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{
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"created_at": "2022-09-04T14:44:20.715598Z",
"structure_string": "Te1 H6 O6\n1.0\n5.454823 0.000000 0.000000\n-0.111410 5.528664 0.000000\n-2.547290 -2.577855 4.433889\nTe H O\n1 6 6\ndirect\n0.992296 0.995778 0.999375 Te\n0.399286 0.223214 0.006233 H\n0.812213 0.781405 0.457682 H\n0.766430 0.380682 0.973674 H\n0.581583 0.750525 0.973629 H\n0.164890 0.172874 0.534664 H\n0.212621 0.599836 0.992481 H\n0.195356 0.230883 0.928741 O\n0.728854 0.757872 0.570263 O\n0.730426 0.232459 0.016229 O\n0.787199 0.758695 0.063682 O\n0.243628 0.223702 0.432022 O\n0.257504 0.764361 0.976512 O\n",
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{
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{
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"structure_string": "B4 P4 I12 Br12\n1.0\n7.964903 0.000000 0.000000\n0.000000 11.999793 0.000000\n0.000000 0.000000 13.639436\nB P I Br\n4 4 12 12\ndirect\n0.249864 0.750000 0.105614 B\n0.749864 0.250000 0.394386 B\n0.750136 0.250000 0.894386 B\n0.250136 0.750000 0.605614 B\n0.500853 0.750000 0.140353 P\n0.000853 0.250000 0.359647 P\n0.499147 0.250000 0.859647 P\n0.999147 0.750000 0.640353 P\n0.177902 0.250000 0.505116 I\n0.322098 0.250000 0.005116 I\n0.080088 0.412976 0.263683 I\n0.419912 0.087024 0.763683 I\n0.580088 0.912976 0.236317 I\n0.419912 0.412976 0.763683 I\n0.822098 0.750000 0.494884 I\n0.919912 0.912976 0.736317 I\n0.580088 0.587024 0.236317 I\n0.677902 0.750000 0.994884 I\n0.080088 0.087024 0.263683 I\n0.919912 0.587024 0.736317 I\n0.282787 0.610235 0.529100 Br\n0.717213 0.110235 0.470900 Br\n0.634454 0.250000 0.264437 Br\n0.782787 0.110235 0.970900 Br\n0.365546 0.750000 0.735563 Br\n0.217213 0.889765 0.029100 Br\n0.782787 0.389765 0.970900 Br\n0.282787 0.889765 0.529100 Br\n0.865546 0.250000 0.764437 Br\n0.134454 0.750000 0.235563 Br\n0.717213 0.389765 0.470900 Br\n0.217213 0.610235 0.029100 Br\n",
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{
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H\n0.175998 0.079947 0.132049 H\n0.508005 0.272718 0.933694 H\n0.991995 0.772718 0.066306 H\n0.491995 0.727282 0.066306 H\n0.008005 0.227282 0.933694 H\n0.578759 0.360217 0.978511 H\n0.921241 0.860217 0.021489 H\n0.421241 0.639783 0.021489 H\n0.078759 0.139783 0.978511 H\n0.420486 0.412402 0.935187 H\n0.079514 0.912402 0.064813 H\n0.579514 0.587598 0.064813 H\n0.920486 0.087598 0.935187 H\n0.377111 0.334239 0.005862 H\n0.122889 0.834239 0.994138 H\n0.622889 0.665761 0.994138 H\n0.877111 0.165761 0.005862 H\n0.446022 0.424199 0.050876 H\n0.053978 0.924199 0.949124 H\n0.553978 0.575801 0.949124 H\n0.946022 0.075801 0.050876 H\n0.891785 0.245862 0.632190 C\n0.608215 0.745862 0.367810 C\n0.108215 0.754138 0.367810 C\n0.391785 0.254138 0.632190 C\n0.902488 0.175937 0.705694 C\n0.597512 0.675937 0.294306 C\n0.097512 0.824063 0.294306 C\n0.402488 0.324063 0.705694 C\n0.004494 0.145793 0.523041 C\n0.495506 0.645793 0.476959 C\n0.995506 0.854207 0.476959 C\n0.504494 0.354207 0.523041 C\n0.074399 0.139751 0.458103 C\n0.425601 0.639751 0.541897 C\n0.925601 0.860249 0.541897 C\n0.574399 0.360249 0.458103 