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{
"id": "oqmd-1558119",
"created_at": "2022-09-04T15:55:41.294395Z",
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"structure_string": "Tb2 Nd2 Dy2 Se4 N2 O2\n1.0\n7.819887 -1.974135 0.000000\n7.819887 1.974135 0.000000\n-1.414969 0.000000 9.801195\nDy N Nd O Se Tb\n2 2 2 2 4 2\ndirect\n0.393665 0.393665 0.054723 Dy\n0.606335 0.606335 0.945277 Dy\n0.905760 0.905760 0.183519 N\n0.094240 0.094240 0.816481 N\n0.805482 0.805482 0.326681 Nd\n0.194518 0.194518 0.673319 Nd\n0.537270 0.537270 0.135113 O\n0.462730 0.462730 0.864887 O\n0.213004 0.213004 0.143186 Se\n0.624861 0.624861 0.465183 Se\n0.375139 0.375139 0.534817 Se\n0.786996 0.786996 0.856814 Se\n0.047626 0.047626 0.252893 Tb\n0.952374 0.952374 0.747107 Tb\n",
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{
"id": "oqmd-1557980",
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"structure_string": "Tb2 Nd2 Dy2 S4 N2 O2\n1.0\n7.660576 -1.933525 0.000000\n7.660576 1.933525 0.000000\n-1.635459 0.000000 9.521230\nDy N Nd O S Tb\n2 2 2 2 4 2\ndirect\n0.197097 0.197097 0.166855 Dy\n0.802903 0.802903 0.833145 Dy\n0.095721 0.095721 0.297122 N\n0.904279 0.904279 0.702878 N\n0.614027 0.614027 0.445449 Nd\n0.385973 0.385973 0.554551 Nd\n0.460247 0.460247 0.354639 O\n0.539753 0.539753 0.645361 O\n0.364374 0.364374 0.028325 S\n0.785220 0.785220 0.338902 S\n0.214780 0.214780 0.661098 S\n0.635626 0.635626 0.971675 S\n0.948383 0.948383 0.231368 Tb\n0.051617 0.051617 0.768632 Tb\n",
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{
"id": "oqmd-1558564",
"created_at": "2022-09-04T15:55:41.309782Z",
"updated_at": "2022-09-04T15:55:41.309813Z",
"structure_string": "Tb2 Nd2 Y2 Se4 N2 O2\n1.0\n7.843531 -1.972480 0.000000\n7.843531 1.972480 0.000000\n-1.337872 0.000000 9.742128\nN Nd O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.096741 0.096741 0.303337 N\n0.903259 0.903259 0.696663 N\n0.611073 0.611073 0.445154 Nd\n0.388927 0.388927 0.554846 Nd\n0.463392 0.463392 0.355018 O\n0.536608 0.536608 0.644982 O\n0.369944 0.369944 0.027790 Se\n0.787334 0.787334 0.341808 Se\n0.212666 0.212666 0.658192 Se\n0.630056 0.630056 0.972210 Se\n0.955255 0.955255 0.236084 Tb\n0.044745 0.044745 0.763916 Tb\n0.195927 0.195927 0.169751 Y\n0.804073 0.804073 0.830249 Y\n",
"nsites": 14,
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"elements": [
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"volume": 301.4449778249848,
"volume_molar": 12.966743484693835,
"formula_full": "Tb2 Nd2 Y2 Se4 N2 O2",
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},
{
"id": "oqmd-1558033",
"created_at": "2022-09-04T15:55:41.240222Z",
"updated_at": "2022-09-04T15:55:41.240250Z",
