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{
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{
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{
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"created_at": "2022-09-04T14:39:58.974030Z",
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"formula_full": "Zn2 Hg4 H28 C8 N12 O26",
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{
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{
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"structure_string": "Zn2 H20 C4 S6 N12 O8\n1.0\n6.612487 0.000000 0.000000\n-1.315977 7.187070 0.000000\n-0.770572 -0.488736 12.448316\nZn H C S N O\n2 20 4 6 12 8\ndirect\n0.157698 0.291227 0.725617 Zn\n0.842302 0.708773 0.274383 Zn\n0.404980 0.098042 0.852072 H\n0.595020 0.901958 0.147928 H\n0.504549 0.326075 0.853360 H\n0.495451 0.673925 0.146640 H\n0.384172 0.242805 0.024566 H\n0.615828 0.757195 0.975434 H\n0.131711 0.302367 0.127246 H\n0.868289 0.697633 0.872754 H\n0.871547 0.260306 0.076277 H\n0.128453 0.739694 0.923723 H\n0.404571 0.085425 0.625383 H\n0.595429 0.914575 0.374617 H\n0.517485 0.309976 0.633857 H\n0.482515 0.690024 0.366143 H\n0.412171 0.220671 0.447665 H\n0.587829 0.779329 0.552335 H\n0.188078 0.291621 0.321447 H\n0.811922 0.708379 0.678553 H\n0.934910 0.301835 0.348576 H\n0.065090 0.698165 0.651424 H\n0.085012 0.249546 0.964845 C\n0.914988 0.750454 0.035155 C\n0.118739 0.254463 0.478083 C\n0.881261 0.745537 0.521917 C\n0.912041 0.215353 0.855464 S\n0.087959 0.784647 0.144536 S\n0.933833 0.249061 0.568108 S\n0.066167 0.750939 0.431892 S\n0.444999 0.710475 0.765983 S\n0.555001 0.289525 0.234017 S\n0.370804 0.230235 0.857213 N\n0.629196 0.769765 0.142787 N\n0.290034 0.257866 0.956782 N\n0.709966 0.742134 0.043218 N\n0.381402 0.219890 0.614693 N\n0.618598 0.780110 0.385307 N\n0.317763 0.245691 0.507473 N\n0.682237 0.754309 0.492527 N\n0.024160 0.268613 0.063708 N\n0.975840 0.731387 0.936292 N\n0.072475 0.265972 0.373524 N\n0.927525 0.734028 0.626476 N\n0.245575 0.576838 0.736549 O\n0.754425 0.423162 0.263451 O\n0.477468 0.847726 0.680259 O\n0.522532 0.152274 0.319741 O\n0.426126 0.804791 0.871672 O\n0.573874 0.195209 0.128328 O\n0.617885 0.603482 0.774373 O\n0.382115 0.396518 0.225627 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"N",
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],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.9296793098872127,
"density_atomic": 0.0878974008968412,
"volume": 591.5988353401783,
"volume_molar": 6.8513297305204155,
"formula_full": "Zn2 H20 C4 S6 N12 O8",
"formula_reduced": "ZnH10C2S3(N3O2)2",
"formula_anonymous": "AB2C3D4E6F10",
"energy": -305.59454709,
"energy_per_atom": -5.876818213269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.76654709,
"band_gap": 3.8465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2578324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.338000Z",
"spacegroup": 2
},
{
"id": "mp-734836",
"created_at": "2022-09-04T14:45:15.330037Z",
"structure_string": "Zn2 H24 C12 S4 N20 O4\n1.0\n2.378412 9.735393 0.000000\n-2.378412 9.735393 0.000000\n0.000000 7.317061 17.249116\nZn H C S N O\n2 24 12 4 20 4\ndirect\n0.666647 0.333353 0.750000 Zn\n0.333353 0.666647 0.250000 Zn\n0.395109 0.843301 0.041242 H\n0.156699 0.604891 0.458758 H\n0.604891 0.156699 0.958758 H\n0.843301 0.395109 0.541242 H\n0.501779 0.584855 0.035251 H\n0.415145 0.498221 0.464749 H\n0.498221 0.415145 0.964749 H\n0.584855 0.501779 0.535251 H\n0.119138 0.241682 0.951570 H\n0.758318 0.880862 0.548430 H\n0.880862 0.758318 0.048430 H\n0.241682 0.119138 0.451570 H\n0.012127 0.295227 0.874890 H\n0.704773 0.987873 0.625110 H\n0.987873 0.704773 0.125110 H\n0.295227 0.012127 0.374890 H\n0.879075 0.475617 0.737234 H\n0.524383 0.120925 0.762766 H\n0.120925 0.524383 0.262766 H\n0.475617 0.879075 0.237234 H\n0.766770 0.701659 0.761000 H\n0.298341 0.233230 0.739000 H\n0.233230 0.298341 0.239000 H\n0.701659 0.766770 0.261000 H\n0.099301 0.981135 0.863560 C\n0.018865 0.900699 0.636440 C\n0.900699 0.018865 0.136440 C\n0.981135 0.099301 0.363560 C\n0.267758 0.919468 0.949155 C\n0.080532 0.732242 0.550845 C\n0.732242 0.080532 0.050845 C\n0.919468 0.267758 0.449155 C\n0.138136 0.599041 0.852688 C\n0.400959 0.861864 0.647312 C\n0.861864 0.400959 0.147312 C\n0.599041 0.138136 0.352688 C\n0.854384 0.753533 0.902046 S\n0.246467 0.145616 0.597954 S\n0.145616 0.246467 0.097954 S\n0.753533 0.854384 0.402046 S\n0.348415 0.482048 0.816670 N\n0.517952 0.651585 0.683330 N\n0.651585 0.517952 0.183330 N\n0.482048 0.348415 0.316670 N\n0.945775 0.119916 0.816323 N\n0.880084 0.054225 0.683677 N\n0.054225 0.880084 0.183677 N\n0.119916 0.945775 0.316323 N\n0.270121 0.818338 0.916064 N\n0.181662 0.729879 0.583936 N\n0.729879 0.181662 0.083936 N\n0.818338 0.270121 0.416064 N\n0.425077 0.754129 0.009282 N\n0.245871 0.574923 0.490718 N\n0.574923 0.245871 0.990718 N\n0.754129 0.425077 0.509282 N\n0.118444 0.172154 0.924020 N\n0.827846 0.881556 0.575980 N\n0.881556 0.827846 0.075980 N\n0.172154 0.118444 0.424020 N\n0.917952 0.493993 0.769948 O\n0.506007 0.082048 0.730052 O\n0.082048 0.506007 0.230052 O\n0.493993 0.917952 0.269948 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
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"C",
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"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.6038497872724484,
"density_atomic": 0.08262405812850844,
"volume": 798.7988183459545,
"volume_molar": 7.288604428789406,
"formula_full": "Zn2 H24 C12 S4 N20 O4",
"formula_reduced": "ZnH12C6S2(N5O)2",
"formula_anonymous": "AB2C2D6E10F12",
"energy": -426.31315971,
"energy_per_atom": -6.459290298636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.33315971,
"band_gap": 3.6257,
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"is_magnetic": false,
"total_magnetization": 0.0064191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.276000Z",
"spacegroup": 15
}
]
}