.640405Z",
"updated_at": "2022-09-04T15:55:41.640429Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.625219 -1.956201 0.000000\n7.625219 1.956201 0.000000\n-1.519997 0.000000 9.706989\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.951018 0.951018 0.249180 Dy\n0.048982 0.048982 0.750820 Dy\n0.609941 0.609941 0.449012 Ho\n0.390059 0.390059 0.550988 Ho\n0.096030 0.096030 0.320872 N\n0.903970 0.903970 0.679128 N\n0.198906 0.198906 0.179351 Nd\n0.801094 0.801094 0.820649 Nd\n0.461745 0.461745 0.365249 O\n0.538255 0.538255 0.634751 O\n0.787514 0.787514 0.356231 S\n0.212486 0.212486 0.643769 S\n0.375792 0.375792 0.033176 Se\n0.624208 0.624208 0.966824 Se\n",
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"spacegroup": 12
},
{
"id": "oqmd-1558140",
"created_at": "2022-09-04T15:55:41.643133Z",
"updated_at": "2022-09-04T15:55:41.643156Z",
"structure_string": "Nd2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.611831 -1.973866 0.000000\n7.611831 1.973866 0.000000\n-0.610478 0.000000 9.493865\nGd Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.786637 0.786637 0.313759 Gd\n0.213363 0.213363 0.686241 Gd\n0.387534 0.387534 0.046124 Ho\n0.612466 0.612466 0.953876 Ho\n0.891130 0.891130 0.170032 N\n0.108870 0.108870 0.829968 N\n0.031711 0.031711 0.274496 Nd\n0.968289 0.968289 0.725504 Nd\n0.529984 0.529984 0.142736 O\n0.470016 0.470016 0.857264 O\n0.206416 0.206416 0.152764 S\n0.793584 0.793584 0.847236 S\n0.377524 0.377524 0.499650 Se\n0.622476 0.622476 0.500350 Se\n",
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},
{
"id": "oqmd-1557910",
"created_at": "2022-09-04T15:55:41.784508Z",
"updated_at": "2022-09-04T15:55:41.784529Z",
"structure_string": "Tb2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.566162 -1.931348 0.000000\n7.566162 1.931348 0.000000\n-1.511299 0.000000 9.552472\nDy Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.611369 0.611369 0.446797 Dy\n0.388631 0.388631 0.553203 Dy\n0.950381 0.950381 0.244008 Ho\n0.049619 0.049619 0.755992 Ho\n0.096638 0.096638 0.313365 N\n0.903362 0.903362 0.686635 N\n0.460876 0.460876 0.362400 O\n0.539124 0.539124 0.637600 O\n0.786080 0.786080 0.351162 S\n0.213920 0.213920 0.648838 S\n0.370858 0.370858 0.028882 Se\n0.629142 0.629142 0.971118 Se\n0.199144 0.199144 0.179282 Tb\n0.800856 0.800856 0.820718 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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},
{
"id": "oqmd-1558233",
"created_at": "2022-09-04T15:55:42.145459Z",
"updated_at": "2022-09-04T15:55:42.145474Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.675010 -1.972391 0.000000\n7.675010 1.972391 0.000000\n-1.451681 0.000000 9.744770\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.952527 0.952527 0.245405 Gd\n0.047473 0.047473 0.754595 Gd\n0.097707 0.097707 0.319936 N\n0.902293 0.902293 0.680064 N\n0.200778 0.200778 0.179700 Nd\n0.799222 0.799222 0.820300 Nd\n0.462743 0.462743 0.363726 O\n0.537257 0.537257 0.636274 O\n0.788279 0.788279 0.354491 S\n0.211721 0.211721 0.645509 S\n0.374992 0.374992 0.028902 Se\n0.625008 0.625008 0.971098 Se\n0.611051 0.611051 0.449772 Tb\n0.388949 0.388949 0.550228 Tb\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.770238249623098,
"density_atomic": 0.04745199594818011,
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"formula_full": "Tb2 Nd2 Gd2 Se2 S2 N2 O2",
"formula_reduced": "TbNdGdSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.337714038914613,
"spacegroup": 12
},
{
"id": "oqmd-1558123",
"created_at": "2022-09-04T15:55:42.206335Z",
"updated_at": "2022-09-04T15:55:42.206359Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.579244 -1.962250 0.000000\n7.579244 1.962250 0.000000\n-0.496209 0.000000 9.451923\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.385596 0.385596 0.044529 Dy\n0.614404 0.614404 0.955471 Dy\n0.784941 0.784941 0.313975 Ho\n0.215059 0.215059 0.686025 Ho\n0.887782 0.887782 0.170764 N\n0.112218 0.112218 0.829236 N\n0.027334 0.027334 0.277273 Nd\n0.972666 0.972666 0.722727 Nd\n0.527793 0.527793 0.144486 O\n0.472207 0.472207 0.855514 O\n0.204837 0.204837 0.158746 S\n0.795163 0.795163 0.841254 S\n0.376756 0.376756 0.495519 Se\n0.623244 0.623244 0.504481 Se\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Dy-Ho-N-Nd-O-S-Se",
