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{
"id": "jvasp-103814",
"created_at": "2022-09-04T14:36:52.971144Z",
"updated_at": "2022-09-04T14:36:52.971175Z",
"structure_string": "H6 C4 S2 N2 O2\n1.0\n4.167958 0.067750 0.135451\n1.943747 6.206531 0.178332\n-0.101585 -0.242082 6.816741\nH C S N O\n6 4 2 2 2\ndirect\n0.895900 0.967169 0.157218 H\n0.895902 0.467169 0.657214 H\n0.657599 0.869176 0.332894 H\n0.657601 0.369179 0.832893 H\n0.171987 0.777864 0.537813 H\n0.171994 0.277865 0.037810 H\n0.915717 0.852149 0.276744 C\n0.915719 0.352151 0.776743 C\n0.080203 0.124435 0.699983 C\n0.080203 0.624434 0.199982 C\n0.364186 0.933689 0.817170 S\n0.364186 0.433688 0.317168 S\n0.138099 0.890562 0.427996 N\n0.138102 0.390566 0.927992 N\n0.960141 0.098782 0.523448 O\n0.960141 0.598783 0.023447 O\n",
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{
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"updated_at": "2022-09-04T14:35:48.193414Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
"nsites": 16,
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],
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"density": 4.016672103646434,
"density_atomic": 0.0707612040779383,
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"volume_molar": 8.510511993785538,
"formula_full": "H6 Au2 C4 N2 Cl2",
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{
"id": "jvasp-11046",
"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
"nsites": 16,
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"density_atomic": 0.0672266521893736,
"volume": 238.0008445895673,
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"formula_full": "Sr4 Mn2 Cu2 S2 O6",
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{
"id": "jvasp-101372",
"created_at": "2022-09-04T14:36:31.669246Z",
"updated_at": "2022-09-04T14:36:31.669271Z",
"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n6.511818 0.000000 -0.815699\n0.000000 6.926431 0.000000\n-0.012108 0.000000 16.615293\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.177675 0.198958 0.940092 Rb\n0.677676 0.301042 0.440092 Rb\n0.822325 0.801042 0.059908 Rb\n0.322325 0.698958 0.559907 Rb\n0.876647 0.653257 0.740402 Er\n0.623353 0.153257 0.759598 Er\n0.123353 0.346743 0.259598 Er\n0.376647 0.846743 0.240402 Er\n0.923590 0.841232 0.297518 Se\n0.423589 0.658768 0.797518 Se\n0.576411 0.341232 0.202482 Se\n0.076410 0.158768 0.702482 Se\n0.674362 0.135681 0.918766 Cl\n0.493494 0.162211 0.604020 Cl\n0.993494 0.337789 0.104020 Cl\n0.006506 0.662211 0.895979 Cl\n0.325638 0.864319 0.081234 Cl\n0.825638 0.635681 0.581233 Cl\n0.506506 0.837789 0.395979 Cl\n0.174362 0.364319 0.418766 Cl\n0.423674 0.169768 0.243251 O\n0.716838 0.851633 0.225295 O\n0.919713 0.975948 0.732208 O\n0.419713 0.524051 0.232208 O\n0.923674 0.330232 0.743251 O\n0.576326 0.830232 0.756749 O\n0.080287 0.024051 0.267792 O\n0.216837 0.648367 0.725295 O\n0.076326 0.669768 0.256749 O\n0.580287 0.475949 0.767792 O\n0.283162 0.148367 0.774705 O\n0.783163 0.351633 0.274705 O\n",
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"formula_full": "Rb4 Er4 Se4 Cl8 O12",
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{
"id": "jvasp-112101",
"created_at": "2022-09-04T14:38:42.906415Z",
"updated_at": "2022-09-04T14:38:42.906443Z",
"structure_string": "H2 C6 S2 N2 O4\n1.0\n4.867048 0.057081 0.555808\n1.946292 6.117018 1.367133\n0.001782 -0.095634 6.470801\nH C S N O\n2 6 2 2 4\ndirect\n0.211814 0.178614 0.605224 H\n0.711817 0.678614 0.105223 H\n0.669337 0.244415 0.721220 C\n0.410226 0.214016 0.860210 C\n0.169340 0.744415 0.221220 C\n0.910230 0.714015 0.360210 C\n0.393096 0.785255 0.337375 C\n0.893093 0.285255 0.837376 C\n0.699982 0.245104 0.468540 S\n0.199985 0.745105 0.968539 S\n0.174996 0.218343 0.753877 N\n0.674999 0.718344 0.253876 N\n0.322030 0.880616 0.489800 O\n0.822027 0.380617 0.989800 O\n0.409934 0.179855 0.053156 O\n0.909938 0.679853 0.553154 O\n",
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"formula_full": "H2 C6 S2 N2 O4",
"formula_reduced": "HC3SNO2",
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"spacegroup": 1
},
{
"id": "jvasp-112090",
"created_at": "2022-09-04T14:38:42.577814Z",
"updated_at": "2022-09-04T14:38:42.577834Z",
"structure_string": "H6 C4 S2 N2 O2\n1.0\n5.422659 0.066672 0.726099\n2.409676 5.130241 1.555098\n0.039060 -0.116035 6.093504\nH C S N O\n6 4 2 2 2\ndirect\n0.937974 0.076248 0.889239 H\n0.437975 0.576252 0.389240 H\n0.659307 0.086445 0.750090 H\n0.159310 0.586443 0.250093 H\n0.163659 0.125835 0.533990 H\n0.663662 0.625834 0.033993 H\n0.808798 0.164801 0.740450 C\n0.308800 0.664801 0.240451 C\n0.939672 0.012952 0.384448 C\n0.439674 0.512951 0.884449 C\n0.668473 0.966544 0.360588 S\n0.168474 0.466545 0.860588 S\n0.976577 0.123316 0.539673 N\n0.476579 0.623315 0.039675 N\n0.161735 0.946221 0.236475 O\n0.661737 0.446219 0.736477 O\n",
