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{
"id": "oqmd-1558231",
"created_at": "2022-09-04T15:55:42.138851Z",
"updated_at": "2022-09-04T15:55:42.138877Z",
"structure_string": "Nd2 Sm2 Dy2 Se4 N2 O2\n1.0\n7.901535 -1.985184 0.000000\n7.901535 1.985184 0.000000\n-1.573190 0.000000 9.899549\nDy N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.048434 0.048434 0.255727 Dy\n0.951566 0.951566 0.744273 Dy\n0.906613 0.906613 0.195465 N\n0.093387 0.093387 0.804535 N\n0.389815 0.389815 0.054957 Nd\n0.610185 0.610185 0.945043 Nd\n0.538335 0.538335 0.141144 O\n0.461665 0.461665 0.858856 O\n0.214417 0.214417 0.154320 Se\n0.628235 0.628235 0.462845 Se\n0.371765 0.371765 0.537155 Se\n0.785583 0.785583 0.845680 Se\n0.808534 0.808534 0.332246 Sm\n0.191466 0.191466 0.667754 Sm\n",
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{
"id": "oqmd-1558624",
"created_at": "2022-09-04T15:55:41.444241Z",
"updated_at": "2022-09-04T15:55:41.444263Z",
"structure_string": "Nd2 Y2 Ho2 Se4 N2 O2\n1.0\n7.805892 -1.963194 0.000000\n7.805892 1.963194 0.000000\n-1.555921 0.000000 9.806514\nHo N Nd O Se Y\n2 2 2 2 4 2\ndirect\n0.050825 0.050825 0.249520 Ho\n0.949175 0.949175 0.750480 Ho\n0.908739 0.908739 0.186741 N\n0.091261 0.091261 0.813259 N\n0.808970 0.808970 0.328742 Nd\n0.191030 0.191030 0.671258 Nd\n0.539795 0.539795 0.134985 O\n0.460205 0.460205 0.865015 O\n0.214910 0.214910 0.143554 Se\n0.626076 0.626076 0.459050 Se\n0.373924 0.373924 0.540950 Se\n0.785090 0.785090 0.856446 Se\n0.393880 0.393880 0.056009 Y\n0.606120 0.606120 0.943991 Y\n",
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"density_atomic": 0.04657980124131069,
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"formula_full": "Nd2 Y2 Ho2 Se4 N2 O2",
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"spacegroup": 12
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{
"id": "oqmd-1558173",
"created_at": "2022-09-04T15:55:42.218716Z",
"updated_at": "2022-09-04T15:55:42.218740Z",
"structure_string": "Nd2 Sm2 Er2 Se4 N2 O2\n1.0\n7.849775 -1.985965 0.000000\n7.849775 1.985965 0.000000\n-1.159102 0.000000 9.767470\nEr N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.605330 0.605330 0.445702 Er\n0.394670 0.394670 0.554298 Er\n0.097230 0.097230 0.321311 N\n0.902770 0.902770 0.678689 N\n0.198930 0.198930 0.177013 Nd\n0.801070 0.801070 0.822987 Nd\n0.464717 0.464717 0.365859 O\n0.535283 0.535283 0.634141 O\n0.374631 0.374631 0.027325 Se\n0.788454 0.788454 0.358412 Se\n0.211546 0.211546 0.641588 Se\n0.625369 0.625369 0.972675 Se\n0.955242 0.955242 0.241790 Sm\n0.044758 0.044758 0.758210 Sm\n",
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"elements": [
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],
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"density_atomic": 0.045971339154103216,
"volume": 304.53757183513363,
"volume_molar": 13.099772316427044,
"formula_full": "Nd2 Sm2 Er2 Se4 N2 O2",
"formula_reduced": "NdSmErSe2NO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
},
{
"id": "oqmd-1558284",
"created_at": "2022-09-04T15:55:42.332166Z",
"updated_at": "2022-09-04T15:55:42.332182Z",
"structure_string": "Dy2 Ho4 Se2 S2 N2 O2\n1.0\n7.693087 -1.911939 0.000000\n7.693087 1.911939 0.000000\n-1.528163 0.000000 9.412530\nDy Ho N O S Se\n2 4 2 2 2 2\ndirect\n0.607070 0.607070 0.440286 Dy\n0.392930 0.392930 0.559714 Dy\n0.191878 0.191878 0.165396 Ho\n0.947769 0.947769 0.235225 Ho\n0.052231 0.052231 0.764775 Ho\n0.808122 0.808122 0.834604 Ho\n0.092374 0.092374 0.300693 N\n0.907626 0.907626 0.699307 N\n0.459784 0.459784 0.360239 O\n0.540216 0.540216 0.639761 O\n0.366211 0.366211 0.031475 S\n0.633789 0.633789 0.968525 S\n0.784341 0.784341 0.348838 Se\n0.215659 0.215659 0.651162 Se\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Dy-Ho-N-O-S-Se",
"density": 7.596970563293805,
"density_atomic": 0.050561155515352015,
"volume": 276.8924059844547,
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"formula_full": "Dy2 Ho4 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558556",
