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{
"id": "oqmd-1558051",
"created_at": "2022-09-04T15:55:42.410088Z",
"updated_at": "2022-09-04T15:55:42.410122Z",
"structure_string": "Nd2 Sm2 Dy2 Se4 N2 O2\n1.0\n7.864884 -1.996014 0.000000\n7.864884 1.996014 0.000000\n-0.924016 0.000000 9.697980\nDy N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.202875 0.202875 0.176514 Dy\n0.797125 0.797125 0.823486 Dy\n0.104168 0.104168 0.314400 N\n0.895832 0.895832 0.685600 N\n0.962489 0.962489 0.227609 Nd\n0.037511 0.037511 0.772391 Nd\n0.467857 0.467857 0.356226 O\n0.532143 0.532143 0.643774 O\n0.371672 0.371672 0.012050 Se\n0.790145 0.790145 0.343477 Se\n0.209855 0.209855 0.656523 Se\n0.628328 0.628328 0.987950 Se\n0.611120 0.611120 0.448269 Sm\n0.388880 0.388880 0.551731 Sm\n",
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{
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"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",
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{
"id": "oqmd-1487905",
"created_at": "2022-09-04T15:53:04.088576Z",
"updated_at": "2022-09-04T15:53:04.088601Z",
"structure_string": "Cs2 Rb2 Ge2 Se2 S2 O2\n1.0\n7.227555 0.000000 0.000000\n3.216174 6.602662 0.000000\n3.275273 0.918783 7.897929\nCs Ge O Rb S Se\n2 2 2 2 2 2\ndirect\n0.838709 0.021953 0.288490 Cs\n0.161291 0.978047 0.711510 Cs\n0.140773 0.435406 0.304678 Ge\n0.859227 0.564594 0.695322 Ge\n0.178324 0.614633 0.131830 O\n0.821676 0.385367 0.868170 O\n0.557894 0.665465 0.124282 Rb\n0.442106 0.334535 0.875718 Rb\n0.305393 0.114541 0.262858 S\n0.694607 0.885459 0.737142 S\n0.760125 0.510516 0.467306 Se\n0.239875 0.489484 0.532694 Se\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.03183886297683548,
"volume": 376.89788133234083,
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"formula_full": "Cs2 Rb2 Ge2 Se2 S2 O2",
"formula_reduced": "CsRbGeSeSO",
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"spacegroup": 2
},
{
"id": "oqmd-1558234",
"created_at": "2022-09-04T15:55:42.667621Z",
"updated_at": "2022-09-04T15:55:42.667642Z",
"structure_string": "Nd2 Dy4 Se2 S2 N2 O2\n1.0\n7.588092 -1.967635 0.000000\n7.588092 1.967635 0.000000\n-0.512126 0.000000 9.464888\nDy N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.385912 0.385912 0.044779 Dy\n0.785106 0.785106 0.314147 Dy\n0.214894 0.214894 0.685853 Dy\n0.614088 0.614088 0.955221 Dy\n0.888694 0.888694 0.170968 N\n0.111306 0.111306 0.829032 N\n0.028667 0.028667 0.277033 Nd\n0.971333 0.971333 0.722967 Nd\n0.528450 0.528450 0.144423 O\n0.471550 0.471550 0.855577 O\n0.205062 0.205062 0.156906 S\n0.794938 0.794938 0.843094 S\n0.377002 0.377002 0.496716 Se\n0.622998 0.622998 0.503284 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.171016448036775,
"density_atomic": 0.04953423200218642,
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"volume_molar": 12.15753331904729,
"formula_full": "Nd2 Dy4 Se2 S2 N2 O2",
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{
"id": "oqmd-1499602",
"created_at": "2022-09-04T15:53:24.899308Z",
"updated_at": "2022-09-04T15:53:24.899336Z",
"structure_string": "Pr2 Y2 C1 I2 Br2 Cl1\n1.0\n9.409856 -1.947554 0.000000\n9.409856 1.947554 0.000000\n-1.712366 0.000000 8.047863\nBr C Cl I Pr Y\n2 1 1 2 2 2\ndirect\n0.151753 0.151753 0.350577 Br\n0.848247 0.848247 0.649423 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.830901 0.830901 0.207206 I\n0.169099 0.169099 0.792794 I\n0.638059 0.638059 0.073973 Pr\n0.361941 0.361941 0.926027 Pr\n0.998631 0.998631 0.203043 Y\n0.001369 0.001369 0.796957 Y\n",
"nsites": 10,
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"density": 5.183078522519477,
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"volume": 294.97353715449975,
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"formula_full": "Pr2 Y2 C1 I2 Br2 Cl1",
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{
"id": "oqmd-1558246",
"created_at": "2022-09-04T15:55:42.708129Z",
"updated_at": "2022-09-04T15:55:42.708145Z",
"structure_string": "Nd4 Ho2 Se2 S2 N2 O2\n1.0\n7.901452 -1.973787 0.000000\n7.901452 1.973787 0.000000\n-1.338646 0.000000 9.628225\nHo N Nd O S Se\n2 2 4 2 2 2\ndirect\n0.196447 0.196447 0.166058 Ho\n0.803553 0.803553 0.833942 Ho\n0.098931 0.098931 0.298953 N\n0.901069 0.901069 0.701047 N\n0.953138 0.953138 0.223135 Nd\n0.610855 0.610855 0.443677 Nd\n0.389145 0.389145 0.556323 Nd\n0.046862 0.046862 0.776865 Nd\n0.463634 0.463634 0.354647 O\n0.536366 0.536366 0.645353 O\n0.363554 0.363554 0.019419 S\n0.636446 0.636446 0.980581 S\n0.785980 0.785980 0.340376 Se\n0.214020 0.214020 0.659624 Se\n",
