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{
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{
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{
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{
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"created_at": "2022-09-04T14:46:17.518642Z",
"structure_string": "Zr4 Fe4 N8\n1.0\n6.310089 0.000000 0.000000\n0.000000 7.201961 0.000000\n0.000000 0.000000 4.398092\nZr Fe N\n4 4 8\ndirect\n0.609032 0.372995 0.935250 Zr\n0.390968 0.627005 0.435250 Zr\n0.890968 0.872995 0.435250 Zr\n0.109032 0.127005 0.935250 Zr\n0.568016 0.867883 0.935250 Fe\n0.431984 0.132117 0.435250 Fe\n0.931984 0.367883 0.435250 Fe\n0.068016 0.632117 0.935250 Fe\n0.594985 0.382259 0.435251 N\n0.405015 0.617741 0.935251 N\n0.905015 0.882259 0.935251 N\n0.094985 0.117741 0.435251 N\n0.556288 0.879159 0.435248 N\n0.443712 0.120841 0.935248 N\n0.943712 0.379159 0.935248 N\n0.056288 0.620841 0.435248 N\n",
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{
"id": "mp-1246166",
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{
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{
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{
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"formula_anonymous": "ABC",
"energy": -49.9929899,
"energy_per_atom": -8.332164983333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.9929899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2371544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.418000Z",
"spacegroup": 74
},
{
"id": "mp-28208",
"created_at": "2022-09-04T14:47:24.919868Z",
"structure_string": "Zr2 Fe2 Cl12\n1.0\n3.182126 -5.511604 0.000000\n3.182126 5.511604 0.000000\n0.000000 0.000000 13.339216\nZr Fe Cl\n2 2 12\ndirect\n0.333333 0.666667 0.250000 Zr\n0.666667 0.333333 0.750000 Zr\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.668722 0.975228 0.143318 Cl\n0.024772 0.693494 0.143318 Cl\n0.306506 0.331278 0.143318 Cl\n0.024772 0.331278 0.356682 Cl\n0.331278 0.306506 0.643318 Cl\n0.693494 0.024772 0.643318 Cl\n0.975228 0.668722 0.643318 Cl\n0.693494 0.668722 0.856682 Cl\n0.975228 0.306506 0.856682 Cl\n0.331278 0.024772 0.856682 Cl\n0.668722 0.693494 0.356682 Cl\n0.306506 0.975228 0.356682 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-Zr",
"density": 2.5536941455112854,
"density_atomic": 0.03419513347079563,
"volume": 467.902838094339,
"volume_molar": 17.6111047062975,
"formula_full": "Zr2 Fe2 Cl12",
"formula_reduced": "ZrFeCl6",
"formula_anonymous": "ABC6",
"energy": -85.48611512,
"energy_per_atom": -5.342882195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.11811512,
"band_gap": 0.4578000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0014118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.715000Z",
"spacegroup": 163
}
]
}