"structure_string": "Nd2 Dy2 Er2 Se4 N2 O2\n1.0\n7.788892 -1.964000 0.000000\n7.788892 1.964000 0.000000\n-1.453456 0.000000 9.775285\nDy Er N Nd O Se\n2 2 2 2 2 4\ndirect\n0.049096 0.049096 0.250678 Dy\n0.950904 0.950904 0.749322 Dy\n0.394896 0.394896 0.055512 Er\n0.605104 0.605104 0.944488 Er\n0.907095 0.907095 0.182506 N\n0.092905 0.092905 0.817494 N\n0.806601 0.806601 0.326067 Nd\n0.193399 0.193399 0.673933 Nd\n0.538049 0.538049 0.133495 O\n0.461951 0.461951 0.866505 O\n0.213621 0.213621 0.141121 Se\n0.625116 0.625116 0.462956 Se\n0.374884 0.374884 0.537044 Se\n0.786379 0.786379 0.858879 Se\n",
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{
"id": "oqmd-644401",
"created_at": "2022-09-04T15:51:34.029881Z",
"updated_at": "2022-09-04T15:51:34.029920Z",
"structure_string": "Zn2 P4 H28 C4 N12 O12\n1.0\n0.000000 7.519611 7.045851\n5.705263 0.000000 7.045851\n5.705263 7.519611 0.000000\nC H N O P Zn\n4 28 12 12 4 2\ndirect\n0.137256 0.136093 0.093547 C\n0.156453 0.616896 0.112745 C\n0.616896 0.156453 0.113906 C\n0.136094 0.137256 0.633103 C\n0.038767 0.595596 0.012319 H\n0.606072 0.402256 0.033035 H\n0.873099 0.293697 0.209526 H\n0.237681 0.896682 0.211234 H\n0.630247 0.909307 0.222563 H\n0.607591 0.313922 0.233152 H\n0.909308 0.630246 0.237882 H\n0.253042 0.626864 0.242481 H\n0.012118 0.027436 0.340693 H\n0.595597 0.038767 0.353317 H\n0.040474 0.626321 0.376902 H\n0.280498 0.526906 0.496758 H\n0.027436 0.012118 0.619753 H\n0.372387 0.007520 0.623135 H\n0.293697 0.873099 0.623677 H\n0.016847 0.404665 0.642409 H\n0.216966 0.291363 0.643927 H\n0.896683 0.237680 0.654404 H\n0.526906 0.280498 0.695838 H\n0.554162 0.753241 0.723094 H\n0.313922 0.607590 0.845335 H\n0.291364 0.216965 0.847743 H\n0.626865 0.253041 0.877613 H\n0.404665 0.016847 0.936079 H\n0.626322 0.040473 0.956303 H\n0.402257 0.606071 0.958637 H\n0.753242 0.554161 0.969502 H\n0.007519 0.372388 0.996958 H\n0.993343 0.278746 0.101602 N\n0.019653 0.625706 0.119214 N\n0.600469 0.305028 0.133309 N\n0.130786 0.014571 0.230348 N\n0.625706 0.019653 0.235428 N\n0.148399 0.623690 0.256657 N\n0.014572 0.130786 0.624294 N\n0.278746 0.993343 0.626309 N\n0.116691 0.288807 0.649530 N\n0.288808 0.116690 0.944972 N\n0.305028 0.600469 0.961193 N\n0.623691 0.148398 0.971255 N\n0.441728 0.693854 0.115532 O\n0.629282 0.721225 0.193261 O\n0.652436 0.343633 0.387546 O\n0.721225 0.629282 0.456232 O\n0.793768 0.056738 0.528775 O\n0.501115 0.134467 0.556146 O\n0.862453 0.633614 0.597565 O\n0.343633 0.652435 0.616385 O\n0.056739 0.793767 0.620718 O\n0.693854 0.441728 0.748885 O\n0.134468 0.501115 0.808271 O\n0.633615 0.862452 0.906367 O\n0.609018 0.706662 0.050339 P\n0.616021 0.199661 0.543337 P\n0.706663 0.609018 0.633980 P\n0.199661 0.616020 0.640981 P\n0.581606 0.581606 0.418394 Zn\n0.831606 0.831605 0.668394 Zn\n",
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"formula_full": "Zn2 P4 H28 C4 N12 O12",
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{
"id": "oqmd-1557752",
