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{
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{
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{
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{
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"structure_string": "C8 S8 N4 Cl12\n1.0\n6.089907 0.000000 0.000000\n0.000000 10.431634 0.000000\n0.000000 0.000000 11.763936\nC S N Cl\n8 8 4 12\ndirect\n0.296981 0.493471 0.174652 C\n0.203019 0.506529 0.674652 C\n0.703019 0.993471 0.325348 C\n0.796981 0.006529 0.825348 C\n0.162509 0.577871 0.110287 C\n0.337491 0.422129 0.610287 C\n0.837491 0.077871 0.389713 C\n0.662509 0.922129 0.889713 C\n0.040729 0.875495 0.435233 S\n0.459271 0.124505 0.935233 S\n0.959271 0.375495 0.064767 S\n0.540729 0.624505 0.564767 S\n0.220854 0.336831 0.169592 S\n0.279146 0.663169 0.669592 S\n0.779146 0.836831 0.330408 S\n0.720854 0.163169 0.830408 S\n0.006268 0.028633 0.444353 N\n0.493732 0.971367 0.944353 N\n0.993732 0.528633 0.055647 N\n0.506268 0.471367 0.555647 N\n0.283339 0.261367 0.601201 Cl\n0.216661 0.738633 0.101201 Cl\n0.716661 0.761367 0.898799 Cl\n0.783339 0.238633 0.398799 Cl\n0.038257 0.101903 0.098742 Cl\n0.461743 0.898097 0.598742 Cl\n0.961743 0.601903 0.401258 Cl\n0.538257 0.398097 0.901258 Cl\n0.477103 0.037870 0.252543 Cl\n0.022897 0.962130 0.752543 Cl\n0.522897 0.537870 0.247457 Cl\n0.977103 0.462130 0.747457 Cl\n",
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{
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"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Mn",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -211.64092182,
"energy_per_atom": -5.039069567142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.20092182,
"band_gap": 3.4053,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.528000Z",
"spacegroup": 121
}
]
}