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{
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{
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{
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{
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"structure_string": "Ti1 B6 O6\n1.0\n-4.565386 -7.907481 0.879995\n1.118557 -5.917453 0.439998\n-2.521355 -4.367115 5.265352\nTi B O\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.657970 0.000000 0.507147 B\n0.342030 0.000000 0.492853 B\n0.520736 0.317236 0.085004 B\n0.479264 0.682764 0.914996 B\n0.837972 0.682764 0.085004 B\n0.162028 0.317236 0.914996 B\n0.395398 0.302064 0.662417 O\n0.604602 0.697936 0.337583 O\n0.799444 0.000000 0.958934 O\n0.302538 0.302064 0.337583 O\n0.200556 0.000000 0.041066 O\n0.697462 0.697936 0.662417 O\n",
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{
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{
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"id": "mp-1246395",
"created_at": "2022-09-04T14:41:58.595040Z",
"structure_string": "Zn6 Cr4 N8\n1.0\n6.143965 -0.252644 -0.348248\n-4.912171 6.277162 0.000000\n-0.350793 -0.274512 5.637662\nZn Cr N\n6 4 8\ndirect\n0.187201 0.942394 0.074061 Zn\n0.812799 0.755193 0.425939 Zn\n0.812799 0.057606 0.925939 Zn\n0.187201 0.244807 0.574061 Zn\n0.000000 0.592522 0.750000 Zn\n0.000000 0.407478 0.250000 Zn\n0.530501 0.161932 0.575843 Cr\n0.469499 0.631431 0.924157 Cr\n0.469499 0.838068 0.424157 Cr\n0.530501 0.368569 0.075843 Cr\n0.205740 0.858340 0.541090 N\n0.794260 0.652599 0.958910 N\n0.794260 0.141660 0.458910 N\n0.205740 0.347401 0.041090 N\n0.639039 0.243344 0.882290 N\n0.360961 0.604305 0.617710 N\n0.360961 0.756656 0.117710 N\n0.639039 0.395695 0.382290 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"N"
],
"chemical_system": "Cr-N-Zn",
"density": 5.65564586980099,
"density_atomic": 0.08604499692791459,
"volume": 209.19287166782925,
"volume_molar": 6.99882732873491,
"formula_full": "Zn6 Cr4 N8",
"formula_reduced": "Zn3(CrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -113.80071016,
"energy_per_atom": -6.322261675555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.91271016000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.912000Z",
"spacegroup": 15
}
]
}