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{
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"structure_string": "Cs1 Na1 Mg14\n1.0\n6.692522 -0.000000 -0.000000\n-3.346261 5.795894 -0.000000\n-0.000000 0.000000 10.834834\nCs Na Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Cs\n0.166667 0.333333 0.125000 Na\n0.169923 0.834961 0.125000 Mg\n0.170223 0.835111 0.625000 Mg\n0.665039 0.330077 0.125000 Mg\n0.664889 0.329777 0.625000 Mg\n0.665039 0.834961 0.125000 Mg\n0.664889 0.835111 0.625000 Mg\n0.342332 0.157668 0.360255 Mg\n0.342332 0.157668 0.889745 Mg\n0.342332 0.684665 0.360255 Mg\n0.342332 0.684665 0.889745 Mg\n0.815335 0.157668 0.360255 Mg\n0.815335 0.157668 0.889745 Mg\n0.833333 0.666667 0.378645 Mg\n0.833333 0.666667 0.871355 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Na",
"Mg"
],
"chemical_system": "Cs-Mg-Na",
"density": 1.960391961108261,
"density_atomic": 0.03807040343720759,
"volume": 420.2739807154924,
"volume_molar": 15.818431685213882,
"formula_full": "Cs1 Na1 Mg14",
"formula_reduced": "CsNaMg14",
"formula_anonymous": "ABC14",
"energy": -21.39678258,
"energy_per_atom": -1.33729891125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.39678258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.418000Z",
"spacegroup": 187
},
{
"id": "mp-753488",
"created_at": "2022-09-04T14:45:55.760795Z",
"structure_string": "Li8 Ni1 O4 F2\n1.0\n5.307990 0.000000 0.000000\n-1.767567 5.016352 0.000000\n-2.423852 -0.980116 5.127458\nLi Ni O F\n8 1 4 2\ndirect\n0.217385 0.452708 0.323300 Li\n0.076668 0.200393 0.631927 Li\n0.423880 0.889911 0.645868 Li\n0.666807 0.307285 0.000634 Li\n0.333193 0.692715 0.999366 Li\n0.576120 0.110089 0.354132 Li\n0.923332 0.799607 0.368073 Li\n0.782615 0.547292 0.676700 Li\n0.000000 0.000000 0.000000 Ni\n0.875301 0.116144 0.244089 O\n0.203776 0.796672 0.247080 O\n0.796224 0.203328 0.752920 O\n0.124699 0.883856 0.755911 O\n0.426983 0.523292 0.722388 F\n0.573017 0.476708 0.277612 F\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 2.6297612761699996,
"density_atomic": 0.10986795673810065,
"volume": 136.5275230862486,
"volume_molar": 5.481253077596925,
"formula_full": "Li8 Ni1 O4 F2",
"formula_reduced": "Li8Ni(O2F)2",
"formula_anonymous": "AB2C4D8",
"energy": -76.78484884,
"energy_per_atom": -5.118989922666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.57184884,
"band_gap": 2.9593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.739000Z",
"spacegroup": 2
}
]
}