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{
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{
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{
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"structure_string": "Li2 Te1\n1.0\n4.454852 0.000000 0.000000\n0.000000 4.975472 0.000000\n0.000000 0.000000 5.872770\nLi Te\n2 1\ndirect\n-0.033326 0.000000 0.777329 Li\n-0.033326 0.000000 0.222671 Li\n0.466652 0.000000 0.000000 Te\n",
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{
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"structure_string": "Zn1 H12 C8 O4\n1.0\n4.475144 0.197135 0.074042\n2.421901 4.392747 1.024828\n0.120410 0.272195 11.458610\nZn H C O\n1 12 8 4\ndirect\n0.640688 0.431968 0.177157 Zn\n0.314158 0.421142 0.427365 H\n0.475783 0.061393 0.958008 H\n0.902461 0.310042 0.981359 H\n0.622752 0.133246 0.744546 H\n0.680909 0.454824 0.707498 H\n0.092391 0.394142 0.614601 H\n0.701276 0.247789 0.521516 H\n0.026783 0.544006 0.825412 H\n0.253964 0.740630 0.829785 H\n0.449737 0.889354 0.496415 H\n0.765651 0.645095 0.410546 H\n0.038927 0.768476 0.593186 H\n0.339931 0.402150 0.058666 C\n0.496780 0.271478 0.950124 C\n0.290484 0.509792 0.830186 C\n0.478711 0.392776 0.722423 C\n0.442773 0.464302 0.495108 C\n0.496826 0.738906 0.434610 C\n0.254490 0.932506 0.320000 C\n0.238082 0.516538 0.605800 C\n0.023129 0.495744 0.066307 O\n0.974617 0.191730 0.323450 O\n0.321341 0.837699 0.223923 O\n0.859242 0.163016 0.952533 O\n",
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{
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"structure_string": "Ca1 N1\n1.0\n3.909280 0.000000 0.000000\n-1.954640 3.385536 -0.000000\n-0.000000 -0.000000 3.759307\nCa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666668 0.000000 N\n",
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{
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"structure_string": "Cd1 H20 C12 O4\n1.0\n3.895679 -0.029548 -0.468594\n-0.485041 4.629219 -0.501600\n-0.096905 -0.371969 17.442470\nCd H C O\n1 20 12 4\ndirect\n0.234795 0.276480 0.141151 Cd\n0.066053 0.731214 0.457523 H\n0.046023 0.124211 0.363051 H\n0.779170 0.640235 0.997571 H\n0.067975 0.958685 0.870678 H\n0.942168 0.526485 0.787963 H\n0.620185 0.403872 0.643096 H\n0.222360 0.464091 0.675578 H\n0.325065 0.258955 0.501067 H\n0.927772 0.331377 0.532016 H\n0.687082 0.134350 0.031778 H\n0.640833 0.185166 0.388153 H\n0.398207 0.346469 0.889868 H\n0.176820 0.058234 0.977571 H\n0.679603 0.008278 0.727542 H\n0.289199 0.075985 0.762751 H\n0.382364 0.883842 0.591407 H\n-0.017349 0.948560 0.621945 H\n0.835091 0.634886 0.295167 H\n0.245992 0.694042 0.370279 H\n0.670500 0.823588 0.481881 H\n0.031993 0.909925 0.928664 C\n0.817353 0.681150 0.938624 C\n0.624463 0.470474 0.875137 C\n0.709212 0.410087 0.802997 C\n0.513913 0.181313 0.740853 C\n0.394546 0.295458 0.664233 C\n0.815063 0.015616 0.381845 C\n0.096799 0.158432 0.523024 C\n0.907043 0.913462 0.461286 C\n0.646209 0.773924 0.315946 C\n0.494048 0.903049 0.244108 C\n0.210251 0.054255 0.600871 C\n0.394584 0.577688 0.341877 O\n0.251753 0.758178 0.194031 O\n0.614829 0.159009 0.237800 O\n0.714682 0.270226 0.080013 O\n",
