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"structure_string": "C6 N2\n1.0\n-1.672693 3.418330 3.778537\n1.672693 -3.418330 3.778537\n1.672693 3.418330 -3.778537\nC N\n6 2\ndirect\n0.250000 0.825077 0.575077 C\n0.750000 0.174923 0.424923 C\n0.099677 0.521337 0.121014 C\n0.900323 0.478663 0.878986 C\n0.599677 0.478663 0.578340 C\n0.400323 0.521337 0.421660 C\n0.750000 0.776939 0.026939 N\n0.250000 0.223061 0.973061 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"C",
"N"
],
"chemical_system": "C-N",
"density": 1.9229681131223615,
"density_atomic": 0.09257124198195318,
"volume": 86.41992727676273,
"volume_molar": 6.505412081620358,
"formula_full": "C6 N2",
"formula_reduced": "C3N",
"formula_anonymous": "AB3",
"energy": -67.91212161,
"energy_per_atom": -8.48901520125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.19012161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.659000Z",
"spacegroup": 74
},
{
"id": "mp-1014318",
"created_at": "2022-09-04T14:45:29.524659Z",
"structure_string": "Cr24 N16\n1.0\n-4.573626 4.573626 4.573626\n4.573626 -4.573626 4.573626\n4.573626 4.573626 -4.573626\nCr N\n24 16\ndirect\n0.776565 0.552532 0.507795 Cr\n0.723435 0.231230 0.775966 Cr\n0.544736 0.268770 0.992205 Cr\n0.955264 0.947468 0.724034 Cr\n0.552532 0.507795 0.776565 Cr\n0.231230 0.775966 0.723435 Cr\n0.268770 0.992205 0.544736 Cr\n0.947468 0.724034 0.955264 Cr\n0.507795 0.776565 0.552532 Cr\n0.775966 0.723435 0.231230 Cr\n0.992205 0.544736 0.268770 Cr\n0.724034 0.955264 0.947468 Cr\n0.223435 0.447468 0.492205 Cr\n0.276565 0.768770 0.224034 Cr\n0.455264 0.731230 0.007795 Cr\n0.044736 0.052532 0.275966 Cr\n0.447468 0.492205 0.223435 Cr\n0.768770 0.224034 0.276565 Cr\n0.731230 0.007795 0.455264 Cr\n0.052532 0.275966 0.044736 Cr\n0.492205 0.223435 0.447468 Cr\n0.224034 0.276565 0.768770 Cr\n0.007795 0.455264 0.731230 Cr\n0.275966 0.044736 0.052532 Cr\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.750000 0.956303 0.206303 N\n0.250000 0.543697 0.293697 N\n0.956303 0.206303 0.750000 N\n0.543697 0.293697 0.250000 N\n0.206303 0.750000 0.956303 N\n0.293697 0.250000 0.543697 N\n0.250000 0.043697 0.793697 N\n0.750000 0.456303 0.706303 N\n0.043697 0.793697 0.250000 N\n0.456303 0.706303 0.750000 N\n0.793697 0.250000 0.043697 N\n0.706303 0.750000 0.456303 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 6.387324557209788,
"density_atomic": 0.1045244896558424,
"volume": 382.68543698901664,
"volume_molar": 5.761463920874922,
"formula_full": "Cr24 N16",
"formula_reduced": "Cr3N2",
"formula_anonymous": "A2B3",
"energy": -383.71394287,
"energy_per_atom": -9.59284857175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.93794287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5368515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.079000Z",
"spacegroup": 206
}
]
}