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"formula_full": "Nd4 Ho2 Se2 S2 N2 O2",
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{
"id": "oqmd-1499505",
"created_at": "2022-09-04T15:53:24.996505Z",
"updated_at": "2022-09-04T15:53:24.996526Z",
"structure_string": "Pr2 Sc2 C1 I1 Br2 Cl2\n1.0\n8.584302 -1.912850 0.000000\n8.584302 1.912850 0.000000\n-2.050012 0.000000 8.774917\nBr C Cl I Pr Sc\n2 1 2 1 2 2\ndirect\n0.176232 0.176232 0.285072 Br\n0.823768 0.823768 0.714928 Br\n0.500000 0.500000 0.000000 C\n0.826932 0.826932 0.111116 Cl\n0.173068 0.173068 0.888884 Cl\n0.500000 0.500000 0.500000 I\n0.998382 0.998382 0.195367 Pr\n0.001618 0.001618 0.804633 Pr\n0.634870 0.634870 0.061510 Sc\n0.365130 0.365130 0.938490 Sc\n",
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"formula_full": "Pr2 Sc2 C1 I1 Br2 Cl2",
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{
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"created_at": "2022-09-04T15:53:24.917649Z",
"updated_at": "2022-09-04T15:53:24.917680Z",
"structure_string": "Dy2 Sc2 C1 I1 Br2 Cl2\n1.0\n9.506729 -1.858147 0.000000\n9.506729 1.858147 0.000000\n-1.893649 0.000000 8.278387\nBr C Cl Dy I Sc\n2 1 2 2 1 2\ndirect\n0.842638 0.842638 0.139161 Br\n0.157362 0.157362 0.860839 Br\n0.500000 0.500000 0.000000 C\n0.148132 0.148132 0.282404 Cl\n0.851868 0.851868 0.717596 Cl\n0.999518 0.999518 0.191919 Dy\n0.000482 0.000482 0.808081 Dy\n0.500000 0.500000 0.500000 I\n0.619622 0.619622 0.064149 Sc\n0.380378 0.380378 0.935851 Sc\n",
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"formula_full": "Dy2 Sc2 C1 I1 Br2 Cl2",
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{
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"created_at": "2022-09-04T15:53:24.957746Z",
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"structure_string": "Pr2 Y2 C1 I1 Br2 Cl2\n1.0\n8.835440 -1.950049 0.000000\n8.835440 1.950049 0.000000\n-2.278302 0.000000 8.228532\nBr C Cl I Pr Y\n2 1 2 1 2 2\ndirect\n0.166923 0.166923 0.351145 Br\n0.833077 0.833077 0.648855 Br\n0.500000 0.500000 0.000000 C\n0.836267 0.836267 0.160358 Cl\n0.163733 0.163733 0.839642 Cl\n0.500000 0.500000 0.500000 I\n0.648261 0.648261 0.080775 Pr\n0.351739 0.351739 0.919225 Pr\n0.999808 0.999808 0.191448 Y\n0.000192 0.000192 0.808552 Y\n",
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{
"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",
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"formula_full": "Tb2 Nd4 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558336",
"created_at": "2022-09-04T15:55:42.468287Z",
"updated_at": "2022-09-04T15:55:42.468311Z",
"structure_string": "Nd2 Ho2 Tm2 S4 N2 O2\n1.0\n7.560154 -1.915341 0.000000\n7.560154 1.915341 0.000000\n-1.861234 0.000000 9.566181\nHo N Nd O S Tm\n2 2 2 2 4 2\ndirect\n0.390551 0.390551 0.054331 Ho\n0.609449 0.609449 0.945669 Ho\n0.908887 0.908887 0.189596 N\n0.091113 0.091113 0.810404 N\n0.807895 0.807895 0.331994 Nd\n0.192105 0.192105 0.668006 Nd\n0.541726 0.541726 0.135535 O\n0.458274 0.458274 0.864465 O\n0.215241 0.215241 0.145692 S\n0.628944 0.628944 0.457326 S\n0.371056 0.371056 0.542674 S\n0.784759 0.784759 0.854308 S\n0.055590 0.055590 0.252448 Tm\n0.944410 0.944410 0.747552 Tm\n",
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"formula_full": "Nd2 Ho2 Tm2 S4 N2 O2",
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},
{
"id": "oqmd-1499637",
"created_at": "2022-09-04T15:53:24.951565Z",
"updated_at": "2022-09-04T15:53:24.951585Z",
"structure_string": "Pr2 Dy2 C1 I2 Br2 Cl1\n1.0\n9.403780 -1.943802 0.000000\n9.403780 1.943802 0.000000\n-1.821602 0.000000 8.025584\nBr C Cl Dy I Pr\n2 1 1 2 2 2\ndirect\n0.153385 0.153385 0.352980 Br\n0.846615 0.846615 0.647020 Br\n0.500000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 Cl\n0.999648 0.999648 0.203261 Dy\n0.000352 0.000352 0.796739 Dy\n0.832316 0.832316 0.207381 I\n0.167684 0.167684 0.792619 I\n0.639164 0.639164 0.075533 Pr\n0.360836 0.360836 0.924467 Pr\n",
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"formula_full": "Pr2 Dy2 C1 I2 Br2 Cl1",
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}
]
}