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{
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{
"id": "oqmd-1557332",
"created_at": "2022-09-04T15:55:48.241752Z",
"updated_at": "2022-09-04T15:55:48.241772Z",
"structure_string": "Nd2 Gd2 Y2 Se2 S2 N2 O2\n1.0\n7.823097 -1.963427 0.000000\n7.823097 1.963427 0.000000\n-1.284494 0.000000 9.545584\nGd N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.392249 0.392249 0.057543 Gd\n0.607751 0.607751 0.942457 Gd\n0.902412 0.902412 0.194576 N\n0.097588 0.097588 0.805424 N\n0.048693 0.048693 0.274948 Nd\n0.951307 0.951307 0.725052 Nd\n0.537178 0.537178 0.140981 O\n0.462822 0.462822 0.859019 O\n0.637068 0.637068 0.479508 S\n0.362932 0.362932 0.520492 S\n0.213821 0.213821 0.150179 Se\n0.786179 0.786179 0.849821 Se\n0.802064 0.802064 0.329632 Y\n0.197936 0.197936 0.670368 Y\n",
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},
{
"id": "oqmd-1557334",
"created_at": "2022-09-04T15:55:48.269201Z",
"updated_at": "2022-09-04T15:55:48.269220Z",
"structure_string": "Gd2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.735545 -1.928651 0.000000\n7.735545 1.928651 0.000000\n-1.549896 0.000000 9.496838\nDy Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.947925 0.947925 0.237155 Dy\n0.052075 0.052075 0.762845 Dy\n0.191637 0.191637 0.164831 Gd\n0.808363 0.808363 0.835169 Gd\n0.092248 0.092248 0.302798 N\n0.907752 0.907752 0.697202 N\n0.459978 0.459978 0.360621 O\n0.540022 0.540022 0.639379 O\n0.367893 0.367893 0.033268 S\n0.632107 0.632107 0.966732 S\n0.784681 0.784681 0.350850 Se\n0.215319 0.215319 0.649150 Se\n0.607075 0.607075 0.441077 Y\n0.392925 0.392925 0.558923 Y\n",
"nsites": 14,
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"elements": [
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"density": 6.442299789515384,
"density_atomic": 0.04940540304766387,
"volume": 283.3698165865279,
"volume_molar": 12.189235161567527,
"formula_full": "Gd2 Dy2 Y2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558511",
"created_at": "2022-09-04T15:55:43.871157Z",
"updated_at": "2022-09-04T15:55:43.871178Z",
"structure_string": "Tb2 Gd2 Ho2 Se2 S2 N2 O2\n1.0\n7.763535 -1.930522 0.000000\n7.763535 1.930522 0.000000\n-1.450545 0.000000 9.480767\nGd Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.391716 0.391716 0.058835 Gd\n0.608284 0.608284 0.941165 Gd\n0.806535 0.806535 0.334913 Ho\n0.193465 0.193465 0.665087 Ho\n0.905508 0.905508 0.200366 N\n0.094492 0.094492 0.799634 N\n0.538376 0.538376 0.141849 O\n0.461624 0.461624 0.858151 O\n0.634516 0.634516 0.471672 S\n0.365484 0.365484 0.528328 S\n0.214813 0.214813 0.153874 Se\n0.785187 0.785187 0.846126 Se\n0.050033 0.050033 0.267987 Tb\n0.949967 0.949967 0.732013 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"O",
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],
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"density": 7.270381892291434,
"density_atomic": 0.0492629365157525,
"volume": 284.18931127914607,
"volume_molar": 12.224485964360522,
"formula_full": "Tb2 Gd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbGdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.362387380819374,
"spacegroup": 12
},
{
"id": "oqmd-1557183",
"created_at": "2022-09-04T15:55:48.303523Z",
"updated_at": "2022-09-04T15:55:48.303544Z",
"structure_string": "Tb2 Nd2 Y2 Se2 S2 N2 O2\n1.0\n7.842914 -1.947831 0.000000\n7.842914 1.947831 0.000000\n-1.560858 0.000000 9.603098\nN Nd O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.906524 0.906524 0.206476 N\n0.093476 0.093476 0.793524 N\n0.389816 0.389816 0.058436 Nd\n0.610184 0.610184 0.941564 Nd\n0.539118 0.539118 0.145652 O\n0.460882 0.460882 0.854348 O\n0.635399 0.635399 0.468584 S\n0.364601 0.364601 0.531416 S\n0.214733 0.214733 0.158863 Se\n0.785267 0.785267 0.841137 Se\n0.050505 0.050505 0.269222 Tb\n0.949495 0.949495 0.730778 Tb\n0.807138 0.807138 0.338609 Y\n0.192862 0.192862 0.661391 Y\n",
