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{
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{
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"structure_string": "Al16 Fe10\n1.0\n-4.407462 4.407462 4.407462\n4.407462 -4.407462 4.407462\n4.407462 4.407462 -4.407462\nAl Fe\n16 10\ndirect\n0.211541 0.000000 0.000000 Al\n0.000000 0.211541 0.000000 Al\n0.000000 0.000000 0.211541 Al\n0.788459 0.788459 0.788459 Al\n0.349315 0.727452 0.000000 Al\n0.621863 0.272548 0.272548 Al\n0.349315 0.000000 0.727452 Al\n0.727452 0.349315 0.000000 Al\n0.000000 0.349315 0.727452 Al\n0.272548 0.621863 0.272548 Al\n0.272548 0.272548 0.621863 Al\n0.000000 0.727452 0.349315 Al\n0.727452 0.000000 0.349315 Al\n0.650685 0.650685 0.378137 Al\n0.378137 0.650685 0.650685 Al\n0.650685 0.378137 0.650685 Al\n0.662481 0.000000 0.000000 Fe\n0.000000 0.662481 0.000000 Fe\n0.000000 0.000000 0.662481 Fe\n0.337519 0.337519 0.337519 Fe\n0.000000 0.640169 0.640169 Fe\n0.359831 0.000000 0.359831 Fe\n0.359831 0.359831 0.000000 Fe\n0.000000 0.359831 0.359831 Fe\n0.640169 0.000000 0.640169 Fe\n0.640169 0.640169 0.000000 Fe\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 4.800941271990667,
"density_atomic": 0.07591850141675563,
"volume": 342.4725134822229,
"volume_molar": 7.932375702388247,
"formula_full": "Al16 Fe10",
"formula_reduced": "Al8Fe5",
"formula_anonymous": "A5B8",
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"energy_per_atom": -5.84310178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.92064628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5210559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.614000Z",
"spacegroup": 217
},
{
"id": "mp-1214901",
"created_at": "2022-09-04T14:43:33.964819Z",
"structure_string": "Al12 Fe7\n1.0\n4.794948 0.000000 0.000000\n0.792117 6.340358 0.000000\n2.288788 0.047361 8.402686\nAl Fe\n12 7\ndirect\n0.413817 0.453099 0.300680 Al\n0.586183 0.546901 0.699320 Al\n0.041357 0.125737 0.709427 Al\n0.958643 0.874263 0.290573 Al\n0.598390 0.187261 0.523151 Al\n0.401610 0.812739 0.476849 Al\n0.310171 0.663052 0.032532 Al\n0.689829 0.336948 0.967468 Al\n0.009945 0.293666 0.172626 Al\n0.990055 0.706334 0.827374 Al\n0.491578 0.007951 0.165481 Al\n0.508422 0.992049 0.834519 Al\n0.226842 0.352497 0.880030 Fe\n0.773158 0.647503 0.119970 Fe\n0.139508 0.156162 0.417375 Fe\n0.860492 0.843838 0.582625 Fe\n0.000000 0.000000 0.000000 Fe\n0.165465 0.480895 0.585961 Fe\n0.834535 0.519105 0.414039 Fe\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 4.6457206359114975,
"density_atomic": 0.07437685049258154,
"volume": 255.45582898666956,
"volume_molar": 8.096794526948486,
"formula_full": "Al12 Fe7",
"formula_reduced": "Al12Fe7",
"formula_anonymous": "A7B12",
"energy": -110.19005176,
"energy_per_atom": -5.799476408421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.19005176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.037719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.251000Z",
"spacegroup": 2
},
{
"id": "mp-985579",
"created_at": "2022-09-04T14:39:21.902462Z",
"structure_string": "Al1 Fe2\n1.0\n2.067461 -3.580948 0.000000\n2.067461 3.580948 0.000000\n0.000000 0.000000 2.552202\nAl Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.500000 Fe\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 6.093348966420929,
"density_atomic": 0.0793854432396159,
"volume": 37.79030358178945,
"volume_molar": 7.58595091775561,
"formula_full": "Al1 Fe2",
"formula_reduced": "AlFe2",
"formula_anonymous": "AB2",
"energy": -21.10963092,
"energy_per_atom": -7.0365436400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.10963092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.477797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.997000Z",
"spacegroup": 191
}
]
}