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{
"id": "oqmd-1558038",
"created_at": "2022-09-04T15:55:41.687006Z",
"updated_at": "2022-09-04T15:55:41.687027Z",
"structure_string": "Nd2 Sm2 Er2 Se4 N2 O2\n1.0\n7.864714 -1.991308 0.000000\n7.864714 1.991308 0.000000\n-1.009647 0.000000 9.690728\nEr N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.798675 0.798675 0.323183 Er\n0.201325 0.201325 0.676817 Er\n0.897477 0.897477 0.188664 N\n0.102523 0.102523 0.811336 N\n0.040204 0.040204 0.272640 Nd\n0.959796 0.959796 0.727360 Nd\n0.533631 0.533631 0.143391 O\n0.466369 0.466369 0.856609 O\n0.211702 0.211702 0.156161 Se\n0.631893 0.631893 0.486100 Se\n0.368107 0.368107 0.513900 Se\n0.788298 0.788298 0.843839 Se\n0.389432 0.389432 0.053389 Sm\n0.610568 0.610568 0.946611 Sm\n",
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{
"id": "oqmd-1558050",
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"updated_at": "2022-09-04T15:55:41.705212Z",
"structure_string": "Nd2 Dy2 Ho2 Se4 N2 O2\n1.0\n7.839318 -1.961464 0.000000\n7.839318 1.961464 0.000000\n-1.470478 0.000000 9.758272\nDy Ho N Nd O Se\n2 2 2 2 2 4\ndirect\n0.193140 0.193140 0.168033 Dy\n0.806860 0.806860 0.831967 Dy\n0.953988 0.953988 0.240126 Ho\n0.046012 0.046012 0.759874 Ho\n0.095417 0.095417 0.301301 N\n0.904583 0.904583 0.698699 N\n0.611312 0.611312 0.444622 Nd\n0.388688 0.388688 0.555378 Nd\n0.462641 0.462641 0.356365 O\n0.537359 0.537359 0.643635 O\n0.370194 0.370194 0.032169 Se\n0.786154 0.786154 0.340965 Se\n0.213846 0.213846 0.659035 Se\n0.629806 0.629806 0.967831 Se\n",
"nsites": 14,
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"elements": [
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"N",
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"Se"
],
"chemical_system": "Dy-Ho-N-Nd-O-Se",
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"density_atomic": 0.04665159504646416,
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"formula_full": "Nd2 Dy2 Ho2 Se4 N2 O2",
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"spacegroup": 12
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{
"id": "oqmd-1558032",
"created_at": "2022-09-04T15:55:41.650306Z",
"updated_at": "2022-09-04T15:55:41.650336Z",
"structure_string": "Nd2 Sm2 Dy2 Se4 N2 O2\n1.0\n7.885953 -1.985135 0.000000\n7.885953 1.985135 0.000000\n-1.602476 0.000000 9.921568\nDy N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.050066 0.050066 0.251705 Dy\n0.949934 0.949934 0.748295 Dy\n0.908167 0.908167 0.190939 N\n0.091833 0.091833 0.809061 N\n0.809401 0.809401 0.331056 Nd\n0.190599 0.190599 0.668944 Nd\n0.539094 0.539094 0.137657 O\n0.460906 0.460906 0.862343 O\n0.214905 0.214905 0.148788 Se\n0.627148 0.627148 0.459635 Se\n0.372852 0.372852 0.540365 Se\n0.785095 0.785095 0.851212 Se\n0.391830 0.391830 0.055231 Sm\n0.608170 0.608170 0.944769 Sm\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.04506854068415975,
"volume": 310.63797024429914,
"volume_molar": 13.362182730084722,
"formula_full": "Nd2 Sm2 Dy2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-118747",
"created_at": "2022-09-04T15:18:11.226202Z",
"updated_at": "2022-09-04T15:18:11.226220Z",