"nsites": 14,
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"elements": [
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"density": 6.03422077675195,
"density_atomic": 0.047715332318558144,
"volume": 293.4067378286898,
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"formula_full": "Tb2 Nd2 Y2 Se2 S2 N2 O2",
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"formation_energy": -2.319170782843184,
"spacegroup": 12
},
{
"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",
"nsites": 14,
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"elements": [
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],
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"density": 6.563357005665859,
"density_atomic": 0.04996061852889581,
"volume": 280.220710075933,
"volume_molar": 12.053775428174422,
"formula_full": "Tb2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbYHoSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557348",
"created_at": "2022-09-04T15:55:48.325253Z",
"updated_at": "2022-09-04T15:55:48.325277Z",
"structure_string": "Gd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.726914 -1.922976 0.000000\n7.726914 1.922976 0.000000\n-1.569656 0.000000 9.486074\nGd Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.607883 0.607883 0.440407 Gd\n0.392117 0.392117 0.559593 Gd\n0.947915 0.947915 0.236198 Ho\n0.052085 0.052085 0.763802 Ho\n0.091901 0.091901 0.298886 N\n0.908099 0.908099 0.701114 N\n0.459941 0.459941 0.359199 O\n0.540059 0.540059 0.640801 O\n0.366060 0.366060 0.033895 S\n0.633940 0.633940 0.966105 S\n0.784446 0.784446 0.347432 Se\n0.215554 0.215554 0.652568 Se\n0.191595 0.191595 0.163343 Y\n0.808405 0.808405 0.836657 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Gd-Ho-N-O-S-Se-Y",
"density": 6.504500906499533,
"density_atomic": 0.04966284433054797,
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"volume_molar": 12.126048842304705,
"formula_full": "Gd2 Y2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "GdYHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.455251528724136,
"spacegroup": 12
},
{
"id": "oqmd-1557369",
"created_at": "2022-09-04T15:55:48.455015Z",
"updated_at": "2022-09-04T15:55:48.455042Z",
"structure_string": "Dy2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.708851 -1.920085 0.000000\n7.708851 1.920085 0.000000\n-1.483827 0.000000 9.405120\nDy Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.606948 0.606948 0.440841 Dy\n0.393052 0.393052 0.559159 Dy\n0.193604 0.193604 0.166359 Ho\n0.806396 0.806396 0.833641 Ho\n0.094151 0.094151 0.301242 N\n0.905849 0.905849 0.698758 N\n0.461516 0.461516 0.360055 O\n0.538484 0.538484 0.639945 O\n0.365506 0.365506 0.029583 S\n0.634494 0.634494 0.970417 S\n0.785241 0.785241 0.348678 Se\n0.214759 0.214759 0.651322 Se\n0.949274 0.949274 0.232770 Y\n0.050726 0.050726 0.767230 Y\n",
"nsites": 14,
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"elements": [
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"density": 6.648384254323904,
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"volume": 278.42257332742275,
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"formula_full": "Dy2 Y2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557511",
"created_at": "2022-09-04T15:55:49.105984Z",
