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{
"id": "oqmd-1557244",
"created_at": "2022-09-04T15:55:47.079253Z",
"updated_at": "2022-09-04T15:55:47.079262Z",
"structure_string": "Gd2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.747759 -1.931235 0.000000\n7.747759 1.931235 0.000000\n-1.429673 0.000000 9.452742\nDy Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.194555 0.194555 0.166824 Dy\n0.805445 0.805445 0.833176 Dy\n0.949869 0.949869 0.232372 Gd\n0.050131 0.050131 0.767628 Gd\n0.095012 0.095012 0.302792 N\n0.904988 0.904988 0.697208 N\n0.461645 0.461645 0.359839 O\n0.538355 0.538355 0.640161 O\n0.365090 0.365090 0.028265 S\n0.634910 0.634910 0.971735 S\n0.785381 0.785381 0.350020 Se\n0.214619 0.214619 0.649980 Se\n0.607687 0.607687 0.441530 Y\n0.392313 0.392313 0.558470 Y\n",
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"formula_full": "Gd2 Dy2 Y2 Se2 S2 N2 O2",
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{
"id": "oqmd-1557176",
"created_at": "2022-09-04T15:55:47.004784Z",
"updated_at": "2022-09-04T15:55:47.004803Z",
"structure_string": "Nd2 Gd2 Y2 Se2 S2 N2 O2\n1.0\n7.851951 -1.953688 0.000000\n7.851951 1.953688 0.000000\n-1.538757 0.000000 9.608305\nGd N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.949780 0.949780 0.229584 Gd\n0.050220 0.050220 0.770416 Gd\n0.094065 0.094065 0.294459 N\n0.905935 0.905935 0.705541 N\n0.610215 0.610215 0.442051 Nd\n0.389785 0.389785 0.557949 Nd\n0.461271 0.461271 0.354316 O\n0.538729 0.538729 0.645684 O\n0.364035 0.364035 0.029662 S\n0.635965 0.635965 0.970338 S\n0.785388 0.785388 0.341819 Se\n0.214612 0.214612 0.658181 Se\n0.193514 0.193514 0.162435 Y\n0.806486 0.806486 0.837565 Y\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.987075521673897,
"density_atomic": 0.047491782450525766,
"volume": 294.7878407087458,
"volume_molar": 12.680384793460895,
"formula_full": "Nd2 Gd2 Y2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557103",
"created_at": "2022-09-04T15:55:46.731062Z",
"updated_at": "2022-09-04T15:55:46.731084Z",
"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.819115 -1.938038 0.000000\n7.819115 1.938038 0.000000\n-1.632303 0.000000 9.598570\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.948586 0.948586 0.233746 Ho\n0.051414 0.051414 0.766254 Ho\n0.091877 0.091877 0.291808 N\n0.908123 0.908123 0.708192 N\n0.610340 0.610340 0.440954 Nd\n0.389660 0.389660 0.559046 Nd\n0.460076 0.460076 0.354811 O\n0.539924 0.539924 0.645189 O\n0.365467 0.365467 0.034915 S\n0.634533 0.634533 0.965085 S\n0.784603 0.784603 0.340332 Se\n0.215397 0.215397 0.659668 Se\n0.190858 0.190858 0.159259 Y\n0.809142 0.809142 0.840741 Y\n",
"nsites": 14,
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"elements": [
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"N",
"Nd",
"O",
"S",
"Se",
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],
"chemical_system": "Ho-N-Nd-O-S-Se-Y",
"density": 6.154594888800302,
"density_atomic": 0.04812509665760026,
"volume": 290.9085066281944,
"volume_molar": 12.51351410854557,
"formula_full": "Nd2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "NdYHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4160372855098493,
"spacegroup": 12
},
{
"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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],
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"density": 6.0623129352174985,
"density_atomic": 0.047937469811752544,
"volume": 292.0471200290113,