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"structure_string": "Nd2 Dy2 Er2 S4 N2 O2\n1.0\n7.585302 -1.927312 0.000000\n7.585302 1.927312 0.000000\n-1.709191 0.000000 9.538862\nDy Er N Nd O S\n2 2 2 2 2 4\ndirect\n0.054009 0.054009 0.256195 Dy\n0.945991 0.945991 0.743805 Dy\n0.390887 0.390887 0.053653 Er\n0.609113 0.609113 0.946347 Er\n0.906759 0.906759 0.186270 N\n0.093241 0.093241 0.813730 N\n0.804716 0.804716 0.328722 Nd\n0.195284 0.195284 0.671278 Nd\n0.540554 0.540554 0.135179 O\n0.459446 0.459446 0.864821 O\n0.214292 0.214292 0.143471 S\n0.629456 0.629456 0.463070 S\n0.370544 0.370544 0.536930 S\n0.785708 0.785708 0.856529 S\n",
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{
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"created_at": "2022-09-04T15:55:41.312778Z",
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"structure_string": "Tb2 Gd2 Tm2 S4 N2 O2\n1.0\n7.549481 -1.904399 0.000000\n7.549481 1.904399 0.000000\n-1.713587 0.000000 9.426631\nGd N O S Tb Tm\n2 2 2 4 2 2\ndirect\n0.612055 0.612055 0.444430 Gd\n0.387945 0.387945 0.555570 Gd\n0.093207 0.093207 0.301612 N\n0.906793 0.906793 0.698388 N\n0.458839 0.458839 0.359588 O\n0.541161 0.541161 0.640412 O\n0.367125 0.367125 0.035805 S\n0.784310 0.784310 0.345198 S\n0.215690 0.215690 0.654802 S\n0.632875 0.632875 0.964195 S\n0.194267 0.194267 0.166704 Tb\n0.805733 0.805733 0.833296 Tb\n0.946307 0.946307 0.240034 Tm\n0.053693 0.053693 0.759966 Tm\n",
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{
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"structure_string": "Nd2 Dy4 Se2 S2 N2 O2\n1.0\n7.848584 -1.940386 0.000000\n7.848584 1.940386 0.000000\n-1.642761 0.000000 9.610859\nDy N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.189969 0.189969 0.160655 Dy\n0.948227 0.948227 0.233553 Dy\n0.051773 0.051773 0.766447 Dy\n0.810031 0.810031 0.839345 Dy\n0.091916 0.091916 0.292546 N\n0.908084 0.908084 0.707454 N\n0.609886 0.609886 0.440972 Nd\n0.390114 0.390114 0.559028 Nd\n0.460272 0.460272 0.355153 O\n0.539728 0.539728 0.644847 O\n0.364663 0.364663 0.033295 S\n0.635337 0.635337 0.966705 S\n0.783865 0.783865 0.340103 Se\n0.216135 0.216135 0.659897 Se\n",
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{
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"structure_string": "Nd2 Sm2 Ho2 Se4 N2 O2\n1.0\n7.847289 -1.994585 0.000000\n7.847289 1.994585 0.000000\n-0.967839 0.000000 9.706921\nHo N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.606115 0.606115 0.446796 Ho\n0.393885 0.393885 0.553204 Ho\n0.099954 0.099954 0.322248 N\n0.900046 0.900046 0.677752 N\n0.958225 0.958225 0.233651 Nd\n0.041775 0.041775 0.766349 Nd\n0.466078 0.466078 0.363045 O\n0.533922 0.533922 0.636955 O\n0.373656 0.373656 0.016418 Se\n0.789080 0.789080 0.355536 Se\n0.210920 0.210920 0.644464 Se\n0.626344 0.626344 0.983582 Se\n0.201574 0.201574 0.180195 Sm\n0.798426 0.798426 0.819805 Sm\n",
