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{
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"results": [
{
"id": "oqmd-1558179",
"created_at": "2022-09-04T15:55:41.948377Z",
"updated_at": "2022-09-04T15:55:41.948399Z",
"structure_string": "Tb2 Nd4 Se2 S2 N2 O2\n1.0\n7.749014 -1.986388 0.000000\n7.749014 1.986388 0.000000\n-1.636047 0.000000 9.883679\nN Nd O S Se Tb\n2 4 2 2 2 2\ndirect\n0.096179 0.096179 0.310969 N\n0.903821 0.903821 0.689031 N\n0.197277 0.197277 0.172947 Nd\n0.613961 0.613961 0.449392 Nd\n0.386039 0.386039 0.550608 Nd\n0.802723 0.802723 0.827053 Nd\n0.461730 0.461730 0.359891 O\n0.538270 0.538270 0.640109 O\n0.786740 0.786740 0.345849 S\n0.213260 0.213260 0.654151 S\n0.374289 0.374289 0.034729 Se\n0.625711 0.625711 0.965271 Se\n0.951251 0.951251 0.245910 Tb\n0.048749 0.048749 0.754090 Tb\n",
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},
{
"id": "oqmd-1558141",
"created_at": "2022-09-04T15:55:41.389911Z",
"updated_at": "2022-09-04T15:55:41.389932Z",
"structure_string": "Tb4 Nd2 Se2 S2 N2 O2\n1.0\n7.864074 -1.948291 0.000000\n7.864074 1.948291 0.000000\n-1.617921 0.000000 9.639595\nN Nd O S Se Tb\n2 2 2 2 2 4\ndirect\n0.092594 0.092594 0.293961 N\n0.907406 0.907406 0.706039 N\n0.609932 0.609932 0.441346 Nd\n0.390068 0.390068 0.558654 Nd\n0.460742 0.460742 0.355798 O\n0.539258 0.539258 0.644202 O\n0.365269 0.365269 0.032919 S\n0.634731 0.634731 0.967081 S\n0.784236 0.784236 0.341153 Se\n0.215764 0.215764 0.658847 Se\n0.190765 0.190765 0.160957 Tb\n0.948625 0.948625 0.233460 Tb\n0.051375 0.051375 0.766540 Tb\n0.809235 0.809235 0.839043 Tb\n",
"nsites": 14,
"nelements": 6,
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"density_atomic": 0.04739557936112813,
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"formula_full": "Tb4 Nd2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558154",
"created_at": "2022-09-04T15:55:41.673388Z",
"updated_at": "2022-09-04T15:55:41.673410Z",
"structure_string": "Tb4 Nd2 Se2 S2 N2 O2\n1.0\n7.819388 -1.953242 0.000000\n7.819388 1.953242 0.000000\n-1.681299 0.000000 9.690774\nN Nd O S Se Tb\n2 2 2 2 2 4\ndirect\n0.089867 0.089867 0.306812 N\n0.910133 0.910133 0.693188 N\n0.189093 0.189093 0.164539 Nd\n0.810907 0.810907 0.835461 Nd\n0.459555 0.459555 0.363850 O\n0.540445 0.540445 0.636150 O\n0.369000 0.369000 0.040057 S\n0.631000 0.631000 0.959943 S\n0.783736 0.783736 0.354751 Se\n0.216264 0.216264 0.645249 Se\n0.945605 0.945605 0.242532 Tb\n0.605523 0.605523 0.441931 Tb\n0.394477 0.394477 0.558069 Tb\n0.054395 0.054395 0.757468 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
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"density_atomic": 0.047294512898297864,
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"formula_full": "Tb4 Nd2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558239",
"created_at": "2022-09-04T15:55:42.273817Z",
"updated_at": "2022-09-04T15:55:42.273837Z",
"structure_string": "Tb4 Nd2 Se2 S2 N2 O2\n1.0\n7.822328 -1.963144 0.000000\n7.822328 1.963144 0.000000\n-1.207025 0.000000 9.533519\nN Nd O S Se Tb\n2 2 2 2 2 4\ndirect\n0.901357 0.901357 0.190441 N\n0.098643 0.098643 0.809559 N\n0.046749 0.046749 0.273440 Nd\n0.953251 0.953251 0.726560 Nd\n0.535794 0.535794 0.139792 O\n0.464206 0.464206 0.860208 O\n0.633573 0.633573 0.481057 S\n0.366427 0.366427 0.518943 S\n0.213477 0.213477 0.151455 Se\n0.786523 0.786523 0.848545 Se\n0.392389 0.392389 0.056171 Tb\n0.802547 0.802547 0.329564 Tb\n0.197453 0.197453 0.670436 Tb\n0.607611 0.607611 0.943829 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"spacegroup": 12
},
{
"id": "oqmd-1558026",
"created_at": "2022-09-04T15:55:41.233059Z",
"updated_at": "2022-09-04T15:55:41.233083Z",
