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{
"id": "oqmd-111751",
"created_at": "2022-09-04T15:18:05.346427Z",
"updated_at": "2022-09-04T15:18:05.346450Z",
"structure_string": "K6 H4 Os2 C8 S2 N8 O6\n1.0\n7.914680 0.008166 0.013756\n1.294770 8.671373 0.053937\n3.929148 0.386036 7.991015\nC H K N O Os S\n8 4 6 8 6 2 2\ndirect\n0.413346 0.133086 0.263145 C\n0.705477 0.280708 0.265302 C\n0.420217 0.784481 0.385192 C\n0.687686 0.653455 0.497270 C\n0.312314 0.346545 0.502729 C\n0.579783 0.215517 0.614808 C\n0.294521 0.719291 0.734699 C\n0.586654 0.866913 0.736854 C\n0.258667 0.541068 0.236641 H\n0.045723 0.542844 0.277289 H\n0.954277 0.457155 0.722711 H\n0.741333 0.458931 0.763360 H\n0.766471 0.649896 0.063185 K\n0.228385 0.876163 0.071333 K\n0.992623 0.248281 0.419666 K\n0.007377 0.751718 0.580335 K\n0.771614 0.123836 0.928668 K\n0.233529 0.350104 0.936815 K\n0.356624 0.136760 0.160326 N\n0.837153 0.337959 0.161431 N\n0.381496 0.738400 0.286127 N\n0.814503 0.554214 0.451782 N\n0.185497 0.445784 0.548219 N\n0.618505 0.261599 0.713872 N\n0.162849 0.662042 0.838569 N\n0.643376 0.863241 0.839675 N\n0.815901 0.910386 0.168080 O\n0.175551 0.528976 0.184853 O\n0.921685 0.965810 0.373113 O\n0.078314 0.034191 0.626886 O\n0.824451 0.471025 0.815146 O\n0.184100 0.089615 0.831920 O\n0.503306 0.159874 0.440463 Os\n0.496694 0.840127 0.559538 Os\n0.752107 0.957346 0.342672 S\n0.247893 0.042653 0.657328 S\n",
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{
"id": "oqmd-644587",
"created_at": "2022-09-04T15:33:32.898898Z",
"updated_at": "2022-09-04T15:33:32.898930Z",
"structure_string": "K2 Ho2 H16 Ru2 C12 N12 O8\n1.0\n-3.653133 -6.263570 0.000000\n-3.653133 6.263570 0.000000\n0.000000 0.000000 -14.153056\nC H Ho K N O Ru\n12 16 2 2 12 8 2\ndirect\n0.355256 0.644743 0.061243 C\n0.352822 0.255729 0.089487 C\n0.744270 0.647177 0.089487 C\n0.352822 0.255729 0.410513 C\n0.744270 0.647177 0.410513 C\n0.355256 0.644743 0.438758 C\n0.644743 0.355256 0.561242 C\n0.255729 0.352822 0.589487 C\n0.647177 0.744270 0.589487 C\n0.255729 0.352822 0.910514 C\n0.647177 0.744270 0.910514 C\n0.644743 0.355256 0.938757 C\n0.789007 0.210993 0.045269 H\n0.902127 0.097872 0.092855 H\n0.630175 0.035681 0.193136 H\n0.964320 0.369825 0.193136 H\n0.630175 0.035681 0.306864 H\n0.964320 0.369825 0.306864 H\n0.902127 0.097872 0.407146 H\n0.789007 0.210993 0.454731 H\n0.210993 0.789007 0.545269 H\n0.097872 0.902127 0.592854 H\n0.035681 0.630175 0.693136 H\n0.369825 0.964320 0.693136 H\n0.035681 0.630175 0.806864 H\n0.369825 0.964320 0.806864 H\n0.097872 0.902127 0.907145 H\n0.210993 0.789007 0.954731 H\n0.169460 0.830540 0.250000 Ho\n0.830540 0.169460 0.750000 Ho\n0.463077 0.536922 0.250000 K\n0.536922 0.463077 0.750000 K\n0.273784 0.726216 0.102906 N\n0.269684 0.121827 0.146762 N\n0.878174 0.730317 0.146762 N\n0.269684 0.121827 0.353238 N\n0.878174 0.730317 0.353238 N\n0.273784 0.726216 0.397094 N\n0.726216 0.273784 0.602905 N\n0.121827 0.269684 0.646761 N\n0.730317 0.878174 0.646761 N\n0.121827 0.269684 0.853238 N\n0.730317 0.878174 0.853238 N\n0.726216 0.273784 0.897094 N\n0.825649 0.174351 0.106855 O\n0.035385 0.456809 0.250000 O\n0.543190 0.964614 0.250000 O\n0.825649 0.174351 0.393145 O\n0.174351 0.825649 0.606855 O\n0.456809 0.035385 0.750000 O\n0.964614 0.543190 0.750000 O\n0.174351 0.825649 0.893145 O\n0.500000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
