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{
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{
"id": "mp-641621",
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"structure_string": "U4 Ga12 Co1\n1.0\n-4.279150 4.279150 4.279150\n4.279150 -4.279150 4.279150\n4.279150 4.279150 -4.279150\nU Ga Co\n4 12 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Ga\n0.000000 0.281584 0.281584 Ga\n0.281584 0.281584 0.000000 Ga\n0.718416 0.000000 0.718416 Ga\n0.500000 0.250000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.250000 0.500000 0.750000 Ga\n0.281584 0.000000 0.281584 Ga\n0.500000 0.750000 0.250000 Ga\n0.718416 0.718416 0.000000 Ga\n0.000000 0.718416 0.718416 Ga\n0.000000 0.000000 0.000000 Co\n",
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{
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{
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{
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"created_at": "2022-09-04T14:42:05.372008Z",
"structure_string": "Lu4 Ga12 Ni1\n1.0\n-4.263342 4.263342 4.263342\n4.263342 -4.263342 4.263342\n4.263342 4.263342 -4.263342\nLu Ga Ni\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.711388 0.711388 0.000000 Ga\n0.288612 0.000000 0.288612 Ga\n0.000000 0.288612 0.288612 Ga\n0.288612 0.288612 0.000000 Ga\n0.711388 0.000000 0.711388 Ga\n0.000000 0.711388 0.711388 Ga\n0.000000 0.000000 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:42:06.020732Z",
"structure_string": "Sn14 Ir6\n1.0\n-4.760789 4.760789 4.760789\n4.760789 -4.760789 4.760789\n4.760789 4.760789 -4.760789\nSn Ir\n14 6\ndirect\n0.000000 0.000000 0.670240 Sn\n0.329760 0.000000 0.000000 Sn\n0.670240 0.670240 0.670240 Sn\n0.000000 0.329760 0.000000 Sn\n0.329760 0.329760 0.329760 Sn\n0.000000 0.670240 0.000000 Sn\n0.250000 0.750000 0.500000 Sn\n0.750000 0.250000 0.500000 Sn\n0.750000 0.500000 0.250000 Sn\n0.250000 0.500000 0.750000 Sn\n0.500000 0.750000 0.250000 Sn\n0.500000 0.250000 0.750000 Sn\n0.000000 0.000000 0.329760 Sn\n0.670240 0.000000 0.000000 Sn\n0.657807 0.000000 0.657807 Ir\n0.657807 0.657807 0.000000 Ir\n0.342193 0.342193 0.000000 Ir\n0.000000 0.657807 0.657807 Ir\n0.000000 0.342193 0.342193 Ir\n0.342193 0.000000 0.342193 Ir\n",
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{
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"structure_string": "Ba4 Li1 Sb3 O12\n1.0\n-4.174354 4.174354 4.174354\n4.174354 -4.174354 4.174354\n4.174354 4.174354 -4.174354\nBa Li Sb O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.250000 0.750000 0.500000 O\n0.731374 0.000000 0.731374 O\n0.000000 0.731374 0.731374 O\n0.000000 0.268626 0.268626 O\n0.268626 0.268626 0.000000 O\n0.268626 0.000000 0.268626 O\n0.731374 0.731374 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
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{
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{
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"id": "mp-1210303",
"created_at": "2022-09-04T14:42:15.452901Z",
"structure_string": "Na6 Al8 O16\n1.0\n-5.252323 5.252323 5.252323\n5.252323 -5.252323 5.252323\n5.252323 5.252323 -5.252323\nNa Al O\n6 8 16\ndirect\n0.500000 0.750000 0.250000 Na\n0.500000 0.250000 0.750000 Na\n0.250000 0.500000 0.750000 Na\n0.750000 0.500000 0.250000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.312518 0.312518 0.312518 Al\n0.687482 0.687482 0.687482 Al\n0.000000 0.000000 0.687482 Al\n0.000000 0.687482 0.000000 Al\n0.000000 0.000000 0.312518 Al\n0.000000 0.312518 0.000000 Al\n0.687482 0.000000 0.000000 Al\n0.312518 0.000000 0.000000 Al\n0.398083 0.199042 0.199042 O\n0.601917 0.800958 0.800958 O\n0.000000 0.199042 0.800958 O\n0.000000 0.800958 0.199042 O\n0.199042 0.398083 0.199042 O\n0.800958 0.000000 0.199042 O\n0.800958 0.601917 0.800958 O\n0.199042 0.000000 0.800958 O\n0.199042 0.199042 0.398083 O\n0.800958 0.800958 0.601917 O\n0.800958 0.199042 0.000000 O\n0.199042 0.800958 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Al",
"O"
],
"chemical_system": "Al-Na-O",
"density": 1.7470645352716847,
"density_atomic": 0.0517615157900314,
"volume": 579.5811722688695,
"volume_molar": 11.634398004163137,
"formula_full": "Na6 Al8 O16",
"formula_reduced": "Na3Al4O8",
"formula_anonymous": "A3B4C8",
"energy": -192.55768842,
"energy_per_atom": -6.418589614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.56568842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0055856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.985000Z",
"spacegroup": 229
}
]
}