HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nelements&page=39",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-nelements&page=37",
"results": [
{
"id": "oqmd-1557777",
"created_at": "2022-09-04T15:55:40.113369Z",
"updated_at": "2022-09-04T15:55:40.113391Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.643796 -1.944269 0.000000\n7.643796 1.944269 0.000000\n-1.618943 0.000000 9.652337\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.950089 0.950089 0.240095 Er\n0.049911 0.049911 0.759905 Er\n0.197412 0.197412 0.173687 Ho\n0.802588 0.802588 0.826313 Ho\n0.095738 0.095738 0.301515 N\n0.904262 0.904262 0.698485 N\n0.614443 0.614443 0.446570 Nd\n0.385557 0.385557 0.553430 Nd\n0.460185 0.460185 0.355845 O\n0.539815 0.539815 0.644155 O\n0.785447 0.785447 0.340104 S\n0.214553 0.214553 0.659896 S\n0.368580 0.368580 0.030250 Se\n0.631420 0.631420 0.969750 Se\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Er",
"Ho",
"N",
"Nd",
"O",
"S",
"Se"
],
"chemical_system": "Er-Ho-N-Nd-O-S-Se",
"density": 7.147624225576992,
"density_atomic": 0.048797786658206686,
"volume": 286.8982582767515,
"volume_molar": 12.341012108153091,
"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4419782062241344,
"spacegroup": 12
},
{
"id": "oqmd-55846",
"created_at": "2022-09-04T15:51:35.270041Z",
"updated_at": "2022-09-04T15:51:35.270072Z",
"structure_string": "Zn2 H32 C12 S4 N8 Cl4\n1.0\n6.394315 -4.445262 0.000000\n6.394315 4.445262 0.000000\n-3.393542 0.000000 11.792489\nC Cl H N S Zn\n12 4 32 8 4 2\ndirect\n0.242881 0.059542 0.008062 C\n0.243536 0.383856 0.076862 C\n0.414637 0.828728 0.133582 C\n0.171272 0.585363 0.366417 C\n0.616144 0.756464 0.423138 C\n0.940458 0.757119 0.491938 C\n0.059541 0.242880 0.508062 C\n0.383856 0.243536 0.576862 C\n0.828728 0.414638 0.633583 C\n0.585363 0.171272 0.866418 C\n0.756463 0.616143 0.923138 C\n0.757119 0.940458 0.991938 C\n0.802443 0.413338 0.177651 Cl\n0.586662 0.197557 0.322348 Cl\n0.413339 0.802443 0.677652 Cl\n0.197557 0.586661 0.822348 Cl\n0.749909 0.601423 0.008830 H\n0.743890 0.211332 0.031286 H\n0.102863 0.461494 0.095607 H\n0.449285 0.678266 0.125722 H\n0.343726 0.441464 0.138391 H\n0.545960 0.861757 0.151975 H\n0.377568 0.153557 0.161244 H\n0.338246 0.896828 0.205229 H\n0.103172 0.661753 0.294771 H\n0.846444 0.622432 0.338756 H\n0.138243 0.454040 0.348025 H\n0.558536 0.656274 0.361609 H\n0.321735 0.550715 0.374279 H\n0.538506 0.897137 0.404393 H\n0.788668 0.256110 0.468714 H\n0.398577 0.250091 0.491170 H\n0.601423 0.749909 0.508830 H\n0.211331 0.743889 0.531286 H\n0.461494 0.102863 0.595607 H\n0.678265 0.449285 0.625721 H\n0.441464 0.343726 0.638391 H\n0.861757 0.545960 0.651975 H\n0.153557 0.377568 0.661244 H\n0.896828 0.338247 0.705229 H\n0.661754 0.103172 0.794771 H\n0.622432 0.846444 0.838756 H\n0.454040 0.138243 0.848025 H\n0.656274 0.558536 0.861609 H\n0.550715 0.321735 0.874279 H\n0.897137 0.538506 0.904393 H\n0.256110 0.788668 0.968714 H\n0.250091 0.398577 0.991170 H\n0.303754 0.884781 0.028165 N\n0.293820 0.189854 0.086928 N\n0.810147 0.706180 0.413072 N\n0.115219 0.696246 0.471835 N\n0.884781 0.303754 0.528165 N\n0.189854 0.293820 0.586928 N\n0.706180 0.810146 0.913072 N\n0.696246 0.115219 0.971835 N\n0.900476 0.878802 0.116381 S\n0.121199 0.099524 0.383620 S\n0.878801 0.900476 0.616380 S\n0.099524 0.121199 0.883619 S\n0.851318 0.148682 0.250000 Zn\n0.148682 0.851318 0.750000 Zn\n",
