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{
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{
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{
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"structure_string": "Li4 Rh4 O8\n1.0\n0.000000 4.304832 4.304832\n4.304832 0.000000 4.304832\n4.304832 4.304832 0.000000\nLi Rh O\n4 4 8\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.625000 0.625000 0.625000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.625000 0.125000 0.625000 Rh\n0.397776 0.867408 0.867408 O\n0.382592 0.852224 0.382592 O\n0.867408 0.867408 0.867408 O\n0.867408 0.867408 0.397776 O\n0.867408 0.397776 0.867408 O\n0.382592 0.382592 0.852224 O\n0.852224 0.382592 0.382592 O\n0.382592 0.382592 0.382592 O\n",
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{
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"structure_string": "Nd4 Al2\n1.0\n0.000000 4.497774 4.497774\n4.497774 0.000000 4.497774\n4.497774 4.497774 0.000000\nNd Al\n4 2\ndirect\n0.625000 0.125000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.125000 0.125000 Nd\n0.125000 0.625000 0.125000 Nd\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n",
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{
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"created_at": "2022-09-04T14:46:08.197630Z",
"structure_string": "Co4 Cu2 O8\n1.0\n0.000000 4.147181 4.147181\n4.147181 0.000000 4.147181\n4.147181 4.147181 0.000000\nCo Cu O\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.386083 0.386083 0.386083 O\n0.841752 0.386083 0.386083 O\n0.386083 0.386083 0.841752 O\n0.386083 0.841752 0.386083 O\n0.863917 0.408248 0.863917 O\n0.863917 0.863917 0.408248 O\n0.408248 0.863917 0.863917 O\n0.863917 0.863917 0.863917 O\n",
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{
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"id": "mp-1204284",
"created_at": "2022-09-04T14:46:09.529110Z",
"structure_string": "U2 Al40 Cr4\n1.0\n0.000000 7.314522 7.314522\n7.314522 0.000000 7.314522\n7.314522 7.314522 0.000000\nU Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.862616 0.862616 0.137384 Al\n0.137384 0.137384 0.862616 Al\n0.862616 0.137384 0.862616 Al\n0.137384 0.862616 0.137384 Al\n0.137384 0.862616 0.862616 Al\n0.862616 0.137384 0.137384 Al\n0.387384 0.387384 0.112616 Al\n0.112616 0.112616 0.387384 Al\n0.387384 0.112616 0.387384 Al\n0.112616 0.387384 0.112616 Al\n0.112616 0.387384 0.387384 Al\n0.387384 0.112616 0.112616 Al\n0.569198 0.303759 0.303759 Al\n0.303759 0.569198 0.823283 Al\n0.303759 0.823283 0.569198 Al\n0.823283 0.303759 0.303759 Al\n0.303759 0.303759 0.569198 Al\n0.569198 0.823283 0.303759 Al\n0.823283 0.569198 0.303759 Al\n0.303759 0.303759 0.823283 Al\n0.303759 0.569198 0.303759 Al\n0.823283 0.303759 0.569198 Al\n0.569198 0.303759 0.823283 Al\n0.303759 0.823283 0.303759 Al\n0.680802 0.946241 0.946241 Al\n0.946241 0.680802 0.426717 Al\n0.946241 0.426717 0.680802 Al\n0.426717 0.946241 0.946241 Al\n0.946241 0.946241 0.680802 Al\n0.680802 0.426717 0.946241 Al\n0.426717 0.680802 0.946241 Al\n0.946241 0.946241 0.426717 Al\n0.946241 0.680802 0.946241 Al\n0.426717 0.946241 0.680802 Al\n0.680802 0.946241 0.426717 Al\n0.946241 0.426717 0.946241 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n",
"nsites": 46,
"nelements": 3,
"elements": [
"U",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-U",
"density": 3.7410058293049047,
"density_atomic": 0.05877193431821243,
"volume": 782.6865073206443,
"volume_molar": 10.246626778342806,
"formula_full": "U2 Al40 Cr4",
"formula_reduced": "U(Al10Cr)2",
"formula_anonymous": "AB2C20",
"energy": -206.18266044000003,
"energy_per_atom": -4.482231748695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.18266044000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8022812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.559000Z",
"spacegroup": 227
}
]
}