"structure_string": "Mn2 H16 C4 S4 N4 O8\n1.0\n7.612775 0.000000 0.021710\n0.000000 9.057107 0.000000\n-2.765205 0.000000 6.594764\nC H Mn N O S\n4 16 2 4 8 4\ndirect\n0.785631 0.288109 0.145997 C\n0.214368 0.788108 0.354004 C\n0.785631 0.211891 0.645996 C\n0.214368 0.711891 0.854004 C\n0.839221 0.875232 0.049110 H\n0.290387 0.460141 0.092588 H\n0.364213 0.299513 0.165259 H\n0.238594 0.062110 0.171163 H\n0.761406 0.562111 0.328837 H\n0.635787 0.799512 0.334742 H\n0.709612 0.960141 0.407412 H\n0.160780 0.375232 0.450889 H\n0.839220 0.624768 0.549111 H\n0.290388 0.039858 0.592588 H\n0.364212 0.200488 0.665259 H\n0.238593 0.437889 0.671163 H\n0.761406 0.937889 0.828838 H\n0.635786 0.700487 0.834741 H\n0.709612 0.539859 0.907411 H\n0.160780 0.124768 0.950889 H\n0.500001 0.000000 0.000000 Mn\n0.499999 0.500001 0.499999 Mn\n0.692132 0.180159 0.114220 N\n0.307867 0.680159 0.385780 N\n0.692132 0.319841 0.614221 N\n0.307866 0.819840 0.885778 N\n0.277701 0.123739 0.077728 O\n0.394085 0.405764 0.197512 O\n0.605913 0.905763 0.302488 O\n0.722297 0.623739 0.422271 O\n0.277702 0.376261 0.577727 O\n0.394085 0.094236 0.697512 O\n0.605913 0.594236 0.802487 O\n0.722298 0.876261 0.922272 O\n0.917007 0.436286 0.185267 S\n0.082992 0.936286 0.314733 S\n0.917007 0.063714 0.685268 S\n0.082992 0.563714 0.814732 S\n",
"nsites": 38,
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"elements": [
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"volume_molar": 7.214696389244685,
"formula_full": "Mn2 H16 C4 S4 N4 O8",
"formula_reduced": "MnH8C2S2(NO2)2",
"formula_anonymous": "AB2C2D2E4F8",
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"spacegroup": 14
},
{
"id": "oqmd-643897",
"created_at": "2022-09-04T15:18:11.243151Z",
"updated_at": "2022-09-04T15:18:11.243188Z",
"structure_string": "Cs1 Cr1 H18 N6 Cl4 O8\n1.0\n-3.581581 6.203480 0.000000\n7.163162 0.000000 0.000000\n3.581581 -2.067826 -8.981450\nCl Cr Cs H N O\n4 1 1 18 6 8\ndirect\n0.371144 0.628857 0.113430 Cl\n0.811390 0.188609 0.434172 Cl\n0.188609 0.811390 0.565828 Cl\n0.628857 0.371144 0.886570 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.499999 Cs\n0.436601 0.184503 0.074989 H\n0.815498 0.177109 0.074989 H\n0.822890 0.563399 0.074989 H\n0.087186 0.653431 0.154514 H\n0.346568 0.279241 0.154514 H\n0.720760 0.912814 0.154514 H\n0.964946 0.084931 0.232341 H\n0.352327 0.035054 0.232341 H\n0.915069 0.647674 0.232341 H\n0.035054 0.915069 0.767659 H\n0.084932 0.352326 0.767659 H\n0.647674 0.964946 0.767659 H\n0.279241 0.087186 0.845486 H\n0.653431 0.720759 0.845486 H\n0.912813 0.346569 0.845486 H\n0.177109 0.436600 0.925011 H\n0.184502 0.822890 0.925011 H\n0.563400 0.815499 0.925011 H\n0.949807 0.681944 0.131753 N\n0.318056 0.136110 0.131753 N\n0.863890 0.050193 0.131753 N\n0.050192 0.318055 0.868247 N\n0.136110 0.949807 0.868247 N\n0.681945 0.863890 0.868247 N\n0.010221 0.276978 0.379337 O\n0.646094 0.989780 0.379337 O\n0.723022 0.353906 0.379337 O\n0.134407 0.865593 0.403221 O\n0.865592 0.134407 0.596779 O\n0.276979 0.646096 0.620663 O\n0.353905 0.010221 0.620663 O\n0.989779 0.723021 0.620663 O\n",
"nsites": 38,
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"elements": [
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"chemical_system": "Cl-Cr-Cs-H-N-O",
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"volume_molar": 6.324903762485868,
"formula_full": "Cs1 Cr1 H18 N6 Cl4 O8",
"formula_reduced": "CsCrH18N6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
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"spacegroup": 148
},
{
"id": "oqmd-1557843",
"created_at": "2022-09-04T15:55:41.633800Z",
"updated_at": "2022-09-04T15:55:41.633823Z",