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"structure_string": "Na4 Cl4 O12\n1.0\n7.406877 -0.497636 0.582470\n-0.520159 6.989922 -0.609020\n0.549031 -0.546771 7.681305\nNa Cl O\n4 4 12\ndirect\n0.589971 0.508886 0.090099 Na\n0.573585 0.890168 0.465430 Na\n0.088644 0.407661 0.590188 Na\n0.955563 0.901669 0.116553 Na\n0.962170 0.539452 0.923648 Cl\n0.433918 0.494042 0.436468 Cl\n0.926251 0.053570 0.468344 Cl\n0.605403 0.894473 0.121462 Cl\n0.309582 0.823708 0.852528 O\n0.198378 0.753761 0.223755 O\n0.785756 0.625979 0.630582 O\n0.316487 0.906506 0.720240 O\n0.712504 0.768602 0.710901 O\n-0.082040 0.424187 0.309376 O\n0.153786 0.200478 0.025583 O\n0.653056 0.175208 0.798551 O\n0.554384 0.300278 0.787363 O\n0.297498 0.233316 0.095590 O\n0.183645 0.763420 0.387871 O\n0.781460 0.334627 0.245473 O\n",
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"created_at": "2022-09-04T14:36:00.694721Z",
"updated_at": "2022-09-04T14:36:00.694750Z",
"structure_string": "V2 H20 S2 O20\n1.0\n6.542802 -0.798307 0.201861\n-1.678327 11.081415 -1.358854\n0.129877 -0.628234 6.612697\nV H S O\n2 20 2 20\ndirect\n0.399369 0.750093 0.575498 V\n0.091262 0.241927 0.053651 V\n0.630579 0.211809 0.105224 H\n-0.193988 0.749315 0.506910 H\n0.698558 0.641169 0.632743 H\n0.145401 0.405387 0.684676 H\n0.170255 0.473122 0.677701 H\n0.551138 0.599760 -0.003005 H\n0.620483 0.604904 0.084971 H\n0.265131 0.139232 0.610058 H\n0.794197 0.165299 0.662234 H\n0.302144 0.445649 0.245913 H\n0.794775 0.877462 0.205889 H\n0.331898 -0.003065 -0.051046 H\n0.650851 -0.064375 -0.003174 H\n0.233919 -0.048501 0.485449 H\n0.647258 -0.010930 0.495628 H\n0.084691 0.005774 0.381819 H\n0.844424 0.146842 0.422096 H\n0.303096 0.759468 0.922907 H\n0.796101 0.848544 0.885325 H\n0.340204 -0.024152 0.173624 H\n0.057876 0.602163 0.159718 S\n0.709327 0.377262 0.500788 S\n0.655278 0.473823 0.658943 O\n0.390483 -0.048718 0.029879 O\n0.789600 0.916665 0.004082 O\n-0.111109 0.552076 0.298689 O\n0.232321 0.025332 0.420707 O\n0.729836 0.126416 0.525605 O\n0.294334 0.206447 0.744474 O\n0.867226 0.274105 0.939414 O\n0.079176 0.733317 0.153555 O\n0.032534 0.196159 0.270862 O\n0.217032 0.128442 0.897985 O\n0.698346 0.166485 -0.014597 O\n0.236768 0.840846 0.593170 O\n0.606103 0.891304 0.446568 O\n0.347472 0.696214 0.814146 O\n0.274825 0.388503 0.109388 O\n0.319003 0.625588 0.379428 O\n0.553662 0.313129 0.338542 O\n0.808612 0.871325 0.359895 O\n-0.290454 0.728394 0.622683 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"V",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-V",
"density": 1.8072832851752523,
"density_atomic": 0.09461111510088274,
"volume": 465.06163628959774,
"volume_molar": 6.365151445027005,
"formula_full": "V2 H20 S2 O20",
"formula_reduced": "VH10SO10",
"formula_anonymous": "ABC10D10",
"energy_above_hull": 3.1941072363636365,
"spacegroup": 1
}
]
}