"nsites": 62,
"nelements": 6,
"elements": [
"C",
"Cl",
"H",
"N",
"S",
"Zn"
],
"chemical_system": "C-Cl-H-N-S-Zn",
"density": 1.7074458604824005,
"density_atomic": 0.0924836207500491,
"volume": 670.3889780393042,
"volume_molar": 6.511575467266515,
"formula_full": "Zn2 H32 C12 S4 N8 Cl4",
"formula_reduced": "ZnH16C6S2(N2Cl)2",
"formula_anonymous": "AB2C2D4E6F16",
"formation_energy": -0.3488680364705093,
"spacegroup": 15
},
{
"id": "oqmd-1557715",
"created_at": "2022-09-04T15:55:40.099178Z",
"updated_at": "2022-09-04T15:55:40.099198Z",
"structure_string": "Nd2 Dy2 Er2 S4 N2 O2\n1.0\n7.588018 -1.932996 0.000000\n7.588018 1.932996 0.000000\n-1.212633 0.000000 9.361381\nDy Er N Nd O S\n2 2 2 2 2 4\ndirect\n0.611932 0.611932 0.447675 Dy\n0.388068 0.388068 0.552325 Dy\n0.204955 0.204955 0.178279 Er\n0.795045 0.795045 0.821721 Er\n0.102747 0.102747 0.312216 N\n0.897253 0.897253 0.687784 N\n0.954078 0.954078 0.222399 Nd\n0.045922 0.045922 0.777601 Nd\n0.464082 0.464082 0.358686 O\n0.535918 0.535918 0.641314 O\n0.363432 0.363432 0.012092 S\n0.787883 0.787883 0.347260 S\n0.212117 0.212117 0.652740 S\n0.636568 0.636568 0.987908 S\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Dy",
"Er",
"N",
"Nd",
"O",
"S"
],
"chemical_system": "Dy-Er-N-Nd-O-S",
"density": 6.870732159034078,
"density_atomic": 0.050979880279218764,
"volume": 274.61814196740875,
"volume_molar": 11.81277932983856,
"formula_full": "Nd2 Dy2 Er2 S4 N2 O2",
"formula_reduced": "NdDyErS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.526825935130806,
"spacegroup": 12
},
{
"id": "oqmd-1557741",
"created_at": "2022-09-04T15:55:40.199141Z",
"updated_at": "2022-09-04T15:55:40.199158Z",
"structure_string": "Tb4 Er2 Se2 S2 N2 O2\n1.0\n7.738709 -1.917015 0.000000\n7.738709 1.917015 0.000000\n-1.589328 0.000000 9.480652\nEr N O S Se Tb\n2 2 2 2 2 4\ndirect\n0.948089 0.948089 0.237687 Er\n0.051911 0.051911 0.762313 Er\n0.091766 0.091766 0.300123 N\n0.908234 0.908234 0.699877 N\n0.460142 0.460142 0.359556 O\n0.539858 0.539858 0.640444 O\n0.367291 0.367291 0.034764 S\n0.632709 0.632709 0.965236 S\n0.784944 0.784944 0.348903 Se\n0.215056 0.215056 0.651097 Se\n0.191134 0.191134 0.164001 Tb\n0.607060 0.607060 0.440444 Tb\n0.392940 0.392940 0.559556 Tb\n0.808866 0.808866 0.835999 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Er",
"N",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Er-N-O-S-Se-Tb",
"density": 7.392458046973325,
"density_atomic": 0.04976978988696611,
"volume": 281.29513971820825,
"volume_molar": 12.099992332049405,
"formula_full": "Tb4 Er2 Se2 S2 N2 O2",
"formula_reduced": "Tb2ErSeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.273442929938422,
"spacegroup": 12
},
{
"id": "oqmd-1557776",
"created_at": "2022-09-04T15:55:40.102170Z",
"updated_at": "2022-09-04T15:55:40.102204Z",
