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{
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{
"id": "oqmd-1557292",
"created_at": "2022-09-04T15:55:46.682767Z",
"updated_at": "2022-09-04T15:55:46.682780Z",
"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.799791 -1.953671 0.000000\n7.799791 1.953671 0.000000\n-1.167927 0.000000 9.465133\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.801326 0.801326 0.328476 Ho\n0.198674 0.198674 0.671524 Ho\n0.901026 0.901026 0.192063 N\n0.098974 0.098974 0.807937 N\n0.046768 0.046768 0.275586 Nd\n0.953232 0.953232 0.724414 Nd\n0.536492 0.536492 0.140815 O\n0.463508 0.463508 0.859185 O\n0.635737 0.635737 0.483282 S\n0.364263 0.364263 0.516718 S\n0.213531 0.213531 0.150345 Se\n0.786469 0.786469 0.849655 Se\n0.392372 0.392372 0.057360 Y\n0.607628 0.607628 0.942640 Y\n",
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{
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"updated_at": "2022-09-04T15:55:40.068466Z",
"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.564812 -1.960369 0.000000\n7.564812 1.960369 0.000000\n-0.511487 0.000000 9.429800\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.214514 0.214514 0.187382 Dy\n0.785486 0.785486 0.812618 Dy\n0.612725 0.612725 0.454047 Er\n0.387275 0.387275 0.545953 Er\n0.110185 0.110185 0.330463 N\n0.889815 0.889815 0.669537 N\n0.970075 0.970075 0.223831 Nd\n0.029925 0.029925 0.776169 Nd\n0.470845 0.470845 0.357393 O\n0.529155 0.529155 0.642607 O\n0.794208 0.794208 0.345966 S\n0.205792 0.205792 0.654034 S\n0.623481 0.623481 0.002784 Se\n0.376519 0.376519 0.997216 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.303119941892778,
"density_atomic": 0.05005639771437624,
"volume": 279.6845286367698,
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"formula_full": "Nd2 Dy2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557592",
"created_at": "2022-09-04T15:55:48.523128Z",
"updated_at": "2022-09-04T15:55:48.523157Z",
"structure_string": "Tb2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.734810 -1.920391 0.000000\n7.734810 1.920391 0.000000\n-1.600731 0.000000 9.502446\nEr Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.052279 0.052279 0.262936 Er\n0.947721 0.947721 0.737064 Er\n0.392109 0.392109 0.059450 Gd\n0.607891 0.607891 0.940550 Gd\n0.908308 0.908308 0.201654 N\n0.091692 0.091692 0.798346 N\n0.540361 0.540361 0.140897 O\n0.459639 0.459639 0.859103 O\n0.632458 0.632458 0.464419 S\n0.367542 0.367542 0.535581 S\n0.215366 0.215366 0.152713 Se\n0.784634 0.784634 0.847287 Se\n0.809222 0.809222 0.337650 Tb\n0.190778 0.190778 0.662350 Tb\n",
"nsites": 14,
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"elements": [
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"density": 7.346539029618969,
"density_atomic": 0.049593335396444754,
"volume": 282.2959957842164,
"volume_molar": 12.143044447120843,
"formula_full": "Tb2 Gd2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"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,
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"density": 7.147624225576992,
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"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
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},
{
"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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"density_atomic": 0.04869581241503719,