"structure_string": "Tb2 Sm2 Dy2 Se4 N2 O2\n1.0\n7.793259 -1.972294 0.000000\n7.793259 1.972294 0.000000\n-1.110518 0.000000 9.627697\nDy N O Se Sm Tb\n2 2 2 4 2 2\ndirect\n0.800629 0.800629 0.322217 Dy\n0.199371 0.199371 0.677783 Dy\n0.900592 0.900592 0.185801 N\n0.099408 0.099408 0.814199 N\n0.535267 0.535267 0.139896 O\n0.464733 0.464733 0.860104 O\n0.212351 0.212351 0.149625 Se\n0.630337 0.630337 0.480533 Se\n0.369663 0.369663 0.519467 Se\n0.787649 0.787649 0.850375 Se\n0.043329 0.043329 0.266927 Sm\n0.956671 0.956671 0.733073 Sm\n0.391997 0.391997 0.054651 Tb\n0.608003 0.608003 0.945349 Tb\n",
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"formula_full": "Tb2 Sm2 Dy2 Se4 N2 O2",
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},
{
"id": "oqmd-93694",
"created_at": "2022-09-04T15:18:11.213806Z",
"updated_at": "2022-09-04T15:18:11.213822Z",
"structure_string": "B4 H20 C4 N2 Cl2 O6\n1.0\n5.312285 -0.030282 -0.036120\n-0.487781 8.374817 0.019234\n-1.072656 -4.182333 7.812425\nB C Cl H N O\n4 4 2 20 2 6\ndirect\n0.177408 0.535035 0.399591 B\n0.116468 0.335281 0.406529 B\n0.883535 0.664719 0.593471 B\n0.822590 0.464965 0.600409 B\n0.916517 0.724916 0.121886 C\n0.660588 0.919649 0.330977 C\n0.339412 0.080351 0.669023 C\n0.083481 0.275084 0.878116 C\n0.623950 0.247858 0.133166 Cl\n0.376048 0.752142 0.866835 Cl\n0.014182 0.715212 0.017445 H\n0.767942 0.608376 0.076542 H\n0.661377 0.884878 0.086158 H\n0.936126 0.003281 0.224812 H\n0.054351 0.730009 0.226043 H\n0.334626 0.188711 0.240843 H\n0.443494 0.468275 0.251674 H\n0.508555 0.805759 0.286603 H\n0.582975 0.048083 0.375585 H\n0.796360 0.920121 0.433759 H\n0.203639 0.079880 0.566241 H\n0.417024 0.951917 0.624415 H\n0.491445 0.194240 0.713398 H\n0.556507 0.531727 0.748326 H\n0.665372 0.811290 0.759157 H\n0.945649 0.269993 0.773959 H\n0.063875 0.996719 0.775188 H\n0.338625 0.115124 0.913843 H\n0.232058 0.391624 0.923458 H\n0.985818 0.284787 0.982554 H\n0.795339 0.892931 0.187008 N\n0.204659 0.107070 0.812994 N\n0.207585 0.175903 0.309541 O\n0.345714 0.570312 0.311658 O\n0.043358 0.677878 0.486776 O\n0.956643 0.322122 0.513225 O\n0.654286 0.429687 0.688340 O\n0.792415 0.824096 0.690459 O\n",
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"formula_full": "B4 H20 C4 N2 Cl2 O6",
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},
{
"id": "oqmd-1558057",
"created_at": "2022-09-04T15:55:41.727246Z",
"updated_at": "2022-09-04T15:55:41.727265Z",
"structure_string": "Nd2 Gd2 Ho2 Se4 N2 O2\n1.0\n7.814260 -1.985755 0.000000\n7.814260 1.985755 0.000000\n-0.801238 0.000000 9.618773\nGd Ho N Nd O Se\n2 2 2 2 2 4\ndirect\n0.389882 0.389882 0.051580 Gd\n0.610118 0.610118 0.948420 Gd\n0.796412 0.796412 0.321774 Ho\n0.203588 0.203588 0.678226 Ho\n0.895646 0.895646 0.182455 N\n0.104354 0.104354 0.817545 N\n0.036923 0.036923 0.273210 Nd\n0.963077 0.963077 0.726790 Nd\n0.531885 0.531885 0.142335 O\n0.468115 0.468115 0.857665 O\n0.209995 0.209995 0.154378 Se\n0.628241 0.628241 0.489742 Se\n0.371759 0.371759 0.510258 Se\n0.790005 0.790005 0.845622 Se\n",
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"formula_full": "Nd2 Gd2 Ho2 Se4 N2 O2",
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},
{
"id": "oqmd-1558036",
"created_at": "2022-09-04T15:55:41.655483Z",
"updated_at": "2022-09-04T15:55:41.655499Z",
"structure_string": "Nd2 Gd4 Se2 S2 N2 O2\n1.0\n7.713294 -1.974544 0.000000\n7.713294 1.974544 0.000000\n-1.473369 0.000000 9.744699\nGd N Nd O S Se\n4 2 2 2 2 2\ndirect\n0.200412 0.200412 0.176368 Gd\n0.953357 0.953357 0.238020 Gd\n0.046643 0.046643 0.761980 Gd\n0.799588 0.799588 0.823632 Gd\n0.098919 0.098919 0.308652 N\n0.901081 0.901081 0.691348 N\n0.614387 0.614387 0.448902 Nd\n0.385613 0.385613 0.551098 Nd\n0.462573 0.462573 0.356597 O\n0.537427 0.537427 0.643403 O\n0.787184 0.787184 0.342413 S\n0.212816 0.212816 0.657587 S\n0.370823 0.370823 0.024801 Se\n0.629177 0.629177 0.975199 Se\n",