"structure_string": "Tb2 Nd4 Se2 S2 N2 O2\n1.0\n7.736690 -1.995587 0.000000\n7.736690 1.995587 0.000000\n-1.020020 0.000000 9.700666\nN Nd O S Se Tb\n2 4 2 2 2 2\ndirect\n0.107061 0.107061 0.315859 N\n0.892939 0.892939 0.684141 N\n0.962531 0.962531 0.227420 Nd\n0.616053 0.616053 0.452589 Nd\n0.383947 0.383947 0.547411 Nd\n0.037469 0.037469 0.772580 Nd\n0.467693 0.467693 0.354089 O\n0.532307 0.532307 0.645911 O\n0.791186 0.791186 0.339180 S\n0.208814 0.208814 0.660820 S\n0.372223 0.372223 0.009351 Se\n0.627777 0.627777 0.990649 Se\n0.208412 0.208412 0.180085 Tb\n0.791588 0.791588 0.819915 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
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"density": 6.524153986297877,
"density_atomic": 0.046738054056761305,
"volume": 299.5417820133807,
"volume_molar": 12.884876962755822,
"formula_full": "Tb2 Nd4 Se2 S2 N2 O2",
"formula_reduced": "TbNd2SeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.312228000700326,
"spacegroup": 12
},
{
"id": "oqmd-1558055",
"created_at": "2022-09-04T15:55:39.257364Z",
"updated_at": "2022-09-04T15:55:39.257384Z",
"structure_string": "Tb2 Nd4 Se2 S2 N2 O2\n1.0\n7.923993 -1.981875 0.000000\n7.923993 1.981875 0.000000\n-1.348949 0.000000 9.671429\nN Nd O S Se Tb\n2 4 2 2 2 2\ndirect\n0.901605 0.901605 0.198408 N\n0.098395 0.098395 0.801592 N\n0.389379 0.389379 0.055294 Nd\n0.046831 0.046831 0.274899 Nd\n0.953169 0.953169 0.725101 Nd\n0.610621 0.610621 0.944706 Nd\n0.536179 0.536179 0.144516 O\n0.463821 0.463821 0.855484 O\n0.634084 0.634084 0.479576 S\n0.365916 0.365916 0.520424 S\n0.213737 0.213737 0.158990 Se\n0.786263 0.786263 0.841010 Se\n0.804365 0.804365 0.334048 Tb\n0.195635 0.195635 0.665952 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
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"density": 6.433401054240533,
"density_atomic": 0.04608791375455292,
"volume": 303.7672756150081,
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"formula_full": "Tb2 Nd4 Se2 S2 N2 O2",
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"formula_anonymous": "ABCDEF2",
"formation_energy": -2.289262424986041,
"spacegroup": 12
},
{
"id": "oqmd-1558027",
"created_at": "2022-09-04T15:55:40.966516Z",
"updated_at": "2022-09-04T15:55:40.966543Z",
"structure_string": "Tb4 Nd2 Se2 S2 N2 O2\n1.0\n7.623385 -1.973166 0.000000\n7.623385 1.973166 0.000000\n-0.681243 0.000000 9.527480\nN Nd O S Se Tb\n2 2 2 2 2 4\ndirect\n0.890221 0.890221 0.173377 N\n0.109779 0.109779 0.826623 N\n0.031703 0.031703 0.274621 Nd\n0.968297 0.968297 0.725379 Nd\n0.529712 0.529712 0.143613 O\n0.470288 0.470288 0.856387 O\n0.206304 0.206304 0.156136 S\n0.793696 0.793696 0.843864 S\n0.623936 0.623936 0.499026 Se\n0.376064 0.376064 0.500974 Se\n0.386106 0.386106 0.046093 Tb\n0.787055 0.787055 0.314989 Tb\n0.212945 0.212945 0.685011 Tb\n0.613894 0.613894 0.953907 Tb\n",
"nsites": 14,
"nelements": 6,
"elements": [
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],
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"density": 6.98821151638041,
"density_atomic": 0.048843695769902364,
"volume": 286.62859718790656,
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"spacegroup": 12
},
{
"id": "oqmd-1558011",
"created_at": "2022-09-04T15:55:39.107456Z",
"updated_at": "2022-09-04T15:55:39.107480Z",
"structure_string": "Tb2 Nd4 Se2 S2 N2 O2\n1.0\n7.920695 -1.973612 0.000000\n7.920695 1.973612 0.000000\n-1.738912 0.000000 9.819442\nN Nd O S Se Tb\n2 4 2 2 2 2\ndirect\n0.089811 0.089811 0.298769 N\n0.910189 0.910189 0.701231 N\n0.188195 0.188195 0.159707 Nd\n0.608684 0.608684 0.442598 Nd\n0.391316 0.391316 0.557402 Nd\n0.811805 0.811805 0.840293 Nd\n0.459654 0.459654 0.358893 O\n0.540346 0.540346 0.641107 O\n0.368343 0.368343 0.040785 S\n0.631657 0.631657 0.959215 S\n0.783915 0.783915 0.346569 Se\n0.216085 0.216085 0.653431 Se\n0.946617 0.946617 0.239967 Tb\n0.053383 0.053383 0.760033 Tb\n",
"nsites": 14,
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],
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"density": 6.365605784330616,
