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"structure_string": "Ba4 Cl4 O4\n1.0\n4.195336 0.000000 0.000000\n0.000000 7.688519 0.000000\n0.000000 0.000000 9.464438\nBa Cl O\n4 4 4\ndirect\n0.250000 0.776893 0.880937 Ba\n0.750000 0.223107 0.119063 Ba\n0.750000 0.723107 0.380937 Ba\n0.250000 0.276893 0.619063 Ba\n0.250000 0.544649 0.163925 Cl\n0.750000 0.455351 0.836075 Cl\n0.750000 0.955351 0.663925 Cl\n0.250000 0.044649 0.336075 Cl\n0.250000 0.597469 0.533532 O\n0.750000 0.402531 0.466468 O\n0.750000 0.902531 0.033532 O\n0.250000 0.097469 0.966468 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Ba-Cl-O",
"density": 4.107328313549495,
"density_atomic": 0.039307640442139864,
"volume": 305.28416015364195,
"volume_molar": 15.320534868696791,
"formula_full": "Ba4 Cl4 O4",
"formula_reduced": "BaClO",
"formula_anonymous": "ABC",
"energy": -62.96495294,
"energy_per_atom": -5.247079411666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.76095294,
"band_gap": 0.4130999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0375205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.103000Z",
"spacegroup": 62
},
{
"id": "mp-752693",
"created_at": "2022-09-04T14:42:06.028941Z",
"structure_string": "Ba12 Cl8 O8\n1.0\n6.347927 0.000000 0.000000\n0.000000 10.793393 0.000000\n0.000000 0.000000 12.632999\nBa Cl O\n12 8 8\ndirect\n0.250000 0.702050 0.046816 Ba\n0.250000 0.058662 0.082387 Ba\n0.750000 0.858842 0.213228 Ba\n0.250000 0.358842 0.286772 Ba\n0.750000 0.558662 0.417613 Ba\n0.750000 0.202050 0.453184 Ba\n0.250000 0.797950 0.546816 Ba\n0.250000 0.441338 0.582387 Ba\n0.750000 0.641158 0.713228 Ba\n0.250000 0.141158 0.786772 Ba\n0.750000 0.941338 0.917613 Ba\n0.750000 0.297950 0.953184 Ba\n0.750000 0.557719 0.134694 Cl\n0.750000 0.177458 0.195431 Cl\n0.250000 0.677458 0.304569 Cl\n0.250000 0.057719 0.365306 Cl\n0.750000 0.942281 0.634694 Cl\n0.750000 0.322542 0.695431 Cl\n0.250000 0.822542 0.804569 Cl\n0.250000 0.442281 0.865306 Cl\n0.999896 0.872237 0.072692 O\n0.500104 0.872237 0.072692 O\n0.000104 0.372237 0.427308 O\n0.499896 0.372237 0.427308 O\n0.999896 0.627763 0.572692 O\n0.500104 0.627763 0.572692 O\n0.499896 0.127763 0.927308 O\n0.000104 0.127763 0.927308 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O",
"density": 3.951151000175242,
"density_atomic": 0.03234905924130175,
"volume": 865.558401285776,
"volume_molar": 18.616123316226815,
"formula_full": "Ba12 Cl8 O8",
"formula_reduced": "Ba3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy": -157.25189429,
"energy_per_atom": -5.616139081785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.84389429,
"band_gap": 2.4533,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.118000Z",
"spacegroup": 62
}
]
}