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"formula_full": "Zr4 H108 C32 N8 Cl20 O8",
"formula_reduced": "ZrH27C8N2Cl5O2",
"formula_anonymous": "AB2C2D5E8F27",
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"energy_uncorrected": -928.03081783,
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"updated_at": "2021-11-28T01:35:24.577000Z",
"spacegroup": 19
},
{
"id": "mp-1203669",
"created_at": "2022-09-04T14:42:13.459276Z",
"structure_string": "Zr1 H24 C8 N2 F6\n1.0\n7.531506 -4.236131 0.000000\n7.531506 4.236131 0.000000\n5.148874 0.000000 6.939559\nZr H C N F\n1 24 8 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.295881 0.233889 0.986290 H\n0.986290 0.295881 0.233889 H\n0.233889 0.986290 0.295881 H\n0.704119 0.766111 0.013710 H\n0.013710 0.704119 0.766111 H\n0.766111 0.013710 0.704119 H\n0.504820 0.206603 0.010297 H\n0.010297 0.504820 0.206603 H\n0.206603 0.010297 0.504820 H\n0.495180 0.793397 0.989703 H\n0.989703 0.495180 0.793397 H\n0.793397 0.989703 0.495180 H\n0.320833 0.440486 0.962985 H\n0.962985 0.320833 0.440486 H\n0.440486 0.962985 0.320833 H\n0.679167 0.559514 0.037015 H\n0.037015 0.679167 0.559514 H\n0.559514 0.037015 0.679167 H\n0.473412 0.246515 0.278067 H\n0.278067 0.473412 0.246515 H\n0.246515 0.278067 0.473412 H\n0.526588 0.753485 0.721933 H\n0.721933 0.526588 0.753485 H\n0.753485 0.721933 0.526588 H\n0.350358 0.284989 0.034681 C\n0.034681 0.350358 0.284989 C\n0.284989 0.034681 0.350358 C\n0.649642 0.715011 0.965319 C\n0.965319 0.649642 0.715011 C\n0.715011 0.965319 0.649642 C\n0.316693 0.316693 0.316693 C\n0.683307 0.683307 0.683307 C\n0.246596 0.246596 0.246596 N\n0.753404 0.753404 0.753404 N\n0.878267 0.166456 0.788529 F\n0.788529 0.878267 0.166456 F\n0.166456 0.788529 0.878267 F\n0.121733 0.833544 0.211471 F\n0.211471 0.121733 0.833544 F\n0.833544 0.211471 0.121733 F\n",
"nsites": 41,
"nelements": 5,
"elements": [
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"C",
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],
"chemical_system": "C-F-H-N-Zr",
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"density_atomic": 0.09259142759683726,
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"formula_full": "Zr1 H24 C8 N2 F6",
"formula_reduced": "ZrH24C8(NF3)2",
"formula_anonymous": "AB2C6D8E24",
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"updated_at": "2021-11-28T01:35:42.766000Z",
"spacegroup": 148
}
]
}