"structure_string": "Nd2 Dy2 Er2 S4 N2 O2\n1.0\n7.579100 -1.935957 0.000000\n7.579100 1.935957 0.000000\n-1.267290 0.000000 9.379704\nDy Er N Nd O S\n2 2 2 2 2 4\ndirect\n0.203282 0.203282 0.178749 Dy\n0.796718 0.796718 0.821251 Dy\n0.610389 0.610389 0.446337 Er\n0.389611 0.389611 0.553663 Er\n0.100921 0.100921 0.314845 N\n0.899079 0.899079 0.685155 N\n0.952134 0.952134 0.226108 Nd\n0.047866 0.047866 0.773892 Nd\n0.463129 0.463129 0.361736 O\n0.536871 0.536871 0.638264 O\n0.364439 0.364439 0.014973 S\n0.786590 0.786590 0.351027 S\n0.213410 0.213410 0.648973 S\n0.635561 0.635561 0.985027 S\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Dy",
"Er",
"N",
"Nd",
"O",
"S"
],
"chemical_system": "Dy-Er-N-Nd-O-S",
"density": 6.8548786361216765,
"density_atomic": 0.05086224933663932,
"volume": 275.2532611630864,
"volume_molar": 11.840099166951056,
"formula_full": "Nd2 Dy2 Er2 S4 N2 O2",
"formula_reduced": "NdDyErS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.524549497987949,
"spacegroup": 12
},
{
"id": "oqmd-1557790",
"created_at": "2022-09-04T15:55:40.136815Z",
"updated_at": "2022-09-04T15:55:40.136841Z",
"structure_string": "Nd2 Er2 Tm2 S4 N2 O2\n1.0\n7.605635 -1.906926 0.000000\n7.605635 1.906926 0.000000\n-1.689737 0.000000 9.441732\nEr N Nd O S Tm\n2 2 2 2 4 2\ndirect\n0.195283 0.195283 0.164395 Er\n0.804717 0.804717 0.835605 Er\n0.093109 0.093109 0.292123 N\n0.906891 0.906891 0.707877 N\n0.613745 0.613745 0.443626 Nd\n0.386255 0.386255 0.556374 Nd\n0.458903 0.458903 0.353528 O\n0.541097 0.541097 0.646472 O\n0.364215 0.364215 0.032439 S\n0.784524 0.784524 0.336063 S\n0.215476 0.215476 0.663937 S\n0.635785 0.635785 0.967561 S\n0.946969 0.946969 0.233265 Tm\n0.053031 0.053031 0.766735 Tm\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Er",
"N",
"Nd",
"O",
"S",
"Tm"
],
"chemical_system": "Er-N-Nd-O-S-Tm",
"density": 6.967420876243685,
"density_atomic": 0.051118376387051856,
"volume": 273.87411317598423,
"volume_molar": 11.780774714756769,
"formula_full": "Nd2 Er2 Tm2 S4 N2 O2",
"formula_reduced": "NdErTmS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.5266735348927107,
"spacegroup": 12
},
{
"id": "oqmd-1557778",
"created_at": "2022-09-04T15:55:40.145654Z",
"updated_at": "2022-09-04T15:55:40.145675Z",
"structure_string": "Dy2 Er2 Tm2 S4 N2 O2\n1.0\n7.499575 -1.887850 0.000000\n7.499575 1.887850 0.000000\n-1.629505 0.000000 9.298550\nDy Er N O S Tm\n2 2 2 2 4 2\ndirect\n0.388748 0.388748 0.056316 Dy\n0.611252 0.611252 0.943684 Dy\n0.803499 0.803499 0.330003 Er\n0.196501 0.196501 0.669997 Er\n0.905596 0.905596 0.198110 N\n0.094404 0.094404 0.801890 N\n0.540723 0.540723 0.140763 O\n0.459277 0.459277 0.859237 O\n0.215086 0.215086 0.153589 S\n0.634925 0.634925 0.468864 S\n0.365075 0.365075 0.531136 S\n0.784914 0.784914 0.846411 S\n0.052946 0.052946 0.263340 Tm\n0.947054 0.947054 0.736660 Tm\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Dy",
"Er",
"N",
"O",
"S",
"Tm"
],
"chemical_system": "Dy-Er-N-O-S-Tm",
"density": 7.477551231638259,
"density_atomic": 0.0531714706393634,
"volume": 263.29909313502515,
"volume_molar": 11.325887148853367,
"formula_full": "Dy2 Er2 Tm2 S4 N2 O2",