C\n0.088464 0.291113 0.633683 C\n0.411536 0.791113 0.366317 C\n0.911536 0.708887 0.366317 C\n0.588464 0.208887 0.633683 C\n0.084143 0.379935 0.682672 C\n0.415857 0.879935 0.317328 C\n0.915857 0.620065 0.317328 C\n0.584143 0.120065 0.682672 C\n0.958860 0.337204 0.481667 C\n0.541140 0.837204 0.518333 C\n0.041140 0.662796 0.518333 C\n0.458860 0.162796 0.481667 C\n0.874698 0.318948 0.416649 C\n0.625302 0.818948 0.583351 C\n0.125302 0.681052 0.583351 C\n0.374698 0.181052 0.416649 C\n0.469314 0.175445 0.106950 C\n0.030686 0.675445 0.893050 C\n0.530686 0.824555 0.893050 C\n0.969314 0.324555 0.106950 C\n0.493286 0.103533 0.177183 C\n0.006714 0.603533 0.822817 C\n0.506714 0.896467 0.822817 C\n0.993286 0.396467 0.177183 C\n0.655007 0.184651 0.050522 C\n0.844993 0.684651 0.949478 C\n0.344993 0.815349 0.949478 C\n0.155007 0.315349 0.050522 C\n0.632631 0.120080 0.973291 C\n0.867369 0.620080 0.026709 C\n0.367369 0.879920 0.026709 C\n0.132631 0.379920 0.973291 C\n0.595292 0.311878 0.181118 C\n0.904708 0.811878 0.818882 C\n0.404708 0.688122 0.818882 C\n0.095292 0.188122 0.181118 C\n0.680372 0.369446 0.184266 C\n0.819628 0.869446 0.815734 C\n0.319628 0.630554 0.815734 C\n0.180372 0.130554 0.184266 C\n0.520360 0.318639 0.990085 C\n0.979640 0.818639 0.009915 C\n0.479640 0.681361 0.009915 C\n0.020360 0.181361 0.990085 C\n0.436247 0.375359 0.997066 C\n0.063753 0.875359 0.002934 C\n0.563753 0.624641 0.002934 C\n0.936247 0.124641 0.997066 C\n0.882814 0.373302 0.862805 O\n0.617186 0.873302 0.137195 O\n0.117186 0.626698 0.137195 O\n0.382814 0.126698 0.862805 O\n0.756059 0.385627 0.971743 O\n0.743941 0.885627 0.028257 O\n0.243941 0.614373 0.028257 O\n0.256059 0.114373 0.971743 O\n0.716485 0.309791 0.813420 O\n0.783515 0.809791 0.186580 O\n0.283515 0.690209 0.186580 O\n0.216485 0.190209 0.813420 O\n0.743183 0.498220 0.823522 O\n0.756817 0.998220 0.176478 O\n0.256817 0.501780 0.176478 O\n0.243183 0.001780 0.823522 O\n0.561840 0.497151 0.758607 O\n0.938160 0.997151 0.241393 O\n0.438160 0.502849 0.241393 O\n0.061840 0.002849 0.758607 O\n0.652045 0.649202 0.772699 O\n0.847955 0.149202 0.227301 O\n0.347955 0.350798 0.227301 O\n0.152044 0.850798 0.772699 O\n0.682779 0.528788 0.643453 O\n0.817221 0.028788 0.356547 O\n0.317221 0.471212 0.356547 O\n0.182779 0.971212 0.643453 O\n0.863508 0.493032 0.615661 O\n0.636492 0.993032 0.384339 O\n0.136492 0.506968 0.384339 O\n0.363508 0.006968 0.615661 O\n0.747386 0.555268 0.481986 O\n0.752614 0.055268 0.518014 O\n0.252614 0.444732 0.518014 O\n0.247386 0.944732 0.481986 O\n0.810353 0.663605 0.614494 O\n0.689647 0.163605 0.385506 O\n0.189647 0.336395 0.385506 O\n0.310353 0.836395 0.614494 O\n",
"nsites": 284,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-O-P",
"density": 1.195627477019691,
"density_atomic": 0.08374856278293026,
"volume": 3391.1029701620773,
"volume_molar": 7.190739231679617,
"formula_full": "Cr12 P8 H160 C64 O40",
"formula_reduced": "Cr3P2H40(C8O5)2",
"formula_anonymous": "A2B3C10D16E40",
"energy": -1623.86674379,
"energy_per_atom": -5.717840647147888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1572.39874379,
"band_gap": 1.9923,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.366000Z",
"spacegroup": 14
}
]
}