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{
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"results": [
{
"id": "oqmd-1557396",
"created_at": "2022-09-04T15:55:49.588786Z",
"updated_at": "2022-09-04T15:55:49.588814Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.605196 -1.969351 0.000000\n7.605196 1.969351 0.000000\n-0.680460 0.000000 9.495013\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.611925 0.611925 0.453009 Er\n0.388075 0.388075 0.546991 Er\n0.212552 0.212552 0.186923 Gd\n0.787448 0.787448 0.813077 Gd\n0.107835 0.107835 0.329453 N\n0.892165 0.892165 0.670547 N\n0.966150 0.966150 0.226974 Nd\n0.033850 0.033850 0.773026 Nd\n0.469173 0.469173 0.359264 O\n0.530827 0.530827 0.640736 O\n0.792984 0.792984 0.349504 S\n0.207016 0.207016 0.650496 S\n0.376085 0.376085 0.002247 Se\n0.623915 0.623915 0.997753 Se\n",
"nsites": 14,
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{
"id": "oqmd-1557548",
"created_at": "2022-09-04T15:55:49.615496Z",
"updated_at": "2022-09-04T15:55:49.615521Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.552587 -1.936133 0.000000\n7.552587 1.936133 0.000000\n-1.461138 0.000000 9.535722\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.610069 0.610069 0.446445 Er\n0.389931 0.389931 0.553555 Er\n0.096716 0.096716 0.316283 N\n0.903284 0.903284 0.683717 N\n0.460538 0.460538 0.364530 O\n0.539462 0.539462 0.635470 O\n0.785288 0.785288 0.353411 S\n0.214712 0.214712 0.646589 S\n0.370662 0.370662 0.027161 Se\n0.629338 0.629338 0.972839 Se\n0.199434 0.199434 0.181639 Tb\n0.800566 0.800566 0.818361 Tb\n0.949646 0.949646 0.243538 Y\n0.050354 0.050354 0.756462 Y\n",
"nsites": 14,
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"elements": [
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"volume": 278.87815784203923,
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"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbYErSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557409",
"created_at": "2022-09-04T15:55:49.628849Z",
"updated_at": "2022-09-04T15:55:49.628869Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.568288 -1.933739 0.000000\n7.568288 1.933739 0.000000\n-1.329395 0.000000 9.491964\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.797967 0.797967 0.319161 Er\n0.202033 0.202033 0.680839 Er\n0.900258 0.900258 0.186686 N\n0.099742 0.099742 0.813314 N\n0.538037 0.538037 0.139983 O\n0.461963 0.461963 0.860017 O\n0.213284 0.213284 0.152477 S\n0.786716 0.786716 0.847523 S\n0.630686 0.630686 0.478500 Se\n0.369314 0.369314 0.521500 Se\n0.046620 0.046620 0.262218 Tb\n0.953380 0.953380 0.737782 Tb\n0.387499 0.387499 0.052595 Y\n0.612501 0.612501 0.947405 Y\n",
"nsites": 14,
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"elements": [
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"density": 6.647633044423233,
"density_atomic": 0.050390242829621894,
"volume": 277.8315644823625,
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"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-70513",
"created_at": "2022-09-04T15:33:37.500507Z",
"updated_at": "2022-09-04T15:33:37.500533Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-6.935927 -6.935927 6.935927\n-6.935927 6.935927 -6.935927\n6.935927 -6.935927 -6.935927\nC Cl N O P S Sb\n12 12 12 4 4 12 4\ndirect\n0.772366 0.483606 0.000000 C\n0.483606 0.772366 0.000000 C\n0.711240 0.227634 0.227634 C\n0.227634 0.711240 0.227634 C\n0.516395 0.516395 0.288760 C\n0.772366 0.000000 0.483606 C\n0.000000 0.772366 0.483606 C\n0.516395 0.288760 0.516395 C\n0.288760 0.516395 0.516395 C\n0.227634 0.227634 0.711240 C\n0.483606 0.000000 0.772366 C\n0.000000 0.483606 0.772366 C\n0.375347 0.178448 0.000000 Cl\n0.178448 0.375347 0.000000 Cl\n0.375347 0.000000 0.178448 Cl\n0.000000 0.375347 0.178448 Cl\n0.821552 0.821552 0.196899 Cl\n0.178448 0.000000 0.375347 Cl\n0.000000 0.178448 0.375347 Cl\n0.803101 0.624653 0.624653 Cl\n0.624653 0.803101 0.624653 Cl\n0.624653 