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"structure_string": "Cu8 H20 S2 O24\n1.0\n7.630313 0.000000 -0.053606\n0.000000 6.021209 0.000000\n-0.086186 0.000000 11.586872\nCu H S O\n8 20 2 24\ndirect\n0.987831 0.000672 0.004806 Cu\n0.987831 0.999328 0.504806 Cu\n0.989229 0.502023 0.005946 Cu\n0.989229 0.497977 0.505946 Cu\n0.985484 0.751737 0.756391 Cu\n0.985484 0.248263 0.256391 Cu\n0.988860 0.265344 0.751606 Cu\n0.988860 0.734656 0.251606 Cu\n0.250623 0.244007 0.528375 H\n0.250623 0.755993 0.028375 H\n0.231188 0.623034 0.627065 H\n0.231188 0.376966 0.127065 H\n0.733837 0.730679 0.465906 H\n0.733837 0.269321 0.965906 H\n0.222266 0.995117 0.854168 H\n0.222266 0.004883 0.354168 H\n0.754320 0.997449 0.667079 H\n0.754320 0.002551 0.167079 H\n0.235106 0.495544 0.841259 H\n0.235106 0.504456 0.341259 H\n0.652339 0.608490 0.872689 H\n0.652339 0.391510 0.372689 H\n0.642128 0.847194 0.922844 H\n0.642128 0.152806 0.422844 H\n0.481401 0.265041 0.781470 H\n0.481401 0.734959 0.281470 H\n0.515233 0.483553 0.714451 H\n0.515233 0.516447 0.214451 H\n0.451554 0.835267 0.581576 S\n0.451554 0.164733 0.081576 S\n0.504054 0.968026 0.681816 O\n0.504054 0.031974 0.181816 O\n0.243838 0.776789 0.598675 O\n0.243838 0.223211 0.098675 O\n0.537177 0.617759 0.575059 O\n0.537177 0.382241 0.075059 O\n0.451692 0.039286 0.972750 O\n0.451692 0.960714 0.472750 O\n0.133831 0.251131 0.561547 O\n0.133831 0.748869 0.061547 O\n0.909234 0.485239 0.161373 O\n0.909234 0.514761 0.661373 O\n0.855460 0.746387 0.441697 O\n0.855460 0.253613 0.941697 O\n0.094270 0.002115 0.845667 O\n0.094270 0.997885 0.345667 O\n0.883688 0.994093 0.164069 O\n0.883688 0.005907 0.664069 O\n0.105589 0.493855 0.348159 O\n0.105589 0.506145 0.848159 O\n0.726412 0.734644 0.897372 O\n0.726412 0.265356 0.397372 O\n0.475155 0.426732 0.789884 O\n0.475155 0.573268 0.289884 O\n",
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"elements": [
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"S",
"O"
],
"chemical_system": "Cu-H-O-S",
"density": 3.0465976508664037,
"density_atomic": 0.10144349196214815,
"volume": 532.316060454121,
"volume_molar": 5.9364486015988644,
"formula_full": "Cu8 H20 S2 O24",
"formula_reduced": "Cu4H10SO12",
"formula_anonymous": "AB4C10D12",
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"formation_energy": null,
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"energy_uncorrected": -274.91566362,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0006609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.401000Z",
"spacegroup": 7
},
{
"id": "mp-697914",
"created_at": "2022-09-04T14:43:18.431333Z",
"structure_string": "Zr2 P4 H12 O20\n1.0\n6.697223 0.000000 0.000000\n0.000000 5.465758 0.000000\n0.000000 2.050878 12.371625\nZr P H O\n2 4 12 20\ndirect\n0.247207 0.802391 0.873256 Zr\n0.747207 0.197609 0.126744 Zr\n0.246950 0.241402 0.058563 P\n0.746950 0.758598 0.941437 P\n0.324949 0.354171 0.695150 P\n0.824949 0.645829 0.304850 P\n0.640234 0.497970 0.675470 H\n0.140234 0.502030 0.324530 H\n0.280860 0.602358 0.547271 H\n0.780860 0.397642 0.452729 H\n0.308146 0.154388 0.297319 H\n0.808146 0.845612 0.702681 H\n0.345560 0.952088 0.600606 H\n0.845560 0.047912 0.399394 H\n0.160372 0.144299 0.398554 H\n0.660372 0.855701 0.601446 H\n0.905709 0.998887 0.523129 H\n0.405709 0.001113 0.476871 H\n0.249184 0.067174 0.973089 O\n0.749184 0.932826 0.026911 O\n0.431680 0.192655 0.133485 O\n0.931680 0.807345 0.866515 O\n0.059854 0.194868 0.129868 O\n0.559854 0.805132 0.870132 O\n0.248976 0.512566 0.999751 O\n0.748976 0.487434 0.000249 O\n0.255848 0.085929 0.729244 O\n0.755848 0.914071 0.270756 O\n0.257125 0.540004 0.765883 O\n0.757125 0.459996 0.234117 O\n0.560568 0.341260 0.691069 O\n0.060568 0.658740 0.308931 O\n0.234930 0.431353 0.578200 O\n0.734930 0.568647 0.421800 O\n0.286433 0.217023 0.365294 O\n0.786433 0.782977 0.634706 O\n0.916417 0.121146 0.455704 O\n0.416417 0.878854 0.544296 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "H-O-P-Zr",
"density": 2.340927585237918,
"density_atomic": 0.08390960756577275,
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"formula_full": "Zr2 P4 H12 O20",
"formula_reduced": "ZrP2(H3O5)2",
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"energy": -262.95020245,
"energy_per_atom": -6.919742169736843,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:11.633000Z",
"spacegroup": 4
}
]
}