"density_atomic": 0.04560223867752421,
"volume": 307.00247194004805,
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"formula_full": "Tb2 Nd4 Se2 S2 N2 O2",
"formula_reduced": "TbNd2SeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-1488226",
"created_at": "2022-09-04T15:53:02.465271Z",
"updated_at": "2022-09-04T15:53:02.465297Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.660520 0.000000 0.000000\n3.272392 6.356956 0.000000\n0.403898 2.853681 7.404552\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.947733 0.795679 0.353661 K\n0.052267 0.204321 0.646339 K\n0.824775 0.525694 0.269874 O\n0.175225 0.474306 0.730126 O\n0.237315 0.263789 0.132517 Rb\n0.762685 0.736211 0.867483 Rb\n0.311539 0.773680 0.077477 S\n0.688461 0.226320 0.922523 S\n0.550623 0.247416 0.477846 Se\n0.449377 0.752584 0.522154 Se\n0.566224 0.581080 0.296337 Si\n0.433776 0.418920 0.703663 Si\n",
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"elements": [
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],
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"density": 2.962635095260126,
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"volume": 313.51341563017905,
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"formula_full": "K2 Rb2 Si2 Se2 S2 O2",
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},
{
"id": "oqmd-1488228",
"created_at": "2022-09-04T15:53:04.034303Z",
"updated_at": "2022-09-04T15:53:04.034327Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.825950 0.000000 0.000000\n3.338189 6.264747 0.000000\n0.642726 2.903548 7.285871\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.241368 0.283628 0.131495 K\n0.758632 0.716372 0.868505 K\n0.829062 0.509679 0.256713 O\n0.170938 0.490321 0.743287 O\n0.942343 0.812845 0.346594 Rb\n0.057657 0.187155 0.653406 Rb\n0.327251 0.783483 0.069685 S\n0.672749 0.216517 0.930315 S\n0.534506 0.252097 0.479128 Se\n0.465494 0.747903 0.520872 Se\n0.574176 0.577266 0.291013 Si\n0.425824 0.422734 0.708987 Si\n",
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"formula_full": "K2 Rb2 Si2 Se2 S2 O2",
"formula_reduced": "KRbSiSeSO",
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"spacegroup": 2
},
{
"id": "oqmd-1487896",
"created_at": "2022-09-04T15:53:02.326821Z",
"updated_at": "2022-09-04T15:53:02.326840Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.658733 0.000000 0.000000\n2.948619 6.333316 0.000000\n2.906540 0.349499 8.123848\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.854754 0.978812 0.334096 K\n0.145246 0.021188 0.665904 K\n0.092617 0.605064 0.166139 O\n0.907383 0.394936 0.833861 O\n0.637885 0.645075 0.115893 Rb\n0.362115 0.354925 0.884107 Rb\n0.360303 0.122848 0.258292 S\n0.639697 0.877152 0.741708 S\n0.776319 0.436519 0.492540 Se\n0.223681 0.563481 0.507460 Se\n0.133201 0.433721 0.314420 Si\n0.866799 0.566279 0.685580 Si\n",
"nsites": 12,
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"formula_reduced": "KRbSiSeSO",
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},
{
"id": "oqmd-1487898",
"created_at": "2022-09-04T15:53:03.731028Z",
"updated_at": "2022-09-04T15:53:03.731058Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.985685 0.000000 0.000000\n3.029268 6.340852 0.000000\n3.144082 0.917657 7.486015\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.544657 0.665584 0.124611 K\n0.455343 0.334416 0.875389 K\n0.182134 0.606329 0.133348 O\n0.817866 0.393671 0.866652 O\n0.842731 0.013577 0.287703 Rb\n0.157269 0.986423 0.712297 Rb\n0.297576 0.114178 0.263297 S\n0.702424 0.885822 0.736703 S\n0.760838 0.517336 0.464044 Se\n0.239162 0.482664 0.535956 Se\n0.140231 0.434563 0.302712 Si\n0.859769 0.565437 0.697288 Si\n",
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"volume": 331.59449197921987,
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}
]
}