"created_at": "2022-09-04T15:55:42.512636Z",
"updated_at": "2022-09-04T15:55:42.512663Z",
"structure_string": "Tb2 Sm2 Y2 Se4 N2 O2\n1.0\n7.808981 -1.964525 0.000000\n7.808981 1.964525 0.000000\n-1.299537 0.000000 9.689951\nN O Se Sm Tb Y\n2 2 4 2 2 2\ndirect\n0.097001 0.097001 0.306460 N\n0.902999 0.902999 0.693540 N\n0.463559 0.463559 0.357343 O\n0.536441 0.536441 0.642657 O\n0.370246 0.370246 0.027506 Se\n0.787333 0.787333 0.345173 Se\n0.212667 0.212667 0.654827 Se\n0.629754 0.629754 0.972494 Se\n0.610043 0.610043 0.444876 Sm\n0.389957 0.389957 0.555124 Sm\n0.955215 0.955215 0.237404 Tb\n0.044785 0.044785 0.762596 Tb\n0.196523 0.196523 0.171503 Y\n0.803477 0.803477 0.828497 Y\n",
"nsites": 14,
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"elements": [
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"Y"
],
"chemical_system": "N-O-Se-Sm-Tb-Y",
"density": 6.5472681887162505,
"density_atomic": 0.04708954922108871,
"volume": 297.30588276114145,
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"formula_full": "Tb2 Sm2 Y2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557725",
"created_at": "2022-09-04T15:55:38.011470Z",
"updated_at": "2022-09-04T15:55:38.011496Z",
"structure_string": "Dy2 Er4 Se2 S2 N2 O2\n1.0\n7.506443 -1.916041 0.000000\n7.506443 1.916041 0.000000\n-1.517148 0.000000 9.483188\nDy Er N O S Se\n2 4 2 2 2 2\ndirect\n0.801444 0.801444 0.319969 Dy\n0.198556 0.198556 0.680031 Dy\n0.389448 0.389448 0.054092 Er\n0.050624 0.050624 0.254544 Er\n0.949376 0.949376 0.745456 Er\n0.610552 0.610552 0.945908 Er\n0.904366 0.904366 0.186245 N\n0.095634 0.095634 0.813755 N\n0.540064 0.540064 0.136246 O\n0.459936 0.459936 0.863754 O\n0.214663 0.214663 0.147477 S\n0.785337 0.785337 0.852523 S\n0.629627 0.629627 0.470315 Se\n0.370373 0.370373 0.529685 Se\n",
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"volume": 272.7867961816831,
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"formula_full": "Dy2 Er4 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558311",
"created_at": "2022-09-04T15:55:41.791242Z",
"updated_at": "2022-09-04T15:55:41.791260Z",
"structure_string": "Nd2 Gd2 Dy2 S4 N2 O2\n1.0\n7.647395 -1.946487 0.000000\n7.647395 1.946487 0.000000\n-1.341333 0.000000 9.461291\nDy Gd N Nd O S\n2 2 2 2 2 4\ndirect\n0.797067 0.797067 0.324071 Dy\n0.202933 0.202933 0.675929 Dy\n0.387737 0.387737 0.052840 Gd\n0.612263 0.612263 0.947160 Gd\n0.899183 0.899183 0.190516 N\n0.100817 0.100817 0.809484 N\n0.048337 0.048337 0.274905 Nd\n0.951663 0.951663 0.725095 Nd\n0.537011 0.537011 0.140862 O\n0.462989 0.462989 0.859138 O\n0.213358 0.213358 0.153018 S\n0.636632 0.636632 0.483756 S\n0.363368 0.363368 0.516244 S\n0.786642 0.786642 0.846982 S\n",
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"elements": [
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],
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"density": 6.580631247679141,
"density_atomic": 0.04970300075163986,
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"formula_full": "Nd2 Gd2 Dy2 S4 N2 O2",
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},
{
"id": "oqmd-1557945",
"created_at": "2022-09-04T15:55:41.956962Z",
"updated_at": "2022-09-04T15:55:41.956984Z",
"structure_string": "Tb2 Nd2 Dy2 S4 N2 O2\n1.0\n7.656106 -1.932717 0.000000\n7.656106 1.932717 0.000000\n-1.667614 0.000000 9.534759\nDy N Nd O S Tb\n2 2 2 2 4 2\ndirect\n0.948194 0.948194 0.232995 Dy\n0.051806 0.051806 0.767005 Dy\n0.094924 0.094924 0.297096 N\n0.905076 0.905076 0.702904 N\n0.613875 0.613875 0.445398 Nd\n0.386125 0.386125 0.554602 Nd\n0.460056 0.460056 0.354629 O\n0.539944 0.539944 0.645371 O\n0.365486 0.365486 0.030600 S\n0.785433 0.785433 0.339353 S\n0.214567 0.214567 0.660647 S\n0.634514 0.634514 0.969400 S\n0.196524 0.196524 0.165883 Tb\n0.803476 0.803476 0.834117 Tb\n",
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"spacegroup": 12
},
{
"id": "oqmd-1557827",
"created_at": "2022-09-04T15:55:38.436229Z",
