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{
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{
"id": "oqmd-7074",
"created_at": "2022-09-04T15:17:58.802602Z",
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"structure_string": "Na2 P2 H10 C4 S2 N6 O8\n1.0\n5.753301 0.185561 -0.200885\n1.595935 6.590213 -0.039425\n1.808376 0.066541 9.580472\nC H N Na O P S\n4 10 6 2 8 2 2\ndirect\n0.771383 0.006820 0.346625 C\n0.817963 0.290462 0.482152 C\n0.182037 0.709537 0.517847 C\n0.228619 0.993179 0.653375 C\n0.820266 0.332137 0.003425 H\n0.092329 0.596390 0.141257 H\n0.021320 0.909736 0.173719 H\n0.102699 0.418373 0.409206 H\n0.450563 0.859719 0.474170 H\n0.549436 0.140282 0.525829 H\n0.897303 0.581628 0.590794 H\n0.978682 0.090263 0.826280 H\n0.907671 0.403609 0.858744 H\n0.179733 0.667864 0.996575 H\n0.943411 0.033506 0.242715 N\n0.012932 0.309388 0.389846 N\n0.699497 0.149073 0.451915 N\n0.300500 0.850928 0.548085 N\n0.987067 0.690613 0.610155 N\n0.056589 0.966495 0.757284 N\n0.529506 0.692176 0.188759 Na\n0.470496 0.307824 0.811241 Na\n0.177855 0.695525 0.096962 O\n0.862238 0.415916 0.154332 O\n0.681774 0.856422 0.351156 O\n0.253710 0.611225 0.406672 O\n0.746290 0.388776 0.593327 O\n0.318225 0.143577 0.648844 O\n0.137759 0.584085 0.845668 O\n0.822146 0.304475 0.903038 O\n0.044764 0.246306 0.219367 P\n0.955236 0.753695 0.780633 P\n0.379749 0.176795 0.128555 S\n0.620252 0.823205 0.871445 S\n",
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{
"id": "oqmd-1557785",
"created_at": "2022-09-04T15:55:40.167095Z",
"updated_at": "2022-09-04T15:55:40.167117Z",
"structure_string": "Tb2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.727247 -1.926905 0.000000\n7.727247 1.926905 0.000000\n-1.465541 0.000000 9.466149\nEr Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.605633 0.605633 0.441260 Er\n0.394367 0.394367 0.558740 Er\n0.193346 0.193346 0.167793 Gd\n0.806654 0.806654 0.832207 Gd\n0.093353 0.093353 0.306382 N\n0.906647 0.906647 0.693618 N\n0.461047 0.461047 0.362340 O\n0.538953 0.538953 0.637660 O\n0.367290 0.367290 0.031355 S\n0.632710 0.632710 0.968645 S\n0.785286 0.785286 0.354052 Se\n0.214714 0.214714 0.645948 Se\n0.948436 0.948436 0.236055 Tb\n0.051564 0.051564 0.763945 Tb\n",
"nsites": 14,
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"elements": [
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"density": 7.35697157573929,
"density_atomic": 0.04966376104268416,
"volume": 281.895686232211,
"volume_molar": 12.125825015194064,
"formula_full": "Tb2 Gd2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbGdErSeSNO",
"formula_anonymous": "ABCDEFG",
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"spacegroup": 12
},
{
"id": "oqmd-1557698",
"created_at": "2022-09-04T15:55:40.205922Z",
"updated_at": "2022-09-04T15:55:40.205944Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.613039 -1.953706 0.000000\n7.613039 1.953706 0.000000\n-1.695661 0.000000 9.757084\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.051602 0.051602 0.248976 Er\n0.948398 0.948398 0.751024 Er\n0.906258 0.906258 0.183883 N\n0.093742 0.093742 0.816117 N\n0.803961 0.803961 0.323798 Nd\n0.196039 0.196039 0.676202 Nd\n0.540079 0.540079 0.135735 O\n0.459921 0.459921 0.864265 O\n0.213727 0.213727 0.145345 S\n0.786273 0.786273 0.854655 S\n0.624643 0.624643 0.462050 Se\n0.375357 0.375357 0.537950 Se\n0.389253 0.389253 0.051963 Tb\n0.610747 0.610747 0.948037 Tb\n",
"nsites": 14,
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"elements": [
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{
"id": "oqmd-1557739",
"created_at": "2022-09-04T15:55:40.180459Z",
"updated_at": "2022-09-04T15:55:40.180489Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.612582 -1.957385 0.000000\n7.612582 1.957385 0.000000\n-1.581269 0.000000 9.691694\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.391046 0.391046 0.052200 Er\n0.608954 0.608954 0.947800 Er\n0.905213 0.905213 0.179618 N\n0.094787 0.094787 0.820382 N\n0.801856 0.801856 0.319742 Nd\n0.198144 0.198144 0.680258 Nd\n0.539604 0.539604 0.133591 O\n0.460396 0.460396 0.866409 O\n0.213550 0.213550 0.141146 S\n0.786450 0.786450 0.858854 S\n0.625388 0.625388 0.466259 Se\n0.374612 0.374612 0.533741 Se\n0.051479 0.051479 0.251045 Y\n0.948521 0.948521 0.748955 Y\n",
