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{
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"results": [
{
"id": "oqmd-1557324",
"created_at": "2022-09-04T15:55:47.507396Z",
"updated_at": "2022-09-04T15:55:47.507411Z",
"structure_string": "Tb2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.721372 -1.921700 0.000000\n7.721372 1.921700 0.000000\n-1.504454 0.000000 9.442569\nHo N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.807214 0.807214 0.334262 Ho\n0.192786 0.192786 0.665738 Ho\n0.906408 0.906408 0.200251 N\n0.093592 0.093592 0.799749 N\n0.539482 0.539482 0.140584 O\n0.460518 0.460518 0.859416 O\n0.634360 0.634360 0.470280 S\n0.365640 0.365640 0.529720 S\n0.215130 0.215130 0.152640 Se\n0.784870 0.784870 0.847360 Se\n0.392719 0.392719 0.059599 Tb\n0.607281 0.607281 0.940401 Tb\n0.051394 0.051394 0.267100 Y\n0.948606 0.948606 0.732900 Y\n",
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{
"id": "oqmd-1557643",
"created_at": "2022-09-04T15:55:47.011075Z",
"updated_at": "2022-09-04T15:55:47.011100Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.710890 -1.911651 0.000000\n7.710890 1.911651 0.000000\n-1.507405 0.000000 9.390023\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.807226 0.807226 0.334811 Er\n0.192774 0.192774 0.665189 Er\n0.051147 0.051147 0.266478 Ho\n0.948853 0.948853 0.733522 Ho\n0.906821 0.906821 0.201263 N\n0.093179 0.093179 0.798737 N\n0.539564 0.539564 0.141591 O\n0.460436 0.460436 0.858409 O\n0.635044 0.635044 0.469625 S\n0.364956 0.364956 0.530375 S\n0.215141 0.215141 0.152010 Se\n0.784859 0.784859 0.847990 Se\n0.392430 0.392430 0.059727 Y\n0.607570 0.607570 0.940273 Y\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.743777098350207,
"density_atomic": 0.05057294772588152,
"volume": 276.82784234535086,
"volume_molar": 11.907830234934224,
"formula_full": "Y2 Ho2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557233",
"created_at": "2022-09-04T15:55:47.885879Z",
"updated_at": "2022-09-04T15:55:47.885890Z",
"structure_string": "Tb2 Nd2 Y2 Se2 S2 N2 O2\n1.0\n7.804838 -1.954196 0.000000\n7.804838 1.954196 0.000000\n-1.628468 0.000000 9.657500\nN Nd O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.909030 0.909030 0.192262 N\n0.090970 0.090970 0.807738 N\n0.809729 0.809729 0.335674 Nd\n0.190271 0.190271 0.664326 Nd\n0.540396 0.540396 0.136834 O\n0.459604 0.459604 0.863166 O\n0.629402 0.629402 0.461490 S\n0.370598 0.370598 0.538510 S\n0.215504 0.215504 0.144741 Se\n0.784496 0.784496 0.855259 Se\n0.053414 0.053414 0.258179 Tb\n0.946586 0.946586 0.741821 Tb\n0.393863 0.393863 0.057569 Y\n0.606137 0.606137 0.942431 Y\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.009862738027124,
"density_atomic": 0.04752272221107563,
"volume": 294.59591851279015,
"volume_molar": 12.672129204325085,
"formula_full": "Tb2 Nd2 Y2 Se2 S2 N2 O2",
"formula_reduced": "TbNdYSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.315450183557469,
"spacegroup": 12
},
{
"id": "oqmd-1557241",
"created_at": "2022-09-04T15:55:47.914998Z",
"updated_at": "2022-09-04T15:55:47.915029Z",
"structure_string": "Tb2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.721372 -1.923324 0.000000\n7.721372 1.923324 0.000000\n-1.512038 0.000000 9.464826\nDy N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.948384 0.948384 0.234831 Dy\n0.051616 0.051616 0.765169 Dy\n0.092780 0.092780 0.300670 N\n0.907220 0.907220 0.699330 N\n0.460517 0.460517 0.359694 O\n0.539483 0.539483 0.640306 O\n0.365944 0.365944 0.031950 S\n0.634056 0.634056 0.968050 S\n0.784861 0.784861 0.348734 Se\n0.215139 0.215139 0.651266 Se\n0.607302 0.607302 0.440562 Tb\n0.392698 0.392698 0.559438 Tb\n0.192621 0.192621 0.165062 Y\n0.807379 0.807379 0.834938 Y\n",
"nsites": 14,
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"elements": [
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"density": 6.513682762678166,
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"formula_full": "Tb2 Dy2 Y2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557549",
"created_at": "2022-09-04T15:55:47.527235Z",
"updated_at": "2022-09-04T15:55:47.527256Z",
"structure_string": "Gd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.571166 -1.933766 0.000000\n7.571166 1.933766 0.000000\n-1.399840 0.000000 9.519953\nDy Er Gd N O S Se\n2 2 2 2 2 2 2\ndirect\n0.047021 0.047021 0.261726 Dy\n0.952979 0.952979 0.738274 Dy\n0.799122 0.799122 0.321305 Er\n0.200878 0.200878 0.678695 Er\n0.386946 0.386946 0.052379 Gd\n0.613054 0.613054 0.947621 Gd\n0.901009 0.901009 0.189482 N\n0.098991 0.098991 0.810518 N\n0.537616 0.537616 0.140874 O\n0.462384 0.462384 0.859126 O\n0.213453 0.213453 0.155113 S\n0.786547 0.786547 0.844887 S\n0.630211 0.630211 0.476208 Se\n0.369789 0.369789 0.523792 Se\n",
"nsites": 14,
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"elements": [
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"Gd",
"N",
"O",
"S",
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],
"chemical_system": "Dy-Er-Gd-N-O-S-Se",
"density": 7.482297618618857,
"density_atomic": 0.05022229414678296,
"volume": 278.7606627264514,
"volume_molar": 11.990971066354113,