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},
{
"id": "oqmd-1558701",
"created_at": "2022-09-04T15:55:41.708321Z",
"updated_at": "2022-09-04T15:55:41.708347Z",
"structure_string": "Sm2 Dy2 Y2 Se4 N2 O2\n1.0\n7.790623 -1.971223 0.000000\n7.790623 1.971223 0.000000\n-1.095905 0.000000 9.616017\nDy N O Se Sm Y\n2 2 2 4 2 2\ndirect\n0.199560 0.199560 0.178018 Dy\n0.800440 0.800440 0.821982 Dy\n0.099475 0.099475 0.314808 N\n0.900525 0.900525 0.685192 N\n0.464278 0.464278 0.360139 O\n0.535722 0.535722 0.639861 O\n0.369844 0.369844 0.019103 Se\n0.787523 0.787523 0.351208 Se\n0.212477 0.212477 0.648792 Se\n0.630156 0.630156 0.980897 Se\n0.956648 0.956648 0.233349 Sm\n0.043352 0.043352 0.766651 Sm\n0.607937 0.607937 0.445139 Y\n0.392063 0.392063 0.554861 Y\n",
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"formula_full": "Sm2 Dy2 Y2 Se4 N2 O2",
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},
{
"id": "oqmd-23689",
"created_at": "2022-09-04T15:18:05.105778Z",
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"structure_string": "Li2 Cu4 B2 P4 H4 O20\n1.0\n0.000000 -4.705827 0.000000\n-7.488655 2.352913 -0.033418\n0.127229 0.000000 -9.585873\nB Cu H Li O P\n2 4 4 2 20 4\ndirect\n0.728180 0.000000 0.250000 B\n0.271821 0.000000 0.749999 B\n0.442695 0.298670 0.230651 Cu\n0.144025 0.701330 0.269350 Cu\n0.855976 0.298670 0.730650 Cu\n0.557304 0.701329 0.769349 Cu\n0.731354 0.155179 0.081138 H\n0.576175 0.844821 0.418862 H\n0.423824 0.155178 0.581138 H\n0.268646 0.844821 0.918862 H\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.200335 0.291702 0.063247 O\n0.345875 0.691895 0.087982 O\n0.862923 0.895747 0.156548 O\n0.599833 0.109647 0.160903 O\n0.767423 0.566624 0.168237 O\n0.200799 0.433376 0.331763 O\n0.490186 0.890353 0.339096 O\n0.967175 0.104253 0.343452 O\n0.653979 0.308105 0.412018 O\n0.908632 0.708298 0.436753 O\n0.091368 0.291703 0.563248 O\n0.346020 0.691896 0.587983 O\n0.032824 0.895746 0.656548 O\n0.509812 0.109647 0.660903 O\n0.799200 0.566624 0.668237 O\n0.232577 0.433376 0.831763 O\n0.400166 0.890353 0.839097 O\n0.137079 0.104254 0.843452 O\n0.654124 0.308104 0.912017 O\n0.799667 0.708298 0.936752 O\n0.682138 0.714189 0.085570 P\n0.967951 0.285811 0.414431 P\n0.032051 0.714190 0.585569 P\n0.317860 0.285810 0.914431 P\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "B-Cu-H-Li-O-P",
"density": 3.625554898720337,
"density_atomic": 0.10656272743838023,
"volume": 337.82919098816194,
"volume_molar": 5.6512637249100965,
"formula_full": "Li2 Cu4 B2 P4 H4 O20",
"formula_reduced": "LiCu2BP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
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"spacegroup": 15
},
{
"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",
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"elements": [
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],
"chemical_system": "N-Nd-O-S-Se-Tb",
"density": 6.766565356857059,
"density_atomic": 0.047294512898297864,
"volume": 296.017426590387,
"volume_molar": 12.733275788144839,
"formula_full": "Tb4 Nd2 Se2 S2 N2 O2",
"formula_reduced": "Tb2NdSeSNO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.230539894938423,
"spacegroup": 12
}
]
}