0.624653 0.803101 Cl\n0.821552 0.196899 0.821552 Cl\n0.196899 0.821552 0.821552 Cl\n0.869141 0.558423 0.000000 N\n0.558423 0.869141 0.000000 N\n0.689281 0.130858 0.130858 N\n0.130858 0.689281 0.130858 N\n0.441578 0.441578 0.310718 N\n0.441578 0.310718 0.441578 N\n0.310718 0.441578 0.441578 N\n0.869141 0.000000 0.558423 N\n0.000000 0.869141 0.558423 N\n0.130858 0.130858 0.689281 N\n0.558423 0.000000 0.869141 N\n0.000000 0.558423 0.869141 N\n0.779194 0.000000 0.000000 O\n0.000000 0.779194 0.000000 O\n0.220805 0.220805 0.220805 O\n0.000000 0.000000 0.779194 O\n0.654711 0.000000 0.000000 P\n0.000000 0.654711 0.000000 P\n0.345289 0.345289 0.345289 P\n0.000000 0.000000 0.654711 P\n0.647607 0.388740 0.000000 S\n0.388740 0.647607 0.000000 S\n0.611259 0.611259 0.258867 S\n0.741132 0.352393 0.352393 S\n0.352393 0.741132 0.352393 S\n0.647607 0.000000 0.388740 S\n0.000000 0.647607 0.388740 S\n0.611259 0.258867 0.611259 S\n0.258867 0.611259 0.611259 S\n0.388740 0.000000 0.647607 S\n0.000000 0.388740 0.647607 S\n0.352393 0.352393 0.741132 S\n0.209379 0.000000 0.000000 Sb\n0.000000 0.209379 0.000000 Sb\n0.000000 0.000000 0.209379 Sb\n0.790621 0.790621 0.790621 Sb\n",
"nsites": 60,
"nelements": 7,
"elements": [
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"Cl",
"N",
"O",
"P",
"S",
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],
"chemical_system": "C-Cl-N-O-P-S-Sb",
"density": 2.236196796848611,
"density_atomic": 0.044954970634212756,
"volume": 1334.668873175446,
"volume_molar": 13.395939703755205,
"formula_full": "Sb4 P4 C12 S12 N12 Cl12 O4",
"formula_reduced": "SbPC3S3N3Cl3O",
"formula_anonymous": "ABCD3E3F3G3",
"formation_energy": -0.504452283817777,
"spacegroup": 217
},
{
"id": "oqmd-1557552",
"created_at": "2022-09-04T15:55:49.628032Z",
"updated_at": "2022-09-04T15:55:49.628070Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.531134 -1.929035 0.000000\n7.531134 1.929035 0.000000\n-1.304058 0.000000 9.456158\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.797911 0.797911 0.317629 Er\n0.202089 0.202089 0.682371 Er\n0.388574 0.388574 0.052713 Ho\n0.611426 0.611426 0.947287 Ho\n0.900446 0.900446 0.184426 N\n0.099554 0.099554 0.815574 N\n0.537705 0.537705 0.138661 O\n0.462295 0.462295 0.861339 O\n0.213280 0.213280 0.151202 S\n0.786720 0.786720 0.848798 S\n0.630240 0.630240 0.479312 Se\n0.369760 0.369760 0.520688 Se\n0.046660 0.046660 0.261961 Tb\n0.953340 0.953340 0.738039 Tb\n",
"nsites": 14,
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"elements": [
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"density": 7.641016387963119,
"density_atomic": 0.05095453439098043,
"volume": 274.7547429749092,
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"formula_full": "Tb2 Ho2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557630",
"created_at": "2022-09-04T15:55:49.986828Z",
"updated_at": "2022-09-04T15:55:49.986837Z",
"structure_string": "Dy2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.698186 -1.919325 0.000000\n7.698186 1.919325 0.000000\n-1.458873 0.000000 9.408437\nDy Er N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.193867 0.193867 0.167527 Dy\n0.806133 0.806133 0.832473 Dy\n0.606047 0.606047 0.440737 Er\n0.393953 0.393953 0.559263 Er\n0.093938 0.093938 0.304432 N\n0.906062 0.906062 0.695568 N\n0.461178 0.461178 0.361827 O\n0.538822 0.538822 0.638173 O\n0.365795 0.365795 0.030650 S\n0.634205 0.634205 0.969350 S\n0.785265 0.785265 0.352349 Se\n0.214735 0.214735 0.647651 Se\n0.948813 0.948813 0.234830 Y\n0.051187 0.051187 0.765170 Y\n",
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"elements": [
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"formula_full": "Dy2 Y2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557593",
"created_at": "2022-09-04T15:55:50.231204Z",
"updated_at": "2022-09-04T15:55:50.231216Z",
