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"structure_string": "Ba1 Hf1 Mg2\n1.0\n0.000000 3.873669 3.873669\n3.873669 0.000000 3.873669\n3.873669 3.873669 0.000000\nBa Hf Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"Mg"
],
"chemical_system": "Ba-Hf-Mg",
"density": 5.205496076757697,
"density_atomic": 0.03440824100376305,
"volume": 116.25122015282736,
"volume_molar": 17.502030282051876,
"formula_full": "Ba1 Hf1 Mg2",
"formula_reduced": "BaHfMg2",
"formula_anonymous": "ABC2",
"energy": -12.79160825,
"energy_per_atom": -3.1979020625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.79160825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.225000Z",
"spacegroup": 216
},
{
"id": "mp-1214420",
"created_at": "2022-09-04T14:44:57.550939Z",
"structure_string": "Ba2 Hf2 F12\n1.0\n3.849481 -5.729462 0.000000\n3.849481 5.729462 0.000000\n0.000000 0.000000 5.601027\nBa Hf F\n2 2 12\ndirect\n0.250000 0.750000 0.445557 Ba\n0.750000 0.250000 0.554443 Ba\n0.750000 0.750000 0.000000 Hf\n0.250000 0.250000 0.000000 Hf\n0.682752 0.930662 0.247624 F\n0.317248 0.069338 0.752376 F\n0.817248 0.569338 0.247624 F\n0.569338 0.817248 0.752376 F\n0.182752 0.430662 0.752376 F\n0.430662 0.182752 0.247624 F\n0.930662 0.682752 0.752376 F\n0.069338 0.317248 0.247624 F\n0.430129 0.569871 0.147753 F\n0.569871 0.430129 0.852247 F\n0.069871 0.930129 0.147753 F\n0.930129 0.069871 0.852247 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"F"
],
"chemical_system": "Ba-F-Hf",
"density": 5.777491502000077,
"density_atomic": 0.06475991901960534,
"volume": 247.06639912808075,
"volume_molar": 9.299178953847772,
"formula_full": "Ba2 Hf2 F12",
"formula_reduced": "BaHfF6",
"formula_anonymous": "ABC6",
"energy": -114.08148853,
"energy_per_atom": -7.130093033125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.53748853,
"band_gap": 7.123200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.644000Z",
"spacegroup": 67
}
]
}