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{
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"created_at": "2022-09-04T15:55:41.242152Z",
"updated_at": "2022-09-04T15:55:41.242172Z",
"structure_string": "Ho2 Er4 Se2 S2 N2 O2\n1.0\n7.504412 -1.915194 0.000000\n7.504412 1.915194 0.000000\n-1.409916 0.000000 9.435912\nEr Ho N O S Se\n4 2 2 2 2 2\ndirect\n0.199539 0.199539 0.181306 Er\n0.610707 0.610707 0.446270 Er\n0.389293 0.389293 0.553730 Er\n0.800461 0.800461 0.818694 Er\n0.950687 0.950687 0.241720 Ho\n0.049313 0.049313 0.758280 Ho\n0.097299 0.097299 0.313761 N\n0.902701 0.902701 0.686239 N\n0.460865 0.460865 0.362749 O\n0.539135 0.539135 0.637251 O\n0.785425 0.785425 0.350374 S\n0.214575 0.214575 0.649626 S\n0.369693 0.369693 0.025361 Se\n0.630307 0.630307 0.974639 Se\n",
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"formula_full": "Ho2 Er4 Se2 S2 N2 O2",
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{
"id": "oqmd-1557798",
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"structure_string": "Dy2 Y2 Er2 S4 N2 O2\n1.0\n7.528711 -1.904909 0.000000\n7.528711 1.904909 0.000000\n-1.541359 0.000000 9.339145\nDy Er N O S Y\n2 2 2 2 4 2\ndirect\n0.802145 0.802145 0.327249 Dy\n0.197855 0.197855 0.672751 Dy\n0.390174 0.390174 0.056270 Er\n0.609826 0.609826 0.943730 Er\n0.904385 0.904385 0.192662 N\n0.095615 0.095615 0.807338 N\n0.540134 0.540134 0.137371 O\n0.459866 0.459866 0.862629 O\n0.215332 0.215332 0.149593 S\n0.634639 0.634639 0.471055 S\n0.365361 0.365361 0.528945 S\n0.784668 0.784668 0.850407 S\n0.052937 0.052937 0.263790 Y\n0.947063 0.947063 0.736210 Y\n",
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},
{
"id": "oqmd-1558041",
"created_at": "2022-09-04T15:55:41.261984Z",
"updated_at": "2022-09-04T15:55:41.261997Z",
"structure_string": "Nd4 Ho2 Se2 S2 N2 O2\n1.0\n7.723372 -1.977447 0.000000\n7.723372 1.977447 0.000000\n-1.720841 0.000000 9.884016\nHo N Nd O S Se\n2 2 4 2 2 2\ndirect\n0.050040 0.050040 0.251526 Ho\n0.949960 0.949960 0.748474 Ho\n0.905453 0.905453 0.190542 N\n0.094547 0.094547 0.809458 N\n0.386164 0.386164 0.051139 Nd\n0.804730 0.804730 0.328535 Nd\n0.195270 0.195270 0.671465 Nd\n0.613836 0.613836 0.948861 Nd\n0.539347 0.539347 0.140089 O\n0.460653 0.460653 0.859911 O\n0.213808 0.213808 0.154516 S\n0.786192 0.786192 0.845484 S\n0.625563 0.625563 0.461400 Se\n0.374437 0.374437 0.538600 Se\n",
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"elements": [
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"S",
"Se"
],
"chemical_system": "Ho-N-Nd-O-S-Se",
"density": 6.539067755761322,
"density_atomic": 0.04637167619961882,
"volume": 301.9084309079835,
"volume_molar": 12.98667905399008,
"formula_full": "Nd4 Ho2 Se2 S2 N2 O2",
"formula_reduced": "Nd2HoSeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.4020390090812773,
"spacegroup": 12
}
]
}