"updated_at": "2022-09-04T15:55:49.106007Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.781491 -1.937233 0.000000\n7.781491 1.937233 0.000000\n-1.732953 0.000000 9.653516\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.945865 0.945865 0.243994 Er\n0.054135 0.054135 0.756006 Er\n0.089313 0.089313 0.304815 N\n0.910687 0.910687 0.695185 N\n0.188244 0.188244 0.162018 Nd\n0.811756 0.811756 0.837982 Nd\n0.459609 0.459609 0.363025 O\n0.540391 0.540391 0.636975 O\n0.371292 0.371292 0.043311 S\n0.628708 0.628708 0.956689 S\n0.784598 0.784598 0.353733 Se\n0.215402 0.215402 0.646267 Se\n0.606250 0.606250 0.442139 Tb\n0.393750 0.393750 0.557861 Tb\n",
"nsites": 14,
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"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557536",
"created_at": "2022-09-04T15:55:48.432185Z",
"updated_at": "2022-09-04T15:55:48.432201Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.684558 -1.910392 0.000000\n7.684558 1.910392 0.000000\n-1.451995 0.000000 9.367687\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.051027 0.051027 0.266581 Dy\n0.948973 0.948973 0.733419 Dy\n0.806472 0.806472 0.333027 Er\n0.193528 0.193528 0.666973 Er\n0.393063 0.393063 0.059415 Ho\n0.606937 0.606937 0.940585 Ho\n0.906139 0.906139 0.198313 N\n0.093861 0.093861 0.801687 N\n0.538896 0.538896 0.139753 O\n0.461104 0.461104 0.860247 O\n0.635369 0.635369 0.470773 S\n0.364631 0.364631 0.529227 S\n0.215121 0.215121 0.150192 Se\n0.784879 0.784879 0.849808 Se\n",
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"spacegroup": 12
},
{
"id": "oqmd-1557253",
"created_at": "2022-09-04T15:55:48.452846Z",
"updated_at": "2022-09-04T15:55:48.452875Z",
"structure_string": "Tb2 Nd2 Y2 Se2 S2 N2 O2\n1.0\n7.685498 -1.963973 0.000000\n7.685498 1.963973 0.000000\n-1.569349 0.000000 9.700099\nN Nd O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.902612 0.902612 0.194392 N\n0.097388 0.097388 0.805608 N\n0.385505 0.385505 0.051926 Nd\n0.614495 0.614495 0.948074 Nd\n0.538724 0.538724 0.142890 O\n0.461276 0.461276 0.857110 O\n0.214069 0.214069 0.159013 S\n0.785931 0.785931 0.840987 S\n0.629640 0.629640 0.471527 Se\n0.370360 0.370360 0.528473 Se\n0.801624 0.801624 0.325592 Tb\n0.198376 0.198376 0.674408 Tb\n0.048702 0.048702 0.260358 Y\n0.951298 0.951298 0.739642 Y\n",
"nsites": 14,
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"elements": [
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"density": 6.04613151134219,
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"formula_full": "Tb2 Nd2 Y2 Se2 S2 N2 O2",
"formula_reduced": "TbNdYSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.334055971414612,
"spacegroup": 12
},
{
"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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],
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"volume": 282.2959957842164,
"volume_molar": 12.143044447120843,
"formula_full": "Tb2 Gd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbGdErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3619506739146123,
"spacegroup": 12
},
{
"id": "oqmd-1557406",
"created_at": "2022-09-04T15:55:48.551425Z",
"updated_at": "2022-09-04T15:55:48.551443Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.618532 -1.958328 0.000000\n7.618532 1.958328 0.000000\n-1.545987 0.000000 9.697641\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.609335 0.609335 0.448221 Er\n0.390665 0.390665 0.551779 Er\n0.095182 0.095182 0.321151 N\n0.904818 0.904818 0.678849 N\n0.198661 0.198661 0.180637 Nd\n0.801339 0.801339 0.819363 Nd\n0.460567 0.460567 0.366302 O\n0.539433 0.539433 0.633698 O\n0.786600 0.786600 0.359165 S\n0.213400 0.213400 0.640835 S\n0.374285 0.374285 0.032509 Se\n0.625715 0.625715 0.967491 Se\n0.948959 0.948959 0.248432 Tb\n0.051041 0.051041 0.751568 Tb\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbNdErSeSNO",
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"spacegroup": 12
}
]
}