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{
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{
"id": "oqmd-1557551",
"created_at": "2022-09-04T15:55:47.523916Z",
"updated_at": "2022-09-04T15:55:47.523943Z",
"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.563880 -1.929519 0.000000\n7.563880 1.929519 0.000000\n-1.562171 0.000000 9.562794\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.050603 0.050603 0.254733 Er\n0.949397 0.949397 0.745267 Er\n0.904525 0.904525 0.188797 N\n0.095475 0.095475 0.811203 N\n0.540308 0.540308 0.137981 O\n0.459692 0.459692 0.862019 O\n0.214489 0.214489 0.148985 S\n0.785511 0.785511 0.851015 S\n0.629181 0.629181 0.469163 Se\n0.370819 0.370819 0.530837 Se\n0.801887 0.801887 0.321956 Tb\n0.198113 0.198113 0.678044 Tb\n0.388403 0.388403 0.053823 Y\n0.611597 0.611597 0.946177 Y\n",
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},
{
"id": "oqmd-1557691",
"created_at": "2022-09-04T15:55:40.187907Z",
"updated_at": "2022-09-04T15:55:40.187933Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.595361 -1.962539 0.000000\n7.595361 1.962539 0.000000\n-0.592238 0.000000 9.469608\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.612490 0.612490 0.454091 Er\n0.387510 0.387510 0.545909 Er\n0.109656 0.109656 0.330777 N\n0.890344 0.890344 0.669223 N\n0.968854 0.968854 0.224726 Nd\n0.031146 0.031146 0.775274 Nd\n0.470888 0.470888 0.357240 O\n0.529112 0.529112 0.642760 O\n0.793785 0.793785 0.347013 S\n0.206215 0.206215 0.652987 S\n0.622997 0.622997 0.002100 Se\n0.377003 0.377003 0.997900 Se\n0.213925 0.213925 0.187582 Tb\n0.786075 0.786075 0.812418 Tb\n",
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"elements": [
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"formula_full": "Tb2 Nd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbNdErSeSNO",
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},
{
"id": "oqmd-1557707",
"created_at": "2022-09-04T15:55:39.862624Z",
"updated_at": "2022-09-04T15:55:39.862647Z",
"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.551042 -1.928853 0.000000\n7.551042 1.928853 0.000000\n-1.561543 0.000000 9.560956\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.949056 0.949056 0.246298 Er\n0.050944 0.050944 0.753702 Er\n0.197988 0.197988 0.178858 Gd\n0.802012 0.802012 0.821142 Gd\n0.610561 0.610561 0.446440 Ho\n0.389439 0.389439 0.553560 Ho\n0.095195 0.095195 0.313934 N\n0.904805 0.904805 0.686066 N\n0.460033 0.460033 0.363563 O\n0.539967 0.539967 0.636437 O\n0.785768 0.785768 0.353339 S\n0.214232 0.214232 0.646661 S\n0.371605 0.371605 0.031707 Se\n0.628395 0.628395 0.968293 Se\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Er-Gd-Ho-N-O-S-Se",
"density": 7.518071931100663,
"density_atomic": 0.050267895518361465,
"volume": 278.50778027670145,
"volume_molar": 11.980093254153198,
"formula_full": "Gd2 Ho2 Er2 Se2 S2 N2 O2",
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"formation_energy": -2.4826599187241345,
"spacegroup": 12
},
{
"id": "oqmd-1557722",
"created_at": "2022-09-04T15:55:40.375602Z",
"updated_at": "2022-09-04T15:55:40.375621Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.703437 -1.920926 0.000000\n7.703437 1.920926 0.000000\n-1.438323 0.000000 9.413993\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.805943 0.805943 0.332014 Dy\n0.194057 0.194057 0.667986 Dy\n0.393811 0.393811 0.058979 Er\n0.606189 0.606189 0.941021 Er\n0.905871 0.905871 0.194982 N\n0.094129 0.094129 0.805018 N\n0.538711 0.538711 0.138346 O\n0.461289 0.461289 0.861654 O\n0.634480 0.634480 0.470349 S\n0.365520 0.365520 0.529651 S\n0.214863 0.214863 0.147500 Se\n0.785137 0.785137 0.852500 Se\n0.051088 0.051088 0.265775 Tb\n0.948912 0.948912 0.734225 Tb\n",
"nsites": 14,
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"elements": [
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"density": 7.506273859829881,
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"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557757",
"created_at": "2022-09-04T15:55:40.652541Z",
"updated_at": "2022-09-04T15:55:40.652571Z",
"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.595698 -1.949641 0.000000\n7.595698 1.949641 0.000000\n-1.658613 0.000000 9.719734\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.389732 0.389732 0.052117 Dy\n0.610268 0.610268 0.947883 Dy\n0.051621 0.051621 0.248529 Er\n0.948379 0.948379 0.751471 Er\n0.906226 0.906226 0.182845 N\n0.093774 0.093774 0.817155 N\n0.803730 0.803730 0.323277 Nd\n0.196270 0.196270 0.676723 Nd\n0.540149 0.540149 0.135092 O\n0.459851 0.459851 0.864908 O\n0.213720 0.213720 0.144194 S\n0.786280 0.786280 0.855806 S\n0.624427 0.624427 0.462058 Se\n0.375573 0.375573 0.537942 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.095290193026707,
"density_atomic": 0.048631909461562095,
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"formula_full": "Nd2 Dy2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558085",
"created_at": "2022-09-04T15:55:41.530862Z",