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{
"id": "jvasp-9491",
"created_at": "2022-09-04T14:38:29.996359Z",
"updated_at": "2022-09-04T14:38:29.996385Z",
"structure_string": "Sr4 Fe2 Cu2 S2 O6\n1.0\n3.884791 0.000000 -0.000000\n0.000000 3.884791 0.000000\n-0.000000 0.000000 15.769109\nSr Fe Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184768 Sr\n0.000000 0.500000 0.815232 Sr\n0.500000 0.000000 0.412203 Sr\n0.000000 0.500000 0.587797 Sr\n0.000000 0.500000 0.307765 Fe\n0.500000 0.000000 0.692235 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092180 S\n0.500000 0.000000 0.907820 S\n0.500000 0.500000 0.289341 O\n0.000000 0.000000 0.289341 O\n0.000000 0.000000 0.710659 O\n0.500000 0.500000 0.710659 O\n0.000000 0.500000 0.430898 O\n0.500000 0.000000 0.569102 O\n",
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{
"id": "jvasp-86206",
"created_at": "2022-09-04T14:35:54.987785Z",
"updated_at": "2022-09-04T14:35:54.987810Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.030959 0.000000 -0.233969\n0.000000 6.188351 0.000000\n0.009198 0.000000 9.061895\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718098 0.560570 0.126506 H\n0.363801 0.707011 0.049794 H\n0.280992 0.352451 0.873413 H\n0.281903 0.060570 0.873493 H\n0.636200 0.207011 0.950205 H\n0.719008 0.852451 0.126586 H\n0.139026 0.706879 0.584781 Au\n0.860975 0.206879 0.415219 Au\n0.677050 0.206871 0.606073 C\n0.322951 0.706870 0.393927 C\n0.434568 0.206707 0.863198 C\n0.565433 0.706707 0.136801 C\n0.430085 0.706815 0.277345 N\n0.569916 0.206815 0.722654 N\n0.079070 0.206788 0.187080 Cl\n0.920930 0.706788 0.812919 Cl\n",
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"formula_full": "H6 Au2 C4 N2 Cl2",
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{
"id": "jvasp-104904",
"created_at": "2022-09-04T14:36:48.537532Z",
"updated_at": "2022-09-04T14:36:48.537558Z",
"structure_string": "Zn1 Cu2 Sn1 Se3 S1\n1.0\n5.184476 0.004860 -2.307184\n-1.049629 5.082820 -2.314085\n0.016313 0.000896 6.939852\nZn Cu Sn Se S\n1 2 1 3 1\ndirect\n0.254174 0.736833 0.495417 Zn\n0.022713 0.018106 0.014869 Cu\n0.725805 0.253920 0.486240 Cu\n0.496853 0.494162 0.001824 Sn\n0.890642 0.898108 0.263086 Se\n0.097162 0.627325 0.739618 Se\n0.642012 0.105510 0.740042 Se\n0.370642 0.366038 0.258911 S\n",
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{
"id": "jvasp-119290",
"created_at": "2022-09-04T14:38:48.790093Z",
"updated_at": "2022-09-04T14:38:48.790132Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.871816 -0.000000 0.000000\n0.000000 3.871816 0.000000\n-0.000000 -0.000000 15.805256\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n-0.000000 0.500000 0.184118 Sr\n0.500000 0.000000 0.815882 Sr\n-0.000000 0.500000 0.413685 Sr\n0.500000 0.000000 0.586316 Sr\n0.500000 0.000000 0.305826 Mn\n-0.000000 0.500000 0.694175 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.092106 S\n-0.000000 0.500000 0.907895 S\n0.000000 0.000000 0.288499 O\n0.500000 0.500000 0.288499 O\n0.500000 0.500000 0.711501 O\n0.000000 0.000000 0.711501 O\n0.500000 0.000000 0.430423 O\n-0.000000 0.500000 0.569577 O\n",
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{
"id": "jvasp-101854",
"created_at": "2022-09-04T14:36:40.363133Z",
"updated_at": "2022-09-04T14:36:40.363151Z",
"structure_string": "H2 C6 S4 N2 O2\n1.0\n4.127794 -0.002097 0.356320\n0.113596 4.425245 0.046546\n-0.027881 -0.066929 12.106913\nH C S N O\n2 6 4 2 2\ndirect\n0.921696 0.730591 0.361114 H\n0.421681 0.730600 0.861114 H\n0.857660 0.688396 0.197195 C\n0.357649 0.688405 0.697195 C\n0.389645 0.165489 0.806716 C\n0.889657 0.165480 0.306717 C\n0.734356 0.372850 0.225102 C\n0.234346 0.372859 0.725101 C\n0.464072 0.296460 0.930161 S\n0.964076 0.296451 0.430162 S\n0.916792 0.793562 0.067931 S\n0.416790 0.793569 0.567931 S\n0.895441 0.860450 0.289915 N\n0.395423 0.860459 0.789915 N\n0.482864 0.293576 0.188113 O\n0.982852 0.293583 0.688111 O\n",
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{
"id": "jvasp-85550",
"created_at": "2022-09-04T14:36:18.090749Z",
"updated_at": "2022-09-04T14:36:18.090769Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
"nsites": 16,
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],
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"formula_full": "Rb2 Cd2 H4 I6 O2",
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]
}