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{
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{
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{
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{
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -154.09791805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0011346,
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"updated_at": "2021-11-28T01:39:04.659000Z",
"spacegroup": 227
},
{
"id": "mp-1262197",
"created_at": "2022-09-04T14:41:26.064254Z",
"structure_string": "Al4 Cr4 O14\n1.0\n5.550357 0.014271 3.263556\n1.856095 5.518736 3.284661\n-0.206718 -0.126932 6.887694\nAl Cr O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.628274 0.570666 0.677045 O\n0.371726 0.429334 0.322955 O\n0.227736 0.958513 0.098751 O\n0.123889 0.608871 0.650277 O\n0.838867 0.301192 0.016515 O\n0.852368 0.870787 0.359441 O\n0.331755 0.311298 0.014360 O\n0.422814 0.873753 0.357322 O\n0.876111 0.391129 0.349723 O\n0.668245 0.688702 0.985640 O\n0.147632 0.129213 0.640559 O\n0.772264 0.041487 0.901249 O\n0.577186 0.126247 0.642678 O\n0.161133 0.698808 0.983485 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-O",
"density": 4.149579892871564,
"density_atomic": 0.10182693073621665,
"volume": 216.05286382431723,
"volume_molar": 5.914094352505229,
"formula_full": "Al4 Cr4 O14",
"formula_reduced": "Al2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -173.32023016,
"energy_per_atom": -7.8781922799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -155.70623016,
"band_gap": 0.0925000000000002,
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"updated_at": "2021-11-28T01:35:20.118000Z",
"spacegroup": 12
},
{
"id": "mp-1228975",
"created_at": "2022-09-04T14:42:19.845714Z",
"structure_string": "Al2 Cr3 Cu1 S8\n1.0\n6.104310 -3.527560 0.000000\n6.104310 3.527560 0.000000\n4.065802 0.000000 5.759820\nAl Cr Cu S\n2 3 1 8\ndirect\n0.004955 0.004955 0.004955 Al\n0.625146 0.625146 0.625146 Al\n0.488626 0.003588 0.003588 Cr\n0.003588 0.003588 0.488626 Cr\n0.003588 0.488626 0.003588 Cr\n0.374914 0.374914 0.374914 Cu\n0.225270 0.758089 0.758089 S\n0.758089 0.758089 0.225270 S\n0.758089 0.225270 0.758089 S\n0.757875 0.757875 0.757875 S\n0.774033 0.242245 0.242245 S\n0.242245 0.242245 0.774033 S\n0.242245 0.774033 0.242245 S\n0.241337 0.241337 0.241337 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"Cr",
"Cu",
"S"
],
"chemical_system": "Al-Cr-Cu-S",
"density": 3.5480465488018478,
"density_atomic": 0.056438847730332885,
"volume": 248.05609191194992,
"volume_molar": 10.670205013351854,
"formula_full": "Al2 Cr3 Cu1 S8",
"formula_reduced": "Al2Cr3CuS8",
"formula_anonymous": "AB2C3D8",
"energy": -89.17567863000001,
"energy_per_atom": -6.369691330714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.15167863,
"band_gap": 0.1809000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0002199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.161000Z",
"spacegroup": 160
}
]
}