"volume": 287.4990539366548,
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"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdHoErSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557683",
"created_at": "2022-09-04T15:55:39.810093Z",
"updated_at": "2022-09-04T15:55:39.810115Z",
"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.534518 -1.930968 0.000000\n7.534518 1.930968 0.000000\n-1.191636 0.000000 9.435501\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.204943 0.204943 0.183055 Er\n0.795057 0.795057 0.816945 Er\n0.956393 0.956393 0.234989 Gd\n0.043607 0.043607 0.765011 Gd\n0.612131 0.612131 0.448752 Ho\n0.387869 0.387869 0.551248 Ho\n0.101948 0.101948 0.317727 N\n0.898052 0.898052 0.682273 N\n0.464026 0.464026 0.360047 O\n0.535974 0.535974 0.639953 O\n0.788433 0.788433 0.348075 S\n0.211567 0.211567 0.651925 S\n0.370662 0.370662 0.016727 Se\n0.629338 0.629338 0.983273 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Er-Gd-Ho-N-O-S-Se",
"density": 7.626377460133805,
"density_atomic": 0.05099205605678049,
"volume": 274.55256921609066,
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"formula_full": "Gd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdHoErSeSNO",
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"spacegroup": 12
},
{
"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",
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"elements": [
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"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-19206",
"created_at": "2022-09-04T14:49:13.127031Z",
"updated_at": "2022-09-04T14:49:13.127062Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n11.871101 0.000000 0.057048\n0.000000 4.623889 0.000000\n-1.692864 0.000000 9.482126\nBe C F H Li N O\n4 4 16 32 4 4 4\ndirect\n0.631840 0.163267 0.117279 Be\n0.368160 0.663269 0.382722 Be\n0.631839 0.336732 0.617279 Be\n0.368160 0.836733 0.882722 Be\n0.141792 0.243905 0.010234 C\n0.858207 0.743904 0.489766 C\n0.141792 0.256096 0.510235 C\n0.858208 0.756095 0.989767 C\n0.360122 0.718756 0.027779 F\n0.626869 0.827360 0.113519 F\n0.520567 0.272401 0.168132 F\n0.737205 0.247022 0.230081 F\n0.262795 0.747021 0.269919 F\n0.479433 0.772402 0.331868 F\n0.373132 0.327359 0.386482 F\n0.639878 0.218755 0.472221 F\n0.360121 0.781245 0.527779 F\n0.626869 0.672642 0.613518 F\n0.520567 0.227601 0.668133 F\n0.737204 0.252980 0.730080 F\n0.262796 0.752979 0.769919 F\n0.479432 0.727600 0.831867 F\n0.373131 0.172640 0.886482 F\n0.639878 0.281244 0.972220 F\n0.318079 0.236987 0.045428 H\n0.860804 0.562070 0.054728 H\n0.867457 0.948487 0.056258 H\n0.072318 0.251187 0.071518 H\n0.262709 0.048118 0.167260 H\n0.263853 0.413414 0.170315 H\n0.872955 0.235378 0.245572 H\n0.010584 0.920381 0.246582 H\n0.989416 0.420380 0.253417 H\n0.127045 0.735377 0.254428 H\n0.736148 0.913413 0.329685 H\n0.737291 0.548119 0.332739 H\n0.927682 0.751188 0.428482 H\n0.132543 0.448488 0.443742 H\n0.139197 0.062069 0.445272 H\n0.681921 0.736988 0.454572 H\n0.318078 0.263012 0.545428 H\n0.860804 0.937929 0.554728 H\n0.867456 0.551512 0.556258 H\n0.072317 0.248812 0.571518 H\n0.262709 0.451879 0.667261 H\n0.263852 0.086587 0.670315 H\n0.872954 0.264624 0.745571 H\n0.010583 0.579620 0.746582 H\n0.989417 0.079619 0.753418 H\n0.127045 0.764625 0.754429 H\n0.736147 0.586586 0.829685 H\n0.737292 0.951883 0.832739 H\n0.927683 0.748813 0.928481 H\n0.132543 