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"elements": [
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"density": 2.734348294756803,
"density_atomic": 0.08337313263492888,
"volume": 647.6906683649895,
"volume_molar": 7.223119210800825,
"formula_full": "K2 Ho2 H16 Ru2 C12 N12 O8",
"formula_reduced": "KHoH8RuC6(N3O2)2",
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},
{
"id": "oqmd-1558221",
"created_at": "2022-09-04T15:55:42.466619Z",
"updated_at": "2022-09-04T15:55:42.466632Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.850044 -1.942095 0.000000\n7.850044 1.942095 0.000000\n-1.576348 0.000000 9.588891\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.808521 0.808521 0.338487 Ho\n0.191479 0.191479 0.661513 Ho\n0.906414 0.906414 0.206963 N\n0.093586 0.093586 0.793037 N\n0.389635 0.389635 0.058611 Nd\n0.610365 0.610365 0.941389 Nd\n0.538913 0.538913 0.145394 O\n0.461087 0.461087 0.854606 O\n0.635460 0.635460 0.469954 S\n0.364540 0.364540 0.530046 S\n0.215455 0.215455 0.160659 Se\n0.784545 0.784545 0.839341 Se\n0.050415 0.050415 0.268826 Tb\n0.949585 0.949585 0.731174 Tb\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.04788363337974012,
"volume": 292.37547386960597,
"volume_molar": 12.576616131531921,
"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEFG",
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{
"id": "oqmd-1557165",
"created_at": "2022-09-04T15:55:45.430978Z",
"updated_at": "2022-09-04T15:55:45.430998Z",
"structure_string": "Gd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.584467 -1.939083 0.000000\n7.584467 1.939083 0.000000\n-1.429765 0.000000 9.534690\nGd Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.612534 0.612534 0.447854 Gd\n0.387466 0.387466 0.552146 Gd\n0.200373 0.200373 0.179450 Ho\n0.799627 0.799627 0.820550 Ho\n0.098634 0.098634 0.311613 N\n0.901366 0.901366 0.688387 N\n0.462269 0.462269 0.359655 O\n0.537731 0.537731 0.640345 O\n0.786447 0.786447 0.345442 S\n0.213553 0.213553 0.654558 S\n0.370444 0.370444 0.024004 Se\n0.629556 0.629556 0.975996 Se\n0.952541 0.952541 0.238779 Y\n0.047459 0.047459 0.761221 Y\n",
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"density": 6.538112467192657,
"density_atomic": 0.04991947366005446,
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{
"id": "oqmd-1558446",
"created_at": "2022-09-04T15:55:43.861812Z",
"updated_at": "2022-09-04T15:55:43.861830Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.580392 -1.941066 0.000000\n7.580392 1.941066 0.000000\n-1.263823 0.000000 9.506152\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.388308 0.388308 0.051783 Dy\n0.611692 0.611692 0.948217 Dy\n0.045429 0.045429 0.263047 Gd\n0.954571 0.954571 0.736953 Gd\n0.797143 0.797143 0.317494 Ho\n0.202857 0.202857 0.682506 Ho\n0.899685 0.899685 0.183961 N\n0.100315 0.100315 0.816039 N\n0.536561 0.536561 0.139307 O\n0.463439 0.463439 0.860693 O\n0.212764 0.212764 0.151422 S\n0.787236 0.787236 0.848578 S\n0.630009 0.630009 0.480321 Se\n0.369991 0.369991 0.519679 Se\n",
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},
{
"id": "oqmd-1558249",
"created_at": "2022-09-04T15:55:42.738638Z",
"updated_at": "2022-09-04T15:55:42.738672Z",