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"elements": [
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{
"id": "oqmd-1557703",
"created_at": "2022-09-04T15:55:40.259467Z",
"updated_at": "2022-09-04T15:55:40.259488Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.542145 -1.918539 0.000000\n7.542145 1.918539 0.000000\n-1.537799 0.000000 9.495839\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.050019 0.050019 0.256245 Er\n0.949981 0.949981 0.743755 Er\n0.801684 0.801684 0.321730 Ho\n0.198316 0.198316 0.678270 Ho\n0.903940 0.903940 0.189826 N\n0.096060 0.096060 0.810174 N\n0.540132 0.540132 0.139168 O\n0.459868 0.459868 0.860832 O\n0.214835 0.214835 0.151042 S\n0.785165 0.785165 0.848958 S\n0.630193 0.630193 0.471056 Se\n0.369807 0.369807 0.528944 Se\n0.387823 0.387823 0.053904 Y\n0.612177 0.612177 0.946096 Y\n",
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{
"id": "oqmd-1557791",
"created_at": "2022-09-04T15:55:40.267138Z",
"updated_at": "2022-09-04T15:55:40.267169Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.799089 -1.960911 0.000000\n7.799089 1.960911 0.000000\n-1.187032 0.000000 9.498998\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.394679 0.394679 0.057249 Er\n0.605321 0.605321 0.942751 Er\n0.802038 0.802038 0.326954 Gd\n0.197962 0.197962 0.673046 Gd\n0.902830 0.902830 0.187710 N\n0.097170 0.097170 0.812290 N\n0.048348 0.048348 0.272021 Nd\n0.951652 0.951652 0.727979 Nd\n0.536552 0.536552 0.136991 O\n0.463448 0.463448 0.863009 O\n0.633971 0.633971 0.480353 S\n0.366029 0.366029 0.519647 S\n0.213877 0.213877 0.145220 Se\n0.786123 0.786123 0.854780 Se\n",
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},
{
"id": "oqmd-1558440",
"created_at": "2022-09-04T15:55:40.784656Z",
"updated_at": "2022-09-04T15:55:40.784673Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.734731 -1.927972 0.000000\n7.734731 1.927972 0.000000\n-1.372718 0.000000 9.434645\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.194787 0.194787 0.168411 Dy\n0.805213 0.805213 0.831589 Dy\n0.950294 0.950294 0.232201 Gd\n0.049706 0.049706 0.767799 Gd\n0.606517 0.606517 0.441514 Ho\n0.393483 0.393483 0.558486 Ho\n0.095182 0.095182 0.305644 N\n0.904818 0.904818 0.694356 N\n0.462038 0.462038 0.360721 O\n0.537962 0.537962 0.639279 O\n0.366450 0.366450 0.026520 S\n0.633550 0.633550 0.973480 S\n0.785664 0.785664 0.350792 Se\n0.214336 0.214336 0.649208 Se\n",
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{
"id": "oqmd-1557684",
"created_at": "2022-09-04T15:55:40.804703Z",
"updated_at": "2022-09-04T15:55:40.804726Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.844434 -1.938835 0.000000\n7.844434 1.938835 0.000000\n-1.715815 0.000000 9.647588\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.051746 0.051746 0.263551 Er\n0.948254 0.948254 0.736449 Er\n0.810750 0.810750 0.341136 Gd\n0.189250 0.189250 0.658864 Gd\n0.909220 0.909220 0.207642 N\n0.090780 0.090780 0.792358 N\n0.390324 0.390324 0.059065 Nd\n0.609676 0.609676 0.940935 Nd\n0.540010 0.540010 0.144840 O\n0.459990 0.459990 0.855160 O\n0.632652 0.632652 0.462573 S\n0.367348 0.367348 0.537427 S\n0.215479 0.215479 0.158713 Se\n0.784521 0.784521 0.841287 Se\n",
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"elements": [
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"formula_full": "Nd2 Gd2 Er2 Se2 S2 N2 O2",
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{
"id": "oqmd-32584",
"created_at": "2022-09-04T15:20:54.036704Z",
"updated_at": "2022-09-04T15:20:54.036736Z",
