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"id": "mp-559825",
"created_at": "2022-09-04T14:42:16.466170Z",
"structure_string": "Zr2 Mo4 O16\n1.0\n4.037964 5.817263 0.000000\n-4.037964 5.817263 0.000000\n0.000000 4.084475 6.426929\nZr Mo O\n2 4 16\ndirect\n0.978995 0.021005 0.750000 Zr\n0.021005 0.978995 0.250000 Zr\n0.494744 0.936528 0.740703 Mo\n0.063472 0.505256 0.759297 Mo\n0.505256 0.063472 0.259297 Mo\n0.936528 0.494744 0.240703 Mo\n0.666896 0.590799 0.332145 O\n0.652112 0.050525 0.788816 O\n0.792674 0.021940 0.078047 O\n0.050525 0.652112 0.288816 O\n0.316795 0.990603 0.562384 O\n0.021940 0.792674 0.578047 O\n0.409201 0.333104 0.167855 O\n0.009397 0.683205 0.937616 O\n0.978060 0.207326 0.421953 O\n0.990603 0.316795 0.062384 O\n0.347888 0.949475 0.211184 O\n0.207326 0.978060 0.921953 O\n0.949475 0.347888 0.711184 O\n0.590799 0.666896 0.832145 O\n0.683205 0.009397 0.437616 O\n0.333104 0.409201 0.667855 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zr",
"density": 4.521797250141722,
"density_atomic": 0.07286316658300303,
"volume": 301.93582068572897,
"volume_molar": 8.265000057525363,
"formula_full": "Zr2 Mo4 O16",
"formula_reduced": "Zr(MoO4)2",
"formula_anonymous": "AB2C8",
"energy": -193.37066244,
"energy_per_atom": -8.789575565454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.57066244,
"band_gap": 2.942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.849000Z",
"spacegroup": 15
}
]
}