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"created_at": "2022-09-04T14:44:10.896277Z",
"structure_string": "Cs2 In1 Hg1 F6\n1.0\n6.662106 -0.000000 -0.000000\n3.331053 5.769553 -0.000000\n3.331053 1.923184 5.439587\nCs In Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.225351 0.774649 0.225351 F\n0.774649 0.774649 0.225351 F\n0.774649 0.225351 0.774649 F\n0.774649 0.225351 0.225351 F\n0.225351 0.774649 0.774649 F\n0.225351 0.225351 0.774649 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"In",
"Hg",
"F"
],
"chemical_system": "Cs-F-Hg-In",
"density": 5.521347128092521,
"density_atomic": 0.047827795890599,
"volume": 209.08343806756093,
"volume_molar": 12.591298946275941,
"formula_full": "Cs2 In1 Hg1 F6",
"formula_reduced": "Cs2InHgF6",
"formula_anonymous": "ABC2D6",
"energy": -42.06390131,
"energy_per_atom": -4.206390131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.29190131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.317000Z",
"spacegroup": 225
},
{
"id": "mp-1245338",
"created_at": "2022-09-04T14:44:11.153965Z",
"structure_string": "Mg16 Mn6 N18\n1.0\n0.000000 4.402291 0.000000\n7.011058 0.000000 -0.064083\n-2.018998 0.000000 -14.821236\nMg Mn N\n16 6 18\ndirect\n0.749829 0.493259 0.921808 Mg\n0.749829 0.006741 0.578192 Mg\n0.250171 0.506741 0.078192 Mg\n0.250171 0.993259 0.421808 Mg\n0.754162 0.049653 0.285585 Mg\n0.754162 0.450347 0.214415 Mg\n0.245838 0.950347 0.714415 Mg\n0.245838 0.549653 0.785585 Mg\n0.755794 0.807633 0.103351 Mg\n0.755794 0.692367 0.396649 Mg\n0.244206 0.192367 0.896649 Mg\n0.244206 0.307633 0.603351 Mg\n0.251012 0.111102 0.153135 Mg\n0.251012 0.388898 0.346865 Mg\n0.748988 0.888898 0.846865 Mg\n0.748988 0.611102 0.653135 Mg\n0.313806 0.750000 0.250000 Mn\n0.686194 0.250000 0.750000 Mn\n0.747525 0.260802 0.456264 Mn\n0.747525 0.239198 0.043736 Mn\n0.252475 0.739198 0.543736 Mn\n0.252475 0.760802 0.956264 Mn\n0.750701 0.011616 0.430576 N\n0.750701 0.488384 0.069424 N\n0.249299 0.988384 0.569424 N\n0.249299 0.511616 0.930576 N\n0.725656 0.750000 0.250000 N\n0.274344 0.250000 0.750000 N\n0.254110 0.826446 0.073689 N\n0.254110 0.673554 0.426311 N\n0.745890 0.173554 0.926311 N\n0.745890 0.326446 0.573689 N\n0.244361 0.022892 0.282401 N\n0.244361 0.477108 0.217599 N\n0.755639 0.977108 0.717599 N\n0.755639 0.522892 0.782401 N\n0.751804 0.376434 0.358319 N\n0.751804 0.123566 0.141681 N\n0.248196 0.623566 0.641681 N\n0.248196 0.876434 0.858319 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.518966730704997,
"density_atomic": 0.08733188819898138,
"volume": 458.0228462352947,
"volume_molar": 6.895695128311952,
"formula_full": "Mg16 Mn6 N18",
"formula_reduced": "Mg8(MnN3)3",
"formula_anonymous": "A3B8C9",
"energy": -257.9242732,
"energy_per_atom": -6.44810683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.4262732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9992114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.643000Z",
"spacegroup": 13
}
]
}