"formula_full": "Gd2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.481196219914611,
"spacegroup": 12
},
{
"id": "oqmd-1557371",
"created_at": "2022-09-04T15:55:47.746874Z",
"updated_at": "2022-09-04T15:55:47.746898Z",
"structure_string": "Tb2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.570215 -1.937772 0.000000\n7.570215 1.937772 0.000000\n-1.392833 0.000000 9.514109\nHo N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.200558 0.200558 0.180173 Ho\n0.799442 0.799442 0.819827 Ho\n0.098742 0.098742 0.312848 N\n0.901258 0.901258 0.687152 N\n0.462124 0.462124 0.360766 O\n0.537876 0.537876 0.639234 O\n0.786606 0.786606 0.346886 S\n0.213394 0.213394 0.653114 S\n0.370379 0.370379 0.023761 Se\n0.629621 0.629621 0.976239 Se\n0.612014 0.612014 0.447674 Tb\n0.387986 0.387986 0.552326 Tb\n0.952410 0.952410 0.239142 Y\n0.047590 0.047590 0.760858 Y\n",
"nsites": 14,
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"elements": [
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"S",
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],
"chemical_system": "Ho-N-O-S-Se-Tb-Y",
"density": 6.5889657261452825,
"density_atomic": 0.0501555534553033,
"volume": 279.13160229557155,
"volume_molar": 12.006927139916224,
"formula_full": "Tb2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbYHoSeSNO",
"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557417",
"created_at": "2022-09-04T15:55:47.953945Z",
"updated_at": "2022-09-04T15:55:47.953970Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.540785 -1.926037 0.000000\n7.540785 1.926037 0.000000\n-1.526254 0.000000 9.536671\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.050522 0.050522 0.254599 Er\n0.949478 0.949478 0.745401 Er\n0.389235 0.389235 0.053594 Ho\n0.610765 0.610765 0.946406 Ho\n0.904270 0.904270 0.186346 N\n0.095730 0.095730 0.813654 N\n0.539764 0.539764 0.136898 O\n0.460236 0.460236 0.863102 O\n0.214398 0.214398 0.148102 S\n0.785602 0.785602 0.851898 S\n0.628589 0.628589 0.469502 Se\n0.371411 0.371411 0.530498 Se\n0.801830 0.801830 0.320894 Tb\n0.198170 0.198170 0.679106 Tb\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Er-Ho-N-O-S-Se-Tb",
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"volume": 277.0179942691196,
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"formula_full": "Tb2 Ho2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"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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"H",
"Li",
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],
"chemical_system": "Be-C-F-H-Li-N-O",
"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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"elements": [
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],
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"volume": 444.44599726961064,
"volume_molar": 7.4347676549338075,
"formula_full": "Na4 Sn4 P4 H4 O16 F4",
"formula_reduced": "NaSnPHO4F",
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"spacegroup": 62
},
{
"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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],
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"density_atomic": 0.09271603679513016,
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"formula_full": "Zn4 P4 H20 C4 N4 Cl4 O12",
"formula_reduced": "ZnPH5CNClO3",
"formula_anonymous": "ABCDEF3G5",
"formation_energy": -1.15144532584459,
"spacegroup": 14
},
{
"id": "oqmd-1558639",
"created_at": "2022-09-04T15:55:44.345681Z",
"updated_at": "2022-09-04T15:55:44.345699Z",
"structure_string": "Tb2 Dy2 Y2 Se4 N2 O2\n1.0\n7.748788 -1.951521 0.000000\n7.748788 1.951521 0.000000\n-1.279951 0.000000 9.605150\nDy N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.803363 0.803363 0.326164 Dy\n0.196637 0.196637 0.673836 Dy\n0.902697 0.902697 0.189716 N\n0.097303 0.097303 0.810284 N\n0.536281 0.536281 0.139561 O\n0.463719 0.463719 0.860439 O\n0.212703 0.212703 0.151111 Se\n0.628652 0.628652 0.473078 Se\n0.371348 0.371348 0.526922 Se\n0.787297 0.787297 0.848889 Se\n0.391670 0.391670 0.055419 Tb\n0.608330 0.608330 0.944581 Tb\n0.044931 0.044931 0.261095 Y\n0.955069 0.955069 0.738905 Y\n",
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"formula_full": "Tb2 Dy2 Y2 Se4 N2 O2",
"formula_reduced": "TbDyYSe2NO",
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{
"id": "oqmd-1558621",
"created_at": "2022-09-04T15:55:44.333425Z",
"updated_at": "2022-09-04T15:55:44.333450Z",
"structure_string": "Nd2 Sm2 Y2 Se4 N2 O2\n1.0\n7.895771 -1.990820 0.000000\n7.895771 1.990820 0.000000\n-1.224833 0.000000 9.764780\nN Nd O Se Sm Y\n2 2 2 4 2 2\ndirect\n0.900579 0.900579 0.194181 N\n0.099421 0.099421 0.805819 N\n0.388734 0.388734 0.054225 Nd\n0.611266 0.611266 0.945775 Nd\n0.535402 0.535402 0.144301 O\n0.464598 0.464598 0.855699 O\n0.212379 0.212379 0.157250 Se\n0.631571 0.631571 0.476930 Se\n0.368429 0.368429 0.523070 Se\n0.787621 0.787621 0.842750 Se\n0.043330 0.043330 0.267904 Sm\n0.956670 0.956670 0.732096 Sm\n0.801432 0.801432 0.327786 Y\n0.198568 0.198568 0.672214 Y\n",
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]
}