"formula_reduced": "DyErTmS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.5828924208450923,
"spacegroup": 12
},
{
"id": "oqmd-650715",
"created_at": "2022-09-04T15:51:34.661968Z",
"updated_at": "2022-09-04T15:51:34.661994Z",
"structure_string": "Na2 Mn2 P4 H20 N2 O20\n1.0\n4.974278 -7.910767 0.000000\n4.974278 7.910767 0.000000\n-1.353280 0.000000 5.325602\nH Mn N Na O P\n20 2 2 2 20 4\ndirect\n0.403660 0.221863 0.009695 H\n0.895649 0.680602 0.016346 H\n0.413095 0.393666 0.089563 H\n0.122080 0.512149 0.129616 H\n0.737821 0.679618 0.142088 H\n0.918116 0.853282 0.197143 H\n0.488488 0.652895 0.220947 H\n0.902450 0.692684 0.331101 H\n0.578650 0.229032 0.427188 H\n0.615507 0.485467 0.440161 H\n0.221863 0.403660 0.509695 H\n0.680602 0.895649 0.516346 H\n0.393666 0.413095 0.589563 H\n0.512149 0.122080 0.629616 H\n0.679618 0.737821 0.642088 H\n0.853282 0.918116 0.697143 H\n0.652895 0.488488 0.720947 H\n0.692684 0.902450 0.831101 H\n0.229032 0.578650 0.927188 H\n0.485467 0.615507 0.940161 H\n0.448330 0.936618 0.122113 Mn\n0.936618 0.448330 0.622113 Mn\n0.864722 0.726443 0.172398 N\n0.726443 0.864722 0.672398 N\n0.226023 0.101900 0.360840 Na\n0.101900 0.226023 0.860840 Na\n0.210097 0.910687 0.014187 O\n0.848502 0.227496 0.056505 O\n0.349555 0.277458 0.094161 O\n0.527168 0.595109 0.099676 O\n0.980699 0.058660 0.157172 O\n0.690214 0.963574 0.196723 O\n0.729355 0.381277 0.304618 O\n0.407393 0.760497 0.356347 O\n0.145796 0.547364 0.436792 O\n0.490705 0.126172 0.447873 O\n0.910687 0.210097 0.514187 O\n0.227496 0.848502 0.556505 O\n0.277458 0.349555 0.594161 O\n0.595109 0.527168 0.599676 O\n0.058660 0.980699 0.657172 O\n0.963574 0.690214 0.696723 O\n0.381277 0.729355 0.804618 O\n0.760497 0.407393 0.856347 O\n0.547364 0.145796 0.936792 O\n0.126172 0.490705 0.947873 O\n0.715133 0.294110 0.039111 P\n0.860409 0.108800 0.248872 P\n0.294110 0.715133 0.539111 P\n0.108800 0.860409 0.748872 P\n",
"nsites": 50,
"nelements": 6,
"elements": [
"H",
"Mn",
"N",
"Na",
"O",
"P"
],
"chemical_system": "H-Mn-N-Na-O-P",
"density": 2.5669476917348266,
"density_atomic": 0.11929511363199664,
"volume": 419.12865060207537,
"volume_molar": 5.048103460949114,
"formula_full": "Na2 Mn2 P4 H20 N2 O20",
"formula_reduced": "NaMnP2H10NO10",
"formula_anonymous": "ABCD2E10F10",
"formation_energy": -1.6432626766782483,
"spacegroup": 9
},
{
"id": "oqmd-648915",
"created_at": "2022-09-04T15:51:35.317017Z",
"updated_at": "2022-09-04T15:51:35.317043Z",
"structure_string": "Cs4 Al4 B4 P8 H4 O36\n1.0\n9.188163 0.000000 0.000000\n0.000000 8.518317 0.000000\n-2.192945 0.000000 9.147814\nAl B Cs H O P\n4 4 4 4 36 8\ndirect\n0.297332 0.851143 0.072184 Al\n0.702668 0.351143 0.427816 Al\n0.297332 0.648857 0.572184 Al\n0.702668 0.148857 0.927816 Al\n0.837372 0.955320 0.201769 B\n0.162628 0.455320 0.298231 B\n0.837372 0.544680 0.701769 B\n0.162628 0.044680 0.798231 B\n0.695029 0.613682 0.050302 Cs\n0.304971 0.113682 0.449698 Cs\n0.695029 0.886318 0.550302 Cs\n0.304971 0.386318 0.949698 Cs\n0.901702 0.936434 0.003963 H\n0.098298 0.436434 0.496037 H\n0.901702 0.563566 0.503963 H\n0.098298 0.063566 0.996037 H\n0.813699 0.964722 0.039330 