"updated_at": "2022-09-04T15:55:41.530889Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.794580 -1.948427 0.000000\n7.794580 1.948427 0.000000\n-1.655728 0.000000 9.657673\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.604322 0.604322 0.441290 Ho\n0.395678 0.395678 0.558710 Ho\n0.089569 0.089569 0.308997 N\n0.910431 0.910431 0.691003 N\n0.189047 0.189047 0.165781 Nd\n0.810953 0.810953 0.834219 Nd\n0.459286 0.459286 0.365613 O\n0.540714 0.540714 0.634387 O\n0.369316 0.369316 0.039726 S\n0.630684 0.630684 0.960274 S\n0.783377 0.783377 0.356719 Se\n0.216623 0.216623 0.643281 Se\n0.945013 0.945013 0.243392 Tb\n0.054987 0.054987 0.756608 Tb\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557618",
"created_at": "2022-09-04T15:55:46.932162Z",
"updated_at": "2022-09-04T15:55:46.932172Z",
"structure_string": "Nd2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.815518 -1.930607 0.000000\n7.815518 1.930607 0.000000\n-1.651278 0.000000 9.580810\nDy Er N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.809954 0.809954 0.341102 Dy\n0.190046 0.190046 0.658898 Dy\n0.051672 0.051672 0.266652 Er\n0.948328 0.948328 0.733348 Er\n0.908594 0.908594 0.209494 N\n0.091406 0.091406 0.790506 N\n0.389961 0.389961 0.059242 Nd\n0.610039 0.610039 0.940758 Nd\n0.540259 0.540259 0.145889 O\n0.459741 0.459741 0.854111 O\n0.633846 0.633846 0.464923 S\n0.366154 0.366154 0.535077 S\n0.215450 0.215450 0.160588 Se\n0.784550 0.784550 0.839412 Se\n",
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},
{
"id": "oqmd-1557124",
"created_at": "2022-09-04T15:55:47.364966Z",
"updated_at": "2022-09-04T15:55:47.364994Z",
"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.775954 -1.955208 0.000000\n7.775954 1.955208 0.000000\n-1.218946 0.000000 9.489081\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.393863 0.393863 0.057774 Ho\n0.606137 0.606137 0.942226 Ho\n0.902399 0.902399 0.190414 N\n0.097601 0.097601 0.809586 N\n0.048706 0.048706 0.274495 Nd\n0.951294 0.951294 0.725505 Nd\n0.537129 0.537129 0.138971 O\n0.462871 0.462871 0.861029 O\n0.636322 0.636322 0.480997 S\n0.363678 0.363678 0.519003 S\n0.213796 0.213796 0.146822 Se\n0.786204 0.786204 0.853178 Se\n0.801596 0.801596 0.327226 Y\n0.198404 0.198404 0.672774 Y\n",
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"formula_full": "Nd2 Y2 Ho2 Se2 S2 N2 O2",
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"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",
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},
{
"id": "oqmd-1558084",
"created_at": "2022-09-04T15:55:39.319293Z",
"updated_at": "2022-09-04T15:55:39.319312Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.672929 -1.956121 0.000000\n7.672929 1.956121 0.000000\n-1.543232 0.000000 9.697019\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.952722 0.952722 0.240945 Ho\n0.047278 0.047278 0.759055 Ho\n0.097615 0.097615 0.305579 N\n0.902385 0.902385 0.694421 N\n0.614781 0.614781 0.448176 Nd\n0.385219 0.385219 0.551824 Nd\n0.462013 0.462013 0.356294 O\n0.537987 0.537987 0.643706 O\n0.786923 0.786923 0.339949 S\n0.213077 0.213077 0.660051 S\n0.371130 0.371130 0.029305 Se\n0.628870 0.628870 0.970695 Se\n0.198719 0.198719 0.173692 Tb\n0.801281 0.801281 0.826308 Tb\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557742",
"created_at": "2022-09-04T15:55:39.768646Z",
"updated_at": "2022-09-04T15:55:39.768656Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.610804 -1.951901 0.000000\n7.610804 1.951901 0.000000\n-1.658744 0.000000 9.725913\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.051511 0.051511 0.248492 Er\n0.948489 0.948489 0.751508 Er\n0.906067 0.906067 0.183429 N\n0.093933 0.093933 0.816571 N\n0.803841 0.803841 0.324256 Nd\n0.196159 0.196159 0.675744 Nd\n0.540600 0.540600 0.135736 O\n0.459400 0.459400 0.864264 O\n0.214011 0.214011 0.144715 S\n0.785989 0.785989 0.855285 S\n0.624339 0.624339 0.461869 Se\n0.375661 0.375661 0.538131 Se\n0.388971 0.388971 0.051982 Y\n0.611029 0.611029 0.948018 Y\n",
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"volume_molar": 12.43001254932356,
"formula_full": "Nd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdYErSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557771",
"created_at": "2022-09-04T15:55:39.878987Z",
"updated_at": "2022-09-04T15:55:39.879005Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.527872 -1.920936 0.000000\n7.527872 1.920936 0.000000\n-1.511763 0.000000 9.508977\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.050685 0.050685 0.254887 Er\n0.949315 0.949315 0.745113 Er\n0.389132 0.389132 0.054284 Ho\n0.610868 0.610868 0.945716 Ho\n0.904390 0.904390 0.187364 N\n0.095610 0.095610 0.812636 N\n0.539949 0.539949 0.136842 O\n0.460051 0.460051 0.863158 O\n0.214447 0.214447 0.148075 S\n0.785553 0.785553 0.851925 S\n0.629868 0.629868 0.469516 Se\n0.370132 0.370132 0.530484 Se\n0.801303 0.801303 0.320997 Y\n0.198697 0.198697 0.679003 Y\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Er-Ho-N-O-S-Se-Y",
"density": 6.788347415840896,
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"volume": 275.0102711357804,
"volume_molar": 11.829646880181675,
"formula_full": "Y2 Ho2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
}
]
}