"structure_string": "Tb2 Nd2 Gd2 Se2 S2 N2 O2\n1.0\n7.675305 -1.970096 0.000000\n7.675305 1.970096 0.000000\n-1.573273 0.000000 9.784250\nGd N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.388563 0.388563 0.051032 Gd\n0.611437 0.611437 0.948968 Gd\n0.904097 0.904097 0.182396 N\n0.095903 0.095903 0.817604 N\n0.802318 0.802318 0.322819 Nd\n0.197682 0.197682 0.677181 Nd\n0.538583 0.538583 0.136056 O\n0.461417 0.461417 0.863944 O\n0.213526 0.213526 0.147426 S\n0.786474 0.786474 0.852574 S\n0.625332 0.625332 0.466072 Se\n0.374668 0.374668 0.533928 Se\n0.049609 0.049609 0.251839 Tb\n0.950391 0.950391 0.748161 Tb\n",
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{
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"created_at": "2022-09-04T15:55:42.206335Z",
"updated_at": "2022-09-04T15:55:42.206359Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.579244 -1.962250 0.000000\n7.579244 1.962250 0.000000\n-0.496209 0.000000 9.451923\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.385596 0.385596 0.044529 Dy\n0.614404 0.614404 0.955471 Dy\n0.784941 0.784941 0.313975 Ho\n0.215059 0.215059 0.686025 Ho\n0.887782 0.887782 0.170764 N\n0.112218 0.112218 0.829236 N\n0.027334 0.027334 0.277273 Nd\n0.972666 0.972666 0.722727 Nd\n0.527793 0.527793 0.144486 O\n0.472207 0.472207 0.855514 O\n0.204837 0.204837 0.158746 S\n0.795163 0.795163 0.841254 S\n0.376756 0.376756 0.495519 Se\n0.623244 0.623244 0.504481 Se\n",
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"formula_full": "Nd2 Dy2 Ho2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557669",
"created_at": "2022-09-04T15:55:39.692362Z",
"updated_at": "2022-09-04T15:55:39.692374Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.551106 -1.932117 0.000000\n7.551106 1.932117 0.000000\n-1.442657 0.000000 9.526235\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.950075 0.950075 0.243429 Dy\n0.049925 0.049925 0.756571 Dy\n0.610364 0.610364 0.446827 Er\n0.389636 0.389636 0.553173 Er\n0.096682 0.096682 0.316228 N\n0.903318 0.903318 0.683772 N\n0.460988 0.460988 0.363841 O\n0.539012 0.539012 0.636159 O\n0.785667 0.785667 0.353046 S\n0.214333 0.214333 0.646954 S\n0.370961 0.370961 0.027105 Se\n0.629039 0.629039 0.972895 Se\n0.199394 0.199394 0.181225 Tb\n0.800606 0.800606 0.818775 Tb\n",
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"elements": [
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"formula_full": "Tb2 Dy2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558219",
"created_at": "2022-09-04T15:55:42.116548Z",
"updated_at": "2022-09-04T15:55:42.116582Z",
"structure_string": "Nd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.840178 -1.935789 0.000000\n7.840178 1.935789 0.000000\n-1.669872 0.000000 9.602109\nDy Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.810844 0.810844 0.340020 Dy\n0.189156 0.189156 0.659980 Dy\n0.051828 0.051828 0.265577 Ho\n0.948172 0.948172 0.734423 Ho\n0.908582 0.908582 0.207874 N\n0.091418 0.091418 0.792126 N\n0.390095 0.390095 0.058973 Nd\n0.609905 0.609905 0.941027 Nd\n0.539967 0.539967 0.145068 O\n0.460033 0.460033 0.854932 O\n0.634640 0.634640 0.465613 S\n0.365360 0.365360 0.534387 S\n0.216159 0.216159 0.160381 Se\n0.783841 0.783841 0.839619 Se\n",
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"elements": [
