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{
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{
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{
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{
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{
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{
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{
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"id": "mp-1238169",
"created_at": "2022-09-04T14:46:36.720539Z",
"structure_string": "Hg12 H16 I8 O48\n1.0\n13.888129 0.000000 0.000000\n0.000000 9.306275 0.000000\n0.000000 0.361493 10.052543\nHg H I O\n12 16 8 48\ndirect\n0.082022 0.036631 0.643597 Hg\n0.582022 0.963369 0.856403 Hg\n0.917978 0.963369 0.356403 Hg\n0.417978 0.036631 0.143597 Hg\n0.471758 0.205413 0.485366 Hg\n0.971758 0.794587 0.014634 Hg\n0.528242 0.794587 0.514634 Hg\n0.028242 0.205413 0.985366 Hg\n0.406557 0.652428 0.935108 Hg\n0.906557 0.347572 0.564892 Hg\n0.593443 0.347572 0.064892 Hg\n0.093443 0.652428 0.435108 Hg\n0.745548 0.907245 0.500883 H\n0.245548 0.092755 0.999117 H\n0.254452 0.092755 0.499117 H\n0.754452 0.907245 0.000883 H\n0.343368 0.211762 0.817116 H\n0.843368 0.788238 0.682884 H\n0.656632 0.788238 0.182884 H\n0.156632 0.211762 0.317116 H\n0.278242 0.642342 0.498189 H\n0.778242 0.357658 0.001811 H\n0.721758 0.357658 0.501811 H\n0.221758 0.642342 0.998189 H\n0.161576 0.843900 0.957979 H\n0.661576 0.156100 0.542021 H\n0.838424 0.156100 0.042021 H\n0.338424 0.843900 0.457979 H\n0.840307 0.033463 0.794610 I\n0.340307 0.966537 0.705390 I\n0.159693 0.966537 0.205390 I\n0.659693 0.033463 0.294610 I\n0.119609 0.516348 0.778654 I\n0.619609 0.483652 0.721346 I\n0.880391 0.483652 0.221346 I\n0.380391 0.516348 0.278654 I\n0.468880 0.040158 0.656379 O\n0.968880 0.959842 0.843621 O\n0.531120 0.959842 0.343621 O\n0.031120 0.040158 0.156379 O\n0.306969 0.113922 0.562976 O\n0.806969 0.886078 0.937024 O\n0.693031 0.886078 0.437024 O\n0.193031 0.113922 0.062976 O\n0.699784 0.079258 0.786216 O\n0.199784 0.920742 0.713784 O\n0.300216 0.920742 0.213784 O\n0.800216 0.079258 0.286216 O\n0.950644 0.128338 0.596991 O\n0.450644 0.871662 0.903009 O\n0.049356 0.871662 0.403009 O\n0.549356 0.128338 0.096991 O\n0.319635 0.116038 0.845013 O\n0.819635 0.883962 0.654987 O\n0.680365 0.883962 0.154987 O\n0.180365 0.116038 0.345013 O\n0.857942 0.194666 0.953796 O\n0.357942 0.805334 0.546204 O\n0.142058 0.805334 0.046204 O\n0.642058 0.194666 0.453796 O\n0.118799 0.323569 0.832195 O\n0.618799 0.676431 0.667805 O\n0.881201 0.676431 0.167805 O\n0.381201 0.323569 0.332195 O\n0.042234 0.503218 0.627088 O\n0.542234 0.496782 0.872912 O\n0.957766 0.496782 0.372912 O\n0.457766 0.503218 0.127088 O\n0.285379 0.398250 0.635019 O\n0.785379 0.601750 0.864981 O\n0.714621 0.601750 0.364981 O\n0.214621 0.398250 0.135019 O\n0.032161 0.590786 0.889159 O\n0.532161 0.409214 0.610841 O\n0.967839 0.409214 0.110841 O\n0.467839 0.590786 0.389159 O\n0.254759 0.579225 0.935641 O\n0.754759 0.420775 0.564359 O\n0.745241 0.420775 0.064359 O\n0.245241 0.579225 0.435641 O\n0.149977 0.409299 0.219201 O\n0.649977 0.590701 0.280799 O\n0.850023 0.590701 0.780799 O\n0.350023 0.409299 0.719201 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Hg",
"H",
"I",
"O"
],
"chemical_system": "H-Hg-I-O",
"density": 5.376077844899195,
"density_atomic": 0.0646522618199409,
"volume": 1299.2584889596487,
"volume_molar": 9.314663695404656,
"formula_full": "Hg12 H16 I8 O48",
"formula_reduced": "Hg3H4(IO6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -371.91961184,
"energy_per_atom": -4.427614426666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.94361184,
"band_gap": 0.8314999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.476000Z",
"spacegroup": 14
}
]
}