"updated_at": "2022-09-04T15:55:38.436241Z",
"structure_string": "Tb2 Ho2 Er2 Se4 N2 O2\n1.0\n7.715996 -1.939578 0.000000\n7.715996 1.939578 0.000000\n-1.362326 0.000000 9.591273\nEr Ho N O Se Tb\n2 2 2 2 4 2\ndirect\n0.952517 0.952517 0.244177 Er\n0.047483 0.047483 0.755823 Er\n0.607002 0.607002 0.443525 Ho\n0.392998 0.392998 0.556475 Ho\n0.094604 0.094604 0.311472 N\n0.905396 0.905396 0.688528 N\n0.462102 0.462102 0.362659 O\n0.537898 0.537898 0.637341 O\n0.372402 0.372402 0.032309 Se\n0.786362 0.786362 0.351952 Se\n0.213638 0.213638 0.648048 Se\n0.627598 0.627598 0.967691 Se\n0.194317 0.194317 0.173310 Tb\n0.805683 0.805683 0.826690 Tb\n",
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},
{
"id": "oqmd-1557573",
"created_at": "2022-09-04T15:55:50.181780Z",
"updated_at": "2022-09-04T15:55:50.181799Z",
"structure_string": "Y2 Er4 Se2 S2 N2 O2\n1.0\n7.674770 -1.907155 0.000000\n7.674770 1.907155 0.000000\n-1.502958 0.000000 9.383106\nEr N O S Se Y\n4 2 2 2 2 2\ndirect\n0.948561 0.948561 0.236757 Er\n0.606092 0.606092 0.440451 Er\n0.393908 0.393908 0.559549 Er\n0.051439 0.051439 0.763243 Er\n0.092383 0.092383 0.303050 N\n0.907617 0.907617 0.696950 N\n0.460979 0.460979 0.360921 O\n0.539021 0.539021 0.639079 O\n0.366857 0.366857 0.034053 S\n0.633143 0.633143 0.965947 S\n0.785537 0.785537 0.352407 Se\n0.214463 0.214463 0.647593 Se\n0.192996 0.192996 0.165965 Y\n0.807004 0.807004 0.834035 Y\n",
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],
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"density_atomic": 0.050968289322876614,
"volume": 274.68059426738967,
"volume_molar": 11.815465733704784,
"formula_full": "Y2 Er4 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557575",
"created_at": "2022-09-04T15:55:50.191647Z",
"updated_at": "2022-09-04T15:55:50.191672Z",
"structure_string": "Nd2 Ho2 Er2 S4 N2 O2\n1.0\n7.579117 -1.931166 0.000000\n7.579117 1.931166 0.000000\n-1.207611 0.000000 9.354737\nEr Ho N Nd O S\n2 2 2 2 2 4\ndirect\n0.795452 0.795452 0.321550 Er\n0.204548 0.204548 0.678450 Er\n0.388629 0.388629 0.053195 Ho\n0.611371 0.611371 0.946805 Ho\n0.897781 0.897781 0.187223 N\n0.102219 0.102219 0.812777 N\n0.046822 0.046822 0.276410 Nd\n0.953178 0.953178 0.723590 Nd\n0.536601 0.536601 0.139968 O\n0.463399 0.463399 0.860032 O\n0.213049 0.213049 0.151903 S\n0.636598 0.636598 0.487326 S\n0.363402 0.363402 0.512674 S\n0.786951 0.786951 0.848097 S\n",
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"elements": [
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],
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"density": 6.919684071825792,
"density_atomic": 0.05112440183977893,
"volume": 273.8418347441058,
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"formula_full": "Nd2 Ho2 Er2 S4 N2 O2",
"formula_reduced": "NdHoErS2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.528981441797472,
"spacegroup": 12
},
{
"id": "oqmd-1557640",
"created_at": "2022-09-04T15:55:50.055964Z",
"updated_at": "2022-09-04T15:55:50.055986Z",
"structure_string": "Tb2 Er2 Tm2 S4 N2 O2\n1.0\n7.510397 -1.889889 0.000000\n7.510397 1.889889 0.000000\n-1.655100 0.000000 9.313530\nEr N O S Tb Tm\n2 2 2 4 2 2\ndirect\n0.803834 0.803834 0.330781 Er\n0.196166 0.196166 0.669219 Er\n0.905686 0.905686 0.199554 N\n0.094314 0.094314 0.800446 N\n0.540802 0.540802 0.141823 O\n0.459198 0.459198 0.858177 O\n0.215092 0.215092 0.154799 S\n0.635079 0.635079 0.468832 S\n0.364921 0.364921 0.531168 S\n0.784908 0.784908 0.845201 S\n0.388327 0.388327 0.056145 Tb\n0.611673 0.611673 0.943855 Tb\n0.052978 0.052978 0.263889 Tm\n0.947022 0.947022 0.736111 Tm\n",
"nsites": 14,
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"elements": [
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"Tm"
],
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"density": 7.40182160443126,
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"formula_full": "Tb2 Er2 Tm2 S4 N2 O2",
"formula_reduced": "TbErTmS2NO",
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"spacegroup": 12
}
]
}