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"formula_full": "Nd2 Dy2 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558471",
"created_at": "2022-09-04T15:55:43.133454Z",
"updated_at": "2022-09-04T15:55:43.133489Z",
"structure_string": "Tb2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.766012 -1.931620 0.000000\n7.766012 1.931620 0.000000\n-1.561710 0.000000 9.533269\nDy Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.052623 0.052623 0.262559 Dy\n0.947377 0.947377 0.737441 Dy\n0.808815 0.808815 0.335767 Gd\n0.191185 0.191185 0.664233 Gd\n0.908105 0.908105 0.198372 N\n0.091895 0.091895 0.801628 N\n0.539727 0.539727 0.138889 O\n0.460273 0.460273 0.861111 O\n0.632921 0.632921 0.465520 S\n0.367079 0.367079 0.534480 S\n0.215844 0.215844 0.149736 Se\n0.784156 0.784156 0.850264 Se\n0.393163 0.393163 0.059498 Tb\n0.606837 0.606837 0.940502 Tb\n",
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"elements": [
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"formula_full": "Tb2 Gd2 Dy2 Se2 S2 N2 O2",
"formula_reduced": "TbGdDySeSNO",
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},
{
"id": "oqmd-1558519",
"created_at": "2022-09-04T15:55:43.960863Z",
"updated_at": "2022-09-04T15:55:43.960885Z",
"structure_string": "Gd2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.747925 -1.924952 0.000000\n7.747925 1.924952 0.000000\n-1.582734 0.000000 9.512109\nDy Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.605995 0.605995 0.440920 Dy\n0.394005 0.394005 0.559080 Dy\n0.190301 0.190301 0.165271 Gd\n0.809699 0.809699 0.834729 Gd\n0.946852 0.946852 0.238465 Ho\n0.053148 0.053148 0.761535 Ho\n0.090842 0.090842 0.302830 N\n0.909158 0.909158 0.697170 N\n0.459656 0.459656 0.361402 O\n0.540344 0.540344 0.638598 O\n0.367146 0.367146 0.035260 S\n0.632854 0.632854 0.964740 S\n0.784015 0.784015 0.351572 Se\n0.215985 0.215985 0.648428 Se\n",
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"elements": [
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"formula_full": "Gd2 Dy2 Ho2 Se2 S2 N2 O2",
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{
"id": "oqmd-1558153",
"created_at": "2022-09-04T15:55:42.808425Z",
"updated_at": "2022-09-04T15:55:42.808451Z",
"structure_string": "Tb2 Nd2 Ho2 Se2 S2 N2 O2\n1.0\n7.798393 -1.943270 0.000000\n7.798393 1.943270 0.000000\n-1.761071 0.000000 9.685535\nHo N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.944648 0.944648 0.244973 Ho\n0.055352 0.055352 0.755027 Ho\n0.088260 0.088260 0.305328 N\n0.911740 0.911740 0.694672 N\n0.186991 0.186991 0.162824 Nd\n0.813009 0.813009 0.837176 Nd\n0.458706 0.458706 0.363916 O\n0.541294 0.541294 0.636084 O\n0.369477 0.369477 0.043580 S\n0.630523 0.630523 0.956420 S\n0.783186 0.783186 0.354028 Se\n0.216814 0.216814 0.645972 Se\n0.605477 0.605477 0.441528 Tb\n0.394523 0.394523 0.558472 Tb\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Ho",
"N",
"Nd",
"O",
"S",
"Se",
"Tb"
],
"chemical_system": "Ho-N-Nd-O-S-Se-Tb",
"density": 6.891223431947093,
"density_atomic": 0.04769097061545134,
"volume": 293.55661709816735,
"volume_molar": 12.627423351389906,
"formula_full": "Tb2 Nd2 Ho2 Se2 S2 N2 O2",
"formula_reduced": "TbNdHoSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.3293183761765164,
"spacegroup": 12
}
]
}