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{
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},
{
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{
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"updated_at": "2021-11-28T01:34:56.947000Z",
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},
{
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},
{
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{
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{
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{
"id": "mp-554187",
"created_at": "2022-09-04T14:40:54.202281Z",
"structure_string": "Sn2 H42 C14 S8 N2 O12 F4\n1.0\n7.823239 0.000000 0.000000\n-3.315463 9.705434 0.000000\n-3.054547 -2.838198 13.344106\nSn H C S N O F\n2 42 14 8 2 12 4\ndirect\n0.623123 0.253909 0.783198 Sn\n0.376877 0.746091 0.216802 Sn\n0.761357 0.648236 0.010125 H\n0.836105 0.375894 0.506957 H\n0.257074 0.228317 0.726891 H\n0.355113 0.250955 0.622404 H\n0.558000 0.453594 0.115644 H\n0.238643 0.351764 0.989875 H\n0.836803 0.810817 0.966707 H\n0.993054 0.554006 0.371744 H\n0.708868 0.353901 0.147986 H\n0.282613 0.978704 0.215668 H\n0.163197 0.189183 0.033293 H\n0.998668 0.397068 0.814707 H\n0.328967 0.876106 0.571334 H\n0.742926 0.771683 0.273109 H\n0.516056 0.696742 0.826959 H\n0.522555 0.026934 0.214563 H\n0.939918 0.648222 0.471591 H\n0.881239 0.081645 0.451280 H\n0.442000 0.546406 0.884356 H\n0.118761 0.918355 0.548720 H\n0.291132 0.646099 0.852014 H\n0.644887 0.749045 0.377596 H\n0.681980 0.977928 0.488417 H\n0.339135 0.935902 0.101490 H\n0.483944 0.303258 0.173041 H\n0.001332 0.602932 0.185293 H\n0.717387 0.021296 0.784332 H\n0.150810 0.183188 0.903054 H\n0.597185 0.600212 0.281779 H\n0.006946 0.445994 0.628256 H\n0.926155 0.450040 0.921016 H\n0.318020 0.022072 0.511583 H\n0.660865 0.064098 0.898510 H\n0.878548 0.519000 0.810681 H\n0.060082 0.351778 0.528409 H\n0.849190 0.816812 0.096946 H\n0.477445 0.973066 0.785437 H\n0.163895 0.624106 0.493043 H\n0.402815 0.399788 0.718221 H\n0.073845 0.549960 0.078984 H\n0.121452 0.481000 0.189319 H\n0.671033 0.123894 0.428666 H\n0.378758 0.286944 0.702843 C\n0.435956 0.650570 0.877772 C\n0.760541 0.083031 0.478827 C\n0.110763 0.573926 0.161032 C\n0.229286 0.241610 0.979653 C\n0.889237 0.426074 0.838968 C\n0.618306 0.053643 0.816936 C\n0.621242 0.713056 0.297157 C\n0.770714 0.758390 0.020347 C\n0.051761 0.639495 0.438406 C\n0.564044 0.349430 0.122228 C\n0.948239 0.360505 0.561594 C\n0.239459 0.916969 0.521173 C\n0.381694 0.946357 0.183064 C\n0.462001 0.236588 0.000349 S\n0.537999 0.763412 0.999651 S\n0.320004 0.288436 0.363027 S\n0.972256 0.182759 0.221960 S\n0.679996 0.711564 0.636973 S\n0.849777 0.197923 0.599998 S\n0.027744 0.817241 0.778040 S\n0.150223 0.802077 0.400002 S\n0.805130 0.761866 0.750766 N\n0.194870 0.238134 0.249234 N\n0.328155 0.796170 0.372044 O\n0.100459 0.846018 0.885207 O\n0.241964 0.211563 0.432610 O\n0.899541 0.153982 0.114793 O\n0.511929 0.315040 0.363599 O\n0.671845 0.203830 0.627956 O\n0.488071 0.684960 0.636401 O\n0.891966 0.254133 0.284323 O\n0.447299 0.673435 0.068799 O\n0.108034 0.745867 0.715677 O\n0.758036 0.788437 0.567390 O\n0.552701 0.326565 0.931201 O\n0.687038 0.555832 0.605128 F\n0.918197 0.024862 0.248428 F\n0.081803 0.975138 0.751572 F\n0.312962 0.444168 0.394872 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Sn",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S-Sn",
"density": 1.6396145498416457,
"density_atomic": 0.08290643564750629,
"volume": 1013.1903433545646,
"volume_molar": 7.263779600421331,
"formula_full": "Sn2 H42 C14 S8 N2 O12 F4",
"formula_reduced": "SnH21C7S4N(O3F)2",
"formula_anonymous": "ABC2D4E6F7G21",
"energy": -444.36944701,
"energy_per_atom": -5.2901124644047615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.5554470100001,
"band_gap": 4.6861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.855000Z",
"spacegroup": 2
}
]
}