O\n0.842272 0.279601 0.055231 O\n0.577252 0.156319 0.059368 O\n0.400055 0.681278 0.166850 O\n0.155222 0.874509 0.187413 O\n0.416493 0.996169 0.193915 O\n0.079328 0.593697 0.227254 O\n0.689392 0.937776 0.231013 O\n0.083772 0.312221 0.239768 O\n0.916228 0.812221 0.260232 O\n0.310608 0.437776 0.268987 O\n0.920672 0.093697 0.272746 O\n0.583507 0.496169 0.306085 O\n0.844778 0.374509 0.312587 O\n0.599945 0.181278 0.333150 O\n0.422748 0.656319 0.440632 O\n0.157728 0.779601 0.444769 O\n0.186301 0.464722 0.460670 O\n0.813699 0.535278 0.539330 O\n0.842272 0.220399 0.555231 O\n0.577252 0.343681 0.559368 O\n0.400055 0.818722 0.666850 O\n0.155222 0.625491 0.687413 O\n0.416493 0.503831 0.693915 O\n0.079328 0.906303 0.727254 O\n0.689392 0.562224 0.731013 O\n0.083772 0.187779 0.739768 O\n0.916228 0.687779 0.760232 O\n0.310608 0.062224 0.768987 O\n0.920672 0.406303 0.772746 O\n0.583507 0.003831 0.806085 O\n0.844778 0.125491 0.812587 O\n0.599945 0.318722 0.833150 O\n0.422748 0.843681 0.940632 O\n0.157728 0.720399 0.944769 O\n0.186301 0.035278 0.960670 O\n0.567458 0.073044 0.200424 P\n0.914863 0.267516 0.217157 P\n0.085137 0.767516 0.282843 P\n0.432542 0.573044 0.299576 P\n0.567458 0.426956 0.700424 P\n0.914863 0.232484 0.717157 P\n0.085137 0.732484 0.782843 P\n0.432542 0.926956 0.799576 P\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Al",
"B",
"Cs",
"H",
"O",
"P"
],
"chemical_system": "Al-B-Cs-H-O-P",
"density": 3.5034548578733986,
"density_atomic": 0.08380143121210169,
"volume": 715.978225337701,
"volume_molar": 7.186202756797724,
"formula_full": "Cs4 Al4 B4 P8 H4 O36",
"formula_reduced": "CsAlBP2HO9",
"formula_anonymous": "ABCDE2F9",
"formation_energy": -2.629494700534189,
"spacegroup": 14
},
{
"id": "oqmd-1557721",
"created_at": "2022-09-04T15:55:40.024404Z",
"updated_at": "2022-09-04T15:55:40.024419Z",
"structure_string": "Tb2 Ho2 Er2 S4 N2 O2\n1.0\n7.523302 -1.900460 0.000000\n7.523302 1.900460 0.000000\n-1.590624 0.000000 9.350158\nEr Ho N O S Tb\n2 2 2 2 4 2\ndirect\n0.610191 0.610191 0.444484 Er\n0.389809 0.389809 0.555516 Er\n0.946994 0.946994 0.238383 Ho\n0.053006 0.053006 0.761617 Ho\n0.094730 0.094730 0.307572 N\n0.905270 0.905270 0.692428 N\n0.459633 0.459633 0.362165 O\n0.540367 0.540367 0.637835 O\n0.366688 0.366688 0.031295 S\n0.785184 0.785184 0.351494 S\n0.214816 0.214816 0.648506 S\n0.633312 0.633312 0.968705 S\n0.197289 0.197289 0.171906 Tb\n0.802711 0.802711 0.828094 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Er",
"Ho",
"N",
"O",
"S",
"Tb"
],
"chemical_system": "Er-Ho-N-O-S-Tb",
"density": 7.269506224201412,
"density_atomic": 0.05236147374411149,
"volume": 267.372153587912,
"volume_molar": 11.501091030076752,
"formula_full": "Tb2 Ho2 Er2 S4 N2 O2",
"formula_reduced": "TbHoErS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.478571301035568,
"spacegroup": 12
},
{
"id": "oqmd-1557788",
"created_at": "2022-09-04T15:55:40.182698Z",
"updated_at": "2022-09-04T15:55:40.182712Z",