0.051511 0.943742 H\n0.139196 0.437930 0.945272 H\n0.681922 0.763014 0.954572 H\n0.493940 0.667205 0.149351 Li\n0.506059 0.167206 0.350649 Li\n0.493940 0.832795 0.649350 Li\n0.506060 0.332796 0.850650 Li\n0.253413 0.234063 0.105597 N\n0.746587 0.734064 0.394403 N\n0.253414 0.265934 0.605597 N\n0.746587 0.765935 0.894404 N\n0.043052 0.720340 0.237181 O\n0.956948 0.220341 0.262819 O\n0.043052 0.779660 0.737181 O\n0.956948 0.279661 0.762818 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 1.8109388472116246,
"density_atomic": 0.13053661429465194,
"volume": 520.9266409078755,
"volume_molar": 4.613372878207647,
"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
"formation_energy": -1.56757851604236,
"spacegroup": 14
},
{
"id": "oqmd-16604",
"created_at": "2022-09-04T15:18:04.766724Z",
"updated_at": "2022-09-04T15:18:04.766744Z",
"structure_string": "Na4 Sn4 P4 H4 O16 F4\n1.0\n4.716518 0.000000 0.000000\n0.000000 5.150910 0.000000\n0.000000 0.000000 18.294205\nF H Na O P Sn\n4 4 4 16 4 4\ndirect\n0.337987 0.249999 0.034713 F\n0.837989 0.249999 0.465286 F\n0.162011 0.749999 0.534714 F\n0.662012 0.749999 0.965286 F\n0.692676 0.749999 0.249231 H\n0.192676 0.749999 0.250770 H\n0.807322 0.249999 0.749230 H\n0.307324 0.249999 0.750769 H\n0.221227 0.749999 0.008564 Na\n0.721227 0.749999 0.491437 Na\n0.278773 0.249999 0.508564 Na\n0.778772 0.249999 0.991436 Na\n0.899138 0.506066 0.097134 O\n0.899138 0.993935 0.097134 O\n0.443539 0.749999 0.127644 O\n0.861634 0.749999 0.215973 O\n0.361633 0.749999 0.284027 O\n0.943539 0.749999 0.372356 O\n0.399138 0.506066 0.402865 O\n0.399138 0.993935 0.402865 O\n0.600863 0.006065 0.597134 O\n0.600863 0.493934 0.597134 O\n0.056461 0.249999 0.627644 O\n0.638365 0.249999 0.715973 O\n0.138365 0.249999 0.784027 O\n0.556459 0.249999 0.872355 O\n0.100860 0.006065 0.902866 O\n0.100860 0.493934 0.902866 O\n0.765105 0.749999 0.130768 P\n0.265104 0.749999 0.369232 P\n0.734894 0.249999 0.630768 P\n0.234894 0.249999 0.869232 P\n0.226964 0.249999 0.144257 Sn\n0.726964 0.249999 0.355743 Sn\n0.273038 0.749999 0.644257 Sn\n0.773036 0.749999 0.855744 Sn\n",
"nsites": 36,
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],
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"formula_full": "Na4 Sn4 P4 H4 O16 F4",
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},
{
"id": "oqmd-114156",
"created_at": "2022-09-04T15:33:16.186288Z",
"updated_at": "2022-09-04T15:33:16.186316Z",
"structure_string": "Zn4 P4 H20 C4 N4 Cl4 O12\n1.0\n4.697225 0.000000 -0.001953\n0.000000 15.483528 0.000000\n-2.375263 0.000000 7.712458\nC Cl H N O P Zn\n4 4 20 4 12 4 4\ndirect\n0.906366 0.074108 0.185623 C\n0.093633 0.574108 0.314376 C\n0.906366 0.425892 0.685623 C\n0.093634 0.925892 0.814376 C\n0.443615 0.416561 0.119570 Cl\n0.556387 0.916561 0.380431 Cl\n0.443613 0.083439 0.619570 Cl\n0.556387 0.583439 0.880431 Cl\n0.051207 0.636581 0.078013 H\n0.729840 0.039142 0.090007 H\n0.289866 0.553074 0.119601 H\n0.394378 0.648513 0.217914 H\n0.086192 0.027974 0.242383 H\n0.913808 0.527974 0.257618 H\n0.605624 0.148513 0.282087 H\n0.710134 0.053074 0.380400 H\n0.270160 0.539142 0.409994 H\n0.948793 0.136581 0.421987 H\n0.051205 0.863419 0.578013 H\n0.729840 0.460858 0.590007 H\n0.289866 0.946926 0.619601 H\n0.394376 0.851487 0.717914 H\n0.086192 0.472026 0.742382 H\n0.913808 0.972026 0.757618 H\n0.605623 0.351487 0.782086 H\n0.710134 0.446927 0.880399 H\n0.270160 