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"formula_full": "Tb2 Nd2 Y2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-688371",
"created_at": "2022-09-04T15:52:20.688444Z",
"updated_at": "2022-09-04T15:52:20.688480Z",
"structure_string": "Ga1 Si6 Bi1 H54 C18 N4 Cl4\n1.0\n9.195195 0.000000 0.000000\n0.380884 9.641185 0.000000\n4.331141 3.604706 10.640459\nBi C Cl Ga H N Si\n1 18 4 1 54 4 6\ndirect\n0.355395 0.367161 0.123928 Bi\n0.650446 0.633663 0.004816 C\n0.738083 0.205155 0.153104 C\n0.537056 0.915357 0.231705 C\n0.083731 0.072507 0.262060 C\n0.469867 0.411157 0.391555 C\n0.570475 0.024395 0.431581 C\n0.132186 0.879160 0.501375 C\n0.116894 0.416989 0.504635 C\n0.922365 0.131843 0.510310 C\n0.414821 0.624954 0.633791 C\n0.260910 0.163257 0.635378 C\n0.593173 0.294151 0.697115 C\n0.659248 0.807208 0.740851 C\n0.849954 0.544179 0.777923 C\n0.254595 0.723543 0.860594 C\n0.748995 0.139910 0.878515 C\n0.192832 0.406685 0.879778 C\n0.404057 0.061692 0.948926 C\n0.952046 0.868791 0.069137 Cl\n0.953784 0.475578 0.200230 Cl\n0.238103 0.708786 0.200386 Cl\n0.834015 0.694391 0.403862 Cl\n0.991392 0.691329 0.217930 Ga\n0.381261 0.015414 0.049885 H\n0.542557 0.679902 0.050628 H\n0.721946 0.264978 0.064812 H\n0.660756 0.528464 0.071201 H\n0.839245 0.140366 0.130212 H\n0.538790 0.939556 0.135929 H\n0.766553 0.286502 0.190394 H\n0.182672 0.030800 0.201220 H\n0.064191 0.182583 0.207917 H\n0.635330 0.848815 0.238434 H\n0.979176 0.001271 0.285545 H\n0.428153 0.847723 0.295971 H\n0.465454 0.499259 0.308782 H\n0.573117 0.352304 0.360014 H\n0.088883 0.468440 0.420505 H\n0.665534 0.950897 0.429291 H\n0.241999 0.840134 0.450677 H\n0.489245 0.465655 0.453284 H\n0.595888 0.115305 0.460083 H\n0.900970 0.243074 0.461630 H\n0.461903 0.961774 0.502976 H\n0.036394 0.802449 0.516097 H\n0.823230 0.056982 0.528537 H\n0.153434 0.506011 0.530450 H\n0.009200 0.359646 0.581282 H\n0.491435 0.726791 0.590904 H\n0.479792 0.544070 0.593214 H\n0.133288 0.874142 0.593641 H\n0.923937 0.128873 0.601842 H\n0.313050 0.646953 0.604961 H\n0.359320 0.095043 0.634116 H\n0.669422 0.804463 0.647831 H\n0.676963 0.391546 0.648059 H\n0.641670 0.209762 0.653323 H\n0.153022 0.090041 0.676096 H\n0.484285 0.322045 0.680879 H\n0.862667 0.533761 0.686602 H\n0.250794 0.225133 0.700257 H\n0.762065 0.874161 0.727446 H\n0.948175 0.618911 0.762116 H\n0.555135 0.862978 0.777154 H\n0.307812 0.830203 0.790661 H\n0.850149 0.221647 0.827427 H\n0.107851 0.435200 0.832815 H\n0.770860 0.053349 0.833999 H\n0.860707 0.436740 0.840208 H\n0.239416 0.304080 0.867161 H\n0.129534 0.718916 0.874861 H\n0.440845 0.971539 0.909954 H\n0.291808 0.091834 0.939109 H\n0.261513 0.722371 0.950097 H\n0.745905 0.088928 0.974502 H\n0.126181 0.385964 0.980628 H\n0.749118 0.706946 0.990658 H\n0.401213 0.196707 0.267878 N\n0.264458 0.194987 0.376498 N\n0.499597 0.508449 0.868606 N\n0.498879 0.355415 0.941112 N\n0.559765 0.084350 0.271162 Si\n0.104273 0.069708 0.411979 Si\n0.280106 0.293944 0.476306 Si\n0.345425 0.565043 0.809604 Si\n0.661739 0.620185 0.849489 Si\n0.561090 0.216654 0.868091 Si\n",
"nsites": 88,
"nelements": 7,
"elements": [
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"C",
"Cl",
"Ga",
"H",
"N",
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],
"chemical_system": "Bi-C-Cl-Ga-H-N-Si",
"density": 1.6119051090233747,
"density_atomic": 0.09328910992608246,
"volume": 943.3041013010707,
"volume_molar": 6.455352360818575,
"formula_full": "Ga1 Si6 Bi1 H54 C18 N4 Cl4",
"formula_reduced": "GaSi6BiH54C18(NCl)4",