"structure_string": "Tb2 Er4 Se2 S2 N2 O2\n1.0\n7.678176 -1.911664 0.000000\n7.678176 1.911664 0.000000\n-1.428577 0.000000 9.363697\nEr N O S Se Tb\n4 2 2 2 2 2\ndirect\n0.393549 0.393549 0.059484 Er\n0.805921 0.805921 0.331922 Er\n0.194079 0.194079 0.668078 Er\n0.606451 0.606451 0.940516 Er\n0.905666 0.905666 0.196196 N\n0.094334 0.094334 0.803804 N\n0.538734 0.538734 0.138775 O\n0.461266 0.461266 0.861225 O\n0.635618 0.635618 0.472083 S\n0.364382 0.364382 0.527917 S\n0.215269 0.215269 0.149134 Se\n0.784731 0.784731 0.850866 Se\n0.051051 0.051051 0.267219 Tb\n0.948949 0.948949 0.732781 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Er",
"N",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Er-N-O-S-Se-Tb",
"density": 7.665601861038699,
"density_atomic": 0.0509308663308227,
"volume": 274.8824241288702,
"volume_molar": 11.82414750395769,
"formula_full": "Tb2 Er4 Se2 S2 N2 O2",
"formula_reduced": "TbEr2SeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.3742845999860407,
"spacegroup": 12
},
{
"id": "oqmd-112452",
"created_at": "2022-09-04T15:51:32.495965Z",
"updated_at": "2022-09-04T15:51:32.495994Z",
"structure_string": "Er2 Co2 H16 C12 N12 O8\n1.0\n3.601408 -6.193208 0.000000\n3.601408 6.193208 0.000000\n0.000000 0.000000 13.282047\nC Co Er H N O\n12 2 2 16 12 8\ndirect\n0.135880 0.864120 0.057561 C\n0.139930 0.227354 0.088555 C\n0.772647 0.860070 0.088555 C\n0.139930 0.227354 0.411445 C\n0.772647 0.860070 0.411445 C\n0.135880 0.864120 0.442439 C\n0.864120 0.135880 0.557561 C\n0.227354 0.139930 0.588555 C\n0.860070 0.772647 0.588555 C\n0.227354 0.139930 0.911445 C\n0.860070 0.772647 0.911445 C\n0.864120 0.135880 0.942439 C\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.325288 0.674713 0.250000 Er\n0.674713 0.325288 0.750000 Er\n0.688292 0.311709 0.031615 H\n0.582204 0.417797 0.098381 H\n0.542229 0.133085 0.189550 H\n0.866914 0.457771 0.189550 H\n0.542229 0.133085 0.310450 H\n0.866914 0.457771 0.310450 H\n0.582204 0.417797 0.401619 H\n0.688292 0.311709 0.468385 H\n0.311709 0.688292 0.531615 H\n0.417797 0.582204 0.598381 H\n0.133085 0.542229 0.689550 H\n0.457771 0.866914 0.689550 H\n0.133085 0.542229 0.810450 H\n0.457771 0.866914 0.810450 H\n0.417797 0.582204 0.901619 H\n0.311709 0.688292 0.968385 H\n0.222197 0.777804 0.093771 N\n0.230727 0.374878 0.142080 N\n0.625122 0.769274 0.142080 N\n0.230727 0.374878 0.357920 N\n0.625122 0.769274 0.357920 N\n0.222197 0.777804 0.406229 N\n0.777804 0.222197 0.593771 N\n0.374878 0.230727 0.642080 N\n0.769274 0.625122 0.642080 N\n0.374878 0.230727 0.857920 N\n0.769274 0.625122 0.857920 N\n0.777804 0.222197 0.906229 N\n0.661145 0.338856 0.101368 O\n0.484248 0.040696 0.250000 O\n0.959303 0.515751 0.250000 O\n0.661145 0.338856 0.398631 O\n0.338856 0.661145 0.601368 O\n0.040696 0.484248 0.750000 O\n0.515751 0.959303 0.750000 O\n0.338856 0.661145 0.898632 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"C",
"Co",
"Er",
"H",
"N",
"O"
],
"chemical_system": "C-Co-Er-H-N-O",
"density": 2.54679506981172,
"density_atomic": 0.08776479529286531,
"volume": 592.492693983726,
"volume_molar": 6.86168154315693,
"formula_full": "Er2 Co2 H16 C12 N12 O8",
"formula_reduced": "ErCoH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"formation_energy": -0.6144242442301985,
"spacegroup": 63
}
]
}