0.960858 0.909994 H\n0.948794 0.363419 0.921988 H\n0.213565 0.605662 0.174707 N\n0.786434 0.105662 0.325294 N\n0.213566 0.894338 0.674707 N\n0.786435 0.394338 0.825294 N\n0.208253 0.778722 0.011607 O\n0.793605 0.883523 0.034063 O\n0.273417 0.208527 0.235645 O\n0.726582 0.708527 0.264354 O\n0.206394 0.383523 0.465936 O\n0.791746 0.278723 0.488392 O\n0.208253 0.721277 0.511607 O\n0.793605 0.616477 0.534063 O\n0.273417 0.291473 0.735645 O\n0.726583 0.791473 0.764354 O\n0.206395 0.116477 0.965936 O\n0.791747 0.221277 0.988393 O\n0.049214 0.162038 0.083287 P\n0.950788 0.662038 0.416714 P\n0.049214 0.337962 0.583287 P\n0.950786 0.837962 0.916714 P\n0.583003 0.822342 0.175516 Zn\n0.416999 0.322342 0.324485 Zn\n0.583001 0.677658 0.675516 Zn\n0.416999 0.177658 0.824485 Zn\n",
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],
"chemical_system": "C-Cl-H-N-O-P-Zn",
"density": 2.4975763777549966,
"density_atomic": 0.09271603679513016,
"volume": 560.8522732146297,
"volume_molar": 6.495252567047072,
"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
"formation_energy": -1.15144532584459,
"spacegroup": 14
},
{
"id": "oqmd-1557473",
"created_at": "2022-09-04T15:55:46.581784Z",
"updated_at": "2022-09-04T15:55:46.581812Z",
"structure_string": "Tb4 Er2 Se2 S2 N2 O2\n1.0\n7.558754 -1.937439 0.000000\n7.558754 1.937439 0.000000\n-1.403237 0.000000 9.532771\nEr N O S Se Tb\n2 2 2 2 2 4\ndirect\n0.389718 0.389718 0.052980 Er\n0.610282 0.610282 0.947020 Er\n0.902652 0.902652 0.182954 N\n0.097348 0.097348 0.817046 N\n0.538744 0.538744 0.136243 O\n0.461256 0.461256 0.863757 O\n0.214085 0.214085 0.146891 S\n0.785915 0.785915 0.853109 S\n0.629216 0.629216 0.474857 Se\n0.370784 0.370784 0.525143 Se\n0.049228 0.049228 0.257965 Tb\n0.799724 0.799724 0.318029 Tb\n0.200276 0.200276 0.681971 Tb\n0.950772 0.950772 0.742035 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"N",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Er-N-O-S-Se-Tb",
"density": 7.4477260188472405,
"density_atomic": 0.05014188200168155,
"volume": 279.2077090271661,
"volume_molar": 12.010200893133696,
"formula_full": "Tb4 Er2 Se2 S2 N2 O2",
"formula_reduced": "Tb2ErSeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.294018894224137,
"spacegroup": 12
},
{
"id": "oqmd-1557123",
"created_at": "2022-09-04T15:55:46.800628Z",
"updated_at": "2022-09-04T15:55:46.800651Z",
"structure_string": "Dy4 Y2 Se2 S2 N2 O2\n1.0\n7.563762 -1.936162 0.000000\n7.563762 1.936162 0.000000\n-1.414509 0.000000 9.518274\nDy N O S Se Y\n4 2 2 2 2 2\ndirect\n0.200162 0.200162 0.180808 Dy\n0.611113 0.611113 0.447395 Dy\n0.388887 0.388887 0.552605 Dy\n0.799838 0.799838 0.819192 Dy\n0.097907 0.097907 0.314356 N\n0.902093 0.902093 0.685644 N\n0.461765 0.461765 0.361890 O\n0.538235 0.538235 0.638110 O\n0.786257 0.786257 0.348957 S\n0.213743 0.213743 0.651043 S\n0.370879 0.370879 0.024888 Se\n0.629121 0.629121 0.975112 Se\n0.951616 0.951616 0.240602 Y\n0.048384 0.048384 0.759398 Y\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"N",
"O",
"S",
"Se",
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],
"chemical_system": "Dy-N-O-S-Se-Y",
"density": 6.610814799088784,
"density_atomic": 0.05021810151678166,
"volume": 278.7839360140196,
"volume_molar": 11.99197217359471,
"formula_full": "Dy4 Y2 Se2 S2 N2 O2",
"formula_reduced": "Dy2YSeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.476321165509852,
"spacegroup": 12
}
]
}