"density": 7.2376737151905095,
"density_atomic": 0.04979636466208123,
"volume": 281.145021228039,
"volume_molar": 12.09353494148885,
"formula_full": "Nd2 Dy2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdDyHoSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-32584",
"created_at": "2022-09-04T15:20:54.036704Z",
"updated_at": "2022-09-04T15:20:54.036736Z",
"structure_string": "K2 Na2 H12 Pt2 C8 N8 O6\n1.0\n2.620617 0.000000 -5.669514\n-6.338440 -6.790016 -0.091862\n-6.338440 6.790016 -0.091862\nC H K N Na O Pt\n8 12 2 8 2 6 2\ndirect\n0.460210 0.807603 0.093895 C\n0.150239 0.207904 0.115589 C\n0.032390 0.917086 0.187537 C\n0.650240 0.115590 0.207905 C\n0.357967 0.875910 0.794663 C\n0.960212 0.093896 0.807604 C\n0.857967 0.794663 0.875911 C\n0.532389 0.187536 0.917085 C\n0.656197 0.427513 0.139530 H\n0.702532 0.602160 0.150870 H\n0.037634 0.567293 0.348582 H\n0.883423 0.812276 0.426149 H\n0.156199 0.139531 0.427514 H\n0.195386 0.656091 0.512929 H\n0.537634 0.348583 0.567293 H\n0.880798 0.777253 0.587747 H\n0.202532 0.150871 0.602161 H\n0.695386 0.512930 0.656091 H\n0.380798 0.587746 0.777252 H\n0.383422 0.426148 0.812275 H\n0.516993 0.965536 0.484060 K\n0.016994 0.484060 0.965536 K\n0.440195 0.698770 0.152949 N\n0.245080 0.330445 0.185143 N\n0.048609 0.872371 0.304047 N\n0.745081 0.185144 0.330445 N\n0.279159 0.804917 0.672044 N\n0.940193 0.152948 0.698769 N\n0.779159 0.672044 0.804917 N\n0.548608 0.304046 0.872370 N\n0.492145 0.547697 0.363743 Na\n0.992146 0.363743 0.547697 Na\n0.777221 0.524871 0.184063 O\n0.170023 0.568065 0.436612 O\n0.776903 0.779084 0.488126 O\n0.277222 0.184064 0.524872 O\n0.670024 0.436612 0.568065 O\n0.276902 0.488125 0.779083 O\n0.498497 0.995585 0.001495 Pt\n0.998498 0.001495 0.995586 Pt\n",
"nsites": 40,
"nelements": 7,
"elements": [
"C",
"H",
"K",
"N",
"Na",
"O",
"Pt"
],
"chemical_system": "C-H-K-N-Na-O-Pt",
"density": 2.8073677556298473,
"density_atomic": 0.08142004475233035,
"volume": 491.2795138061521,
"volume_molar": 7.39638596161253,
"formula_full": "K2 Na2 H12 Pt2 C8 N8 O6",
"formula_reduced": "KNaH6PtC4N4O3",
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"formation_energy": -0.654450399898349,
"spacegroup": 9
},
{
"id": "oqmd-38601",
"created_at": "2022-09-04T15:27:14.803552Z",
"updated_at": "2022-09-04T15:27:14.803581Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n14.616669 0.026974 0.002756\n-1.093518 7.039994 0.004812\n-0.463930 -0.071101 5.415385\nBa Ca Na O S Si Ti\n4 1 2 26 2 4 3\ndirect\n0.293974 0.295721 0.067394 Ba\n0.070445 0.540175 0.518817 Ba\n0.379778 0.833751 0.583588 Ba\n0.982817 0.002091 0.997861 Ba\n0.682199 0.143347 0.788378 Ca\n0.681580 0.423689 0.289936 Na\n0.682198 0.682698 0.791304 Na\n0.101035 0.688712 0.025807 O\n0.758671 0.949248 0.030199 O\n0.245374 0.917805 0.064752 O\n0.447518 0.848180 0.097791 O\n0.601063 0.675538 0.126933 O\n0.602663 0.112472 0.127804 O\n0.924538 0.302535 0.235345 O\n0.919461 0.676062 0.236765 O\n0.236132 0.617580 0.279143 O\n0.126656 0.210485 0.307837 O\n0.443395 0.160162 0.344876 O\n0.441518 0.534919 0.346252 O\n0.763950 0.162267 0.452142 O\n0.760769 0.724286 0.452339 O\n0.916706 0.987914 0.482665 O\n0.125161 0.915280 0.533770 O\n0.605525 0.903361 0.548259 O\n0.264411 0.156464 0.563099 O\n0.597718 0.389556 0.631716 O\n0.918736 0.676965 0.726318 O\n0.922764 0.301342 0.728105 O\n0.126911 0.212597 0.754088 O\n0.236834 0.622663 0.833745 O\n0.442024 0.535078 0.852868 O\n0.445024 0.159510 0.855191 O\n0.766801 0.435796 0.951074 O\n0.204878 0.716443 0.050779 S\n0.160548 0.119110 0.539189 S\n0.489707 0.643058 0.111295 Si\n0.491390 0.078585 0.113437 Si\n0.875231 0.194091 0.468200 Si\n0.871873 0.757474 0.469232 Si\n0.681701 0.907915 0.288923 Ti\n0.478400 0.358303 0.608366 Ti\n0.886020 0.477971 0.973607 Ti\n",
"nsites": 42,
"nelements": 7,
"elements": [
"Ba",
"Ca",
"Na",
"O",
"S",
"Si",
"Ti"
],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 4.085403588271534,
"density_atomic": 0.07534661562400696,
"volume": 557.4238424933043,
"volume_molar": 7.992582958273209,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"formation_energy": -2.9538654610461,
"spacegroup": 1
}
]
}