"structure_string": "K2 Na2 H12 Pt2 C8 N8 O6\n1.0\n2.620617 0.000000 -5.669514\n-6.338440 -6.790016 -0.091862\n-6.338440 6.790016 -0.091862\nC H K N Na O Pt\n8 12 2 8 2 6 2\ndirect\n0.460210 0.807603 0.093895 C\n0.150239 0.207904 0.115589 C\n0.032390 0.917086 0.187537 C\n0.650240 0.115590 0.207905 C\n0.357967 0.875910 0.794663 C\n0.960212 0.093896 0.807604 C\n0.857967 0.794663 0.875911 C\n0.532389 0.187536 0.917085 C\n0.656197 0.427513 0.139530 H\n0.702532 0.602160 0.150870 H\n0.037634 0.567293 0.348582 H\n0.883423 0.812276 0.426149 H\n0.156199 0.139531 0.427514 H\n0.195386 0.656091 0.512929 H\n0.537634 0.348583 0.567293 H\n0.880798 0.777253 0.587747 H\n0.202532 0.150871 0.602161 H\n0.695386 0.512930 0.656091 H\n0.380798 0.587746 0.777252 H\n0.383422 0.426148 0.812275 H\n0.516993 0.965536 0.484060 K\n0.016994 0.484060 0.965536 K\n0.440195 0.698770 0.152949 N\n0.245080 0.330445 0.185143 N\n0.048609 0.872371 0.304047 N\n0.745081 0.185144 0.330445 N\n0.279159 0.804917 0.672044 N\n0.940193 0.152948 0.698769 N\n0.779159 0.672044 0.804917 N\n0.548608 0.304046 0.872370 N\n0.492145 0.547697 0.363743 Na\n0.992146 0.363743 0.547697 Na\n0.777221 0.524871 0.184063 O\n0.170023 0.568065 0.436612 O\n0.776903 0.779084 0.488126 O\n0.277222 0.184064 0.524872 O\n0.670024 0.436612 0.568065 O\n0.276902 0.488125 0.779083 O\n0.498497 0.995585 0.001495 Pt\n0.998498 0.001495 0.995586 Pt\n",
"nsites": 40,
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"elements": [
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],
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"volume_molar": 7.39638596161253,
"formula_full": "K2 Na2 H12 Pt2 C8 N8 O6",
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"spacegroup": 9
},
{
"id": "oqmd-1557730",
"created_at": "2022-09-04T15:55:40.416245Z",
"updated_at": "2022-09-04T15:55:40.416258Z",
"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.707982 -1.922120 0.000000\n7.707982 1.922120 0.000000\n-1.401618 0.000000 9.404483\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.606301 0.606301 0.440879 Er\n0.393699 0.393699 0.559121 Er\n0.948996 0.948996 0.232352 Gd\n0.051004 0.051004 0.767648 Gd\n0.194473 0.194473 0.168689 Ho\n0.805527 0.805527 0.831311 Ho\n0.094712 0.094712 0.305057 N\n0.905288 0.905288 0.694943 N\n0.461471 0.461471 0.361752 O\n0.538529 0.538529 0.638248 O\n0.364538 0.364538 0.027387 S\n0.635462 0.635462 0.972613 S\n0.784829 0.784829 0.351875 Se\n0.215171 0.215171 0.648125 Se\n",
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"elements": [
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"formula_full": "Gd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "GdHoErSeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1557903",
"created_at": "2022-09-04T15:55:40.464503Z",
"updated_at": "2022-09-04T15:55:40.464521Z",
"structure_string": "Tb2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.709667 -1.919272 0.000000\n7.709667 1.919272 0.000000\n-1.556461 0.000000 9.458708\nDy Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.606626 0.606626 0.440684 Dy\n0.393374 0.393374 0.559316 Dy\n0.947650 0.947650 0.237198 Ho\n0.052350 0.052350 0.762802 Ho\n0.091989 0.091989 0.302068 N\n0.908011 0.908011 0.697932 N\n0.460122 0.460122 0.360884 O\n0.539878 0.539878 0.639116 O\n0.367621 0.367621 0.033611 S\n0.632379 0.632379 0.966389 S\n0.784460 0.784460 0.350096 Se\n0.215540 0.215540 0.649904 Se\n0.191227 0.191227 0.164862 Tb\n0.808773 0.808773 0.835138 Tb\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Tb2 Dy2 Ho2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557797",
"created_at": "2022-09-04T15:55:40.467200Z",
"updated_at": "2022-09-04T15:55:40.467227Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.711466 -1.913529 0.000000\n7.711466 1.913529 0.000000\n-1.570392 0.000000 9.462518\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.606777 0.606777 0.440384 Dy\n0.393223 0.393223 0.559616 Dy\n0.947499 0.947499 0.237695 Er\n0.052501 0.052501 0.762305 Er\n0.091736 0.091736 0.301066 N\n0.908264 0.908264 0.698934 N\n0.459805 0.459805 0.360422 O\n0.540195 0.540195 0.639578 O\n0.367842 0.367842 0.035025 S\n0.632158 0.632158 0.964975 S\n0.784738 0.784738 0.349949 Se\n0.215262 0.215262 0.650051 Se\n0.190919 0.190919 0.163842 Tb\n0.809081 0.809081 0.836158 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Dy",
"Er",
"N",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Dy-Er-N-O-S-Se-Tb",
"density": 7.488843088855464,
"density_atomic": 0.05013249565078671,
"volume": 279.25998533010005,
"volume_molar": 12.012449573524272,
"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
"formula_reduced": "TbDyErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3707328287955654,
"spacegroup": 12
}
]
}