"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.541725 -1.931040 0.000000\n7.541725 1.931040 0.000000\n-1.261895 0.000000 9.456732\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.611085 0.611085 0.447851 Er\n0.388915 0.388915 0.552149 Er\n0.953994 0.953994 0.237409 Gd\n0.046006 0.046006 0.762591 Gd\n0.203109 0.203109 0.183437 Ho\n0.796891 0.796891 0.816563 Ho\n0.100319 0.100319 0.317896 N\n0.899681 0.899681 0.682104 N\n0.463110 0.463110 0.361837 O\n0.536890 0.536890 0.638163 O\n0.787250 0.787250 0.350776 S\n0.212750 0.212750 0.649224 S\n0.370113 0.370113 0.019533 Se\n0.629887 0.629887 0.980467 Se\n",
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"elements": [
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"formula_full": "Gd2 Ho2 Er2 Se2 S2 N2 O2",
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{
"id": "oqmd-1557542",
"created_at": "2022-09-04T15:55:50.046087Z",
"updated_at": "2022-09-04T15:55:50.046112Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.551161 -1.929332 0.000000\n7.551161 1.929332 0.000000\n-1.531765 0.000000 9.563474\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.050124 0.050124 0.255536 Er\n0.949876 0.949876 0.744464 Er\n0.904258 0.904258 0.189621 N\n0.095742 0.095742 0.810379 N\n0.539670 0.539670 0.138467 O\n0.460330 0.460330 0.861533 O\n0.214342 0.214342 0.150823 S\n0.785658 0.785658 0.849177 S\n0.629805 0.629805 0.469461 Se\n0.370195 0.370195 0.530539 Se\n0.388299 0.388299 0.053958 Tb\n0.611701 0.611701 0.946042 Tb\n0.801689 0.801689 0.322187 Y\n0.198311 0.198311 0.677813 Y\n",
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"formula_full": "Tb2 Y2 Er2 Se2 S2 N2 O2",
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{
"id": "oqmd-1557554",
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"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.587660 -1.948679 0.000000\n7.587660 1.948679 0.000000\n-1.623027 0.000000 9.716807\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.390855 0.390855 0.052284 Er\n0.609145 0.609145 0.947716 Er\n0.051528 0.051528 0.248600 Ho\n0.948472 0.948472 0.751400 Ho\n0.905818 0.905818 0.179724 N\n0.094182 0.094182 0.820276 N\n0.803010 0.803010 0.321050 Nd\n0.196990 0.196990 0.678950 Nd\n0.539765 0.539765 0.133377 O\n0.460235 0.460235 0.866623 O\n0.213744 0.213744 0.142150 S\n0.786256 0.786256 0.857850 S\n0.624720 0.624720 0.463763 Se\n0.375280 0.375280 0.536237 Se\n",
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"elements": [
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"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdHoErSeSNO",
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},
{
"id": "oqmd-1557609",
"created_at": "2022-09-04T15:55:50.283076Z",
"updated_at": "2022-09-04T15:55:50.283101Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.581718 -1.962449 0.000000\n7.581718 1.962449 0.000000\n-0.619426 0.000000 9.449412\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.213804 0.213804 0.185608 Er\n0.786196 0.786196 0.814392 Er\n0.110890 0.110890 0.326353 N\n0.889110 0.889110 0.673647 N\n0.969456 0.969456 0.222566 Nd\n0.030544 0.030544 0.777434 Nd\n0.469978 0.469978 0.355034 O\n0.530022 0.530022 0.644966 O\n0.793152 0.793152 0.341918 S\n0.206848 0.206848 0.658082 S\n0.625549 0.625549 0.001788 Se\n0.374451 0.374451 0.998212 Se\n0.614662 0.614662 0.454038 Y\n0.385338 0.385338 0.545962 Y\n",
"nsites": 14,
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"elements": [
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"formula_full": "Nd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdYErSeSNO",
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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",
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"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
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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",
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"formula_full": "K2 P2 H10 C4 S2 N6 O8",
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}
]
}