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{
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{
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{
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"structure_string": "Zn6 Cr2 N6\n1.0\n6.581542 -0.001518 0.000000\n-3.291937 5.702194 0.000000\n0.000000 0.000000 4.518023\nZn Cr N\n6 2 6\ndirect\n0.818207 0.636192 0.250000 Zn\n0.818063 0.181837 0.250000 Zn\n0.363779 0.181949 0.250000 Zn\n0.181793 0.363808 0.750000 Zn\n0.181937 0.818163 0.750000 Zn\n0.636221 0.818051 0.750000 Zn\n0.666884 0.333609 0.750000 Cr\n0.333116 0.666391 0.250000 Cr\n0.822218 0.644372 0.750000 N\n0.821946 0.177867 0.750000 N\n0.355761 0.177967 0.750000 N\n0.177782 0.355628 0.250000 N\n0.178054 0.822133 0.250000 N\n0.644239 0.822033 0.250000 N\n",
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{
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"structure_string": "Mn2 Fe2 B2\n1.0\n0.000000 3.577054 3.598857\n2.103217 0.000000 3.598857\n2.103217 3.577054 0.000000\nMn Fe B\n2 2 2\ndirect\n0.837122 0.162878 0.837122 Mn\n0.162878 0.837122 0.162878 Mn\n0.666719 0.666719 0.333281 Fe\n0.333281 0.333281 0.666719 Fe\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n",
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{
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"structure_string": "Li1 Fe2 O3\n1.0\n3.033565 0.001653 0.001255\n-1.515349 2.609498 0.010873\n0.003105 0.032151 7.463504\nLi Fe O\n1 2 3\ndirect\n0.997071 0.000003 0.499687 Li\n0.665535 0.334028 0.820052 Fe\n0.330861 0.665676 0.180550 Fe\n0.981372 0.999634 0.998917 O\n0.341999 0.660049 0.679193 O\n0.683142 0.340609 0.321601 O\n",
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{
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"id": "mp-1111894",
"created_at": "2022-09-04T14:48:28.366329Z",
"structure_string": "Na3 Gd1 Cl6\n1.0\n0.000000 5.348457 5.348457\n5.348457 0.000000 5.348457\n5.348457 5.348457 0.000000\nNa Gd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Gd\n0.752457 0.247543 0.247543 Cl\n0.247543 0.247543 0.752457 Cl\n0.247543 0.752457 0.752457 Cl\n0.247543 0.752457 0.247543 Cl\n0.752457 0.247543 0.752457 Cl\n0.752457 0.752457 0.247543 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Gd",
"Cl"
],
"chemical_system": "Cl-Gd-Na",
"density": 2.3819688172662343,
"density_atomic": 0.03268018291508268,
"volume": 305.99583931290556,
"volume_molar": 18.42750016316659,
"formula_full": "Na3 Gd1 Cl6",
"formula_reduced": "Na3GdCl6",
"formula_anonymous": "AB3C6",
"energy": -51.31466241,
"energy_per_atom": -5.131466241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.63066241,
"band_gap": 3.0252,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.358000Z",
"spacegroup": 225
}
]
}