"formula_anonymous": "ABC4D4E6F18G54",
"formation_energy": -0.2790905156454092,
"spacegroup": 1
},
{
"id": "oqmd-1557724",
"created_at": "2022-09-04T15:55:40.388229Z",
"updated_at": "2022-09-04T15:55:40.388256Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.689759 -1.916892 0.000000\n7.689759 1.916892 0.000000\n-1.460396 0.000000 9.387581\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.605926 0.605926 0.440351 Er\n0.394074 0.394074 0.559649 Er\n0.193638 0.193638 0.167613 Ho\n0.806362 0.806362 0.832387 Ho\n0.093794 0.093794 0.303179 N\n0.906206 0.906206 0.696821 N\n0.461024 0.461024 0.361720 O\n0.538976 0.538976 0.638280 O\n0.365439 0.365439 0.029647 S\n0.634561 0.634561 0.970353 S\n0.784937 0.784937 0.351351 Se\n0.215063 0.215063 0.648649 Se\n0.948548 0.948548 0.233673 Y\n0.051452 0.051452 0.766327 Y\n",
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"density": 6.7455739541691315,
"density_atomic": 0.05058642271090492,
"volume": 276.7541021828772,
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"formula_full": "Y2 Ho2 Er2 Se2 S2 N2 O2",
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"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",
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"elements": [
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{
"id": "oqmd-1557786",
"created_at": "2022-09-04T15:55:39.926240Z",
"updated_at": "2022-09-04T15:55:39.926253Z",
"structure_string": "Gd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.730546 -1.918571 0.000000\n7.730546 1.918571 0.000000\n-1.592701 0.000000 9.477651\nEr Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.947699 0.947699 0.236454 Er\n0.052301 0.052301 0.763546 Er\n0.607861 0.607861 0.440306 Gd\n0.392139 0.392139 0.559694 Gd\n0.091598 0.091598 0.297768 N\n0.908402 0.908402 0.702232 N\n0.459935 0.459935 0.358736 O\n0.540065 0.540065 0.641264 O\n0.366302 0.366302 0.035197 S\n0.633698 0.633698 0.964803 S\n0.784608 0.784608 0.347118 Se\n0.215392 0.215392 0.652882 Se\n0.191260 0.191260 0.162826 Y\n0.808740 0.808740 0.837174 Y\n",
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"elements": [
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],
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"formula_full": "Gd2 Y2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558084",
"created_at": "2022-09-04T15:55:39.319293Z",
"updated_at": "2022-09-04T15:55:39.319312Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.672929 -1.956121 0.000000\n7.672929 1.956121 0.000000\n-1.543232 0.000000 9.697019\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.952722 0.952722 0.240945 Ho\n0.047278 0.047278 0.759055 Ho\n0.097615 0.097615 0.305579 N\n0.902385 0.902385 0.694421 N\n0.614781 0.614781 0.448176 Nd\n0.385219 0.385219 0.551824 Nd\n0.462013 0.462013 0.356294 O\n0.537987 0.537987 0.643706 O\n0.786923 0.786923 0.339949 S\n0.213077 0.213077 0.660051 S\n0.371130 0.371130 0.029305 Se\n0.628870 0.628870 0.970695 Se\n0.198719 0.198719 0.173692 Tb\n0.801281 0.801281 0.826308 Tb\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-646423",
"created_at": "2022-09-04T15:17:59.843188Z",
"updated_at": "2022-09-04T15:17:59.843206Z",
"structure_string": "K2 P2 H10 C4 S2 N6 O8\n1.0\n5.918626 -0.068545 0.014934\n1.538410 -6.520003 -0.015101\n2.232472 -0.022555 -10.175484\nC H K N O P S\n4 10 2 6 8 2 2\ndirect\n0.671347 0.210397 0.023078 C\n0.717146 0.498178 0.146451 C\n0.282852 0.501822 0.853549 C\n0.328652 0.789602 0.976921 C\n0.059288 0.637497 0.024889 H\n0.392052 0.075151 0.095968 H\n0.487259 0.590047 0.320143 H\n0.460312 0.904390 0.381471 H\n0.617192 0.200921 0.486775 H\n0.382808 0.799079 0.513225 H\n0.539687 0.095610 0.618527 H\n0.512741 0.409954 0.679857 H\n0.607948 0.924849 0.904032 H\n0.940712 0.362502 0.975112 H\n0.986252 0.818521 0.324403 K\n0.013748 0.181480 0.675598 K\n0.788592 0.354395 0.046913 N\n0.478582 0.187711 0.114463 N\n0.534712 0.476970 0.245765 N\n0.465288 0.523031 0.754235 N\n0.521417 0.812289 0.885537 N\n0.211410 0.645604 0.953087 N\n0.257219 0.888391 0.082651 O\n0.816443 0.644314 0.141671 O\n0.595231 0.104308 0.342258 O\n0.387536 0.788100 0.417710 O\n0.612464 0.211899 0.582289 O\n0.404770 0.895691 0.657742 O\n0.183557 0.355685 0.858329 O\n0.742779 0.111610 0.917350 O\n0.428684 0.261944 0.272984 P\n0.571314 0.738057 0.727016 P\n0.092526 0.318266 0.355573 S\n0.907472 0.681733 0.644427 S\n",
"nsites": 34,
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"elements": [
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],
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"volume_molar": 6.939818823538083,
"formula_full": "K2 P2 H10 C4 S2 N6 O8",
"formula_reduced": "KPH5C2SN3O4",
"formula_anonymous": "ABCD2E3F4G5",
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"spacegroup": 2
},
{
"id": "oqmd-1557751",
"created_at": "2022-09-04T15:55:39.975099Z",
"updated_at": "2022-09-04T15:55:39.975120Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.643697 -1.945636 0.000000\n7.643697 1.945636 0.000000\n-1.557793 0.000000 9.637809\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.198565 0.198565 0.174175 Er\n0.801435 0.801435 0.825825 Er\n0.951479 0.951479 0.238406 Ho\n0.048521 0.048521 0.761594 Ho\n0.097326 0.097326 0.302417 N\n0.902674 0.902674 0.697583 N\n0.615001 0.615001 0.447225 Nd\n0.384999 0.384999 0.552775 Nd\n0.461056 0.461056 0.355535 O\n0.538944 0.538944 0.644465 O\n0.785682 0.785682 0.338760 S\n0.214318 0.214318 0.661240 S\n0.368414 0.368414 0.027711 Se\n0.631586 0.631586 0.972289 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Er",
"Ho",
"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Er-Ho-N-Nd-O-S-Se",
"density": 7.153461702366838,
"density_atomic": 0.048837639893075095,
"volume": 286.66413918959915,
"volume_molar": 12.330941407457132,
"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.442575003366992,
"spacegroup": 12
},
{
"id": "oqmd-1557657",
"created_at": "2022-09-04T15:55:39.792859Z",
"updated_at": "2022-09-04T15:55:39.792883Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.670208 -1.908504 0.000000\n7.670208 1.908504 0.000000\n-1.516851 0.000000 9.397668\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.192093 0.192093 0.166576 Dy\n0.807907 0.807907 0.833424 Dy\n0.605962 0.605962 0.440365 Er\n0.394038 0.394038 0.559635 Er\n0.947741 0.947741 0.236047 Ho\n0.052259 0.052259 0.763953 Ho\n0.092398 0.092398 0.303254 N\n0.907602 0.907602 0.696746 N\n0.460026 0.460026 0.361218 O\n0.539974 0.539974 0.638782 O\n0.366886 0.366886 0.032009 S\n0.633114 0.633114 0.967991 S\n0.784721 0.784721 0.351659 Se\n0.215279 0.215279 0.648341 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Dy",
"Er",
"Ho",
"N",
"O",
"S",
"Se"
],
"chemical_system": "Dy-Er-Ho-N-O-S-Se",
"density": 7.673525578095437,
"density_atomic": 0.05088358782136406,
"volume": 275.1378312620074,
"volume_molar": 11.835133916149552,
"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "DyHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.470253714319373,
"spacegroup": 12
}
]
}