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{
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{
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"structure_string": "Ga1 Cu1 Au2\n1.0\n-4.917434 5.218970 7.374507\n4.917434 -5.218970 7.374507\n4.917434 5.218970 -7.374507\nGa Cu Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.000000 0.249736 0.249736 Au\n0.000000 0.750264 0.750264 Au\n",
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{
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"id": "mp-600063",
"created_at": "2022-09-04T14:44:16.149037Z",
"structure_string": "Si24 O48\n1.0\n9.182050 -10.312219 0.000000\n9.182050 10.312219 0.000000\n0.000000 0.000000 7.575625\nSi O\n24 48\ndirect\n0.232204 0.379378 0.043628 Si\n0.379378 0.232204 0.956372 Si\n0.620622 0.767796 0.456372 Si\n0.767796 0.620622 0.543628 Si\n0.767796 0.620622 0.956372 Si\n0.620622 0.767796 0.043628 Si\n0.379378 0.232204 0.543628 Si\n0.232204 0.379378 0.456372 Si\n0.992292 0.613946 0.043764 Si\n0.613946 0.992292 0.956236 Si\n0.386054 0.007708 0.456236 Si\n0.007708 0.386054 0.543764 Si\n0.007708 0.386054 0.956236 Si\n0.386054 0.007708 0.043764 Si\n0.613946 0.992292 0.543764 Si\n0.992292 0.613946 0.456236 Si\n0.705471 0.463916 0.250000 Si\n0.463916 0.705471 0.750000 Si\n0.536084 0.294529 0.250000 Si\n0.294529 0.536084 0.750000 Si\n0.862135 0.307160 0.250000 Si\n0.307160 0.862135 0.750000 Si\n0.692840 0.137865 0.250000 Si\n0.137865 0.692840 0.750000 Si\n0.279621 0.279621 0.000000 O\n0.720379 0.720379 0.500000 O\n0.720379 0.720379 0.000000 O\n0.279621 0.279621 0.500000 O\n0.248450 0.408713 0.250000 O\n0.408713 0.248450 0.750000 O\n0.591287 0.751550 0.250000 O\n0.751550 0.591287 0.750000 O\n0.284759 0.469170 0.926688 O\n0.469170 0.284759 0.073312 O\n0.530830 0.715241 0.573312 O\n0.715241 0.530830 0.426688 O\n0.715241 0.530830 0.073312 O\n0.530830 0.715241 0.926688 O\n0.469170 0.284759 0.426688 O\n0.284759 0.469170 0.573312 O\n0.116695 0.359635 0.998886 O\n0.359635 0.116695 0.001114 O\n0.640365 0.883305 0.501114 O\n0.883305 0.640365 0.498886 O\n0.883305 0.640365 0.001114 O\n0.640365 0.883305 0.998886 O\n0.359635 0.116695 0.498886 O\n0.116695 0.359635 0.501114 O\n0.017779 0.635509 0.250000 O\n0.635509 0.017779 0.750000 O\n0.364491 0.982221 0.250000 O\n0.982221 0.364491 0.750000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.070394 0.682979 0.926269 O\n0.682979 0.070394 0.073731 O\n0.317021 0.929606 0.573731 O\n0.929606 0.317021 0.426269 O\n0.929606 0.317021 0.073731 O\n0.317021 0.929606 0.926269 O\n0.682979 0.070394 0.426269 O\n0.070394 0.682979 0.573731 O\n0.598807 0.401193 0.250000 O\n0.401193 0.598807 0.750000 O\n0.790727 0.392543 0.250000 O\n0.392543 0.790727 0.750000 O\n0.607457 0.209273 0.250000 O\n0.209273 0.607457 0.750000 O\n0.799461 0.200539 0.250000 O\n0.200539 0.799461 0.750000 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6690951682804045,
"density_atomic": 0.050187117343602615,
"volume": 1434.6311127426786,
"volume_molar": 11.999375693905332,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -602.10622798,
"energy_per_atom": -8.362586499722221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.13022798,
"band_gap": 5.6966,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.792000Z",
"spacegroup": 63
},
{
"id": "mp-752558",
"created_at": "2022-09-04T14:44:16.166438Z",
"structure_string": "Na2 Ni1 O2\n1.0\n-1.434825 2.275527 4.824044\n1.434825 -2.275527 4.824044\n1.434825 2.275527 -4.824044\nNa Ni O\n2 1 2\ndirect\n0.321142 0.321142 0.000000 Na\n0.678858 0.678858 0.000000 Na\n0.000000 0.000000 0.000000 Ni\n0.130784 0.630784 0.500000 O\n0.869216 0.369216 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.602264819849173,
"density_atomic": 0.07936295402396218,
"volume": 63.00168714095928,
"volume_molar": 7.588100561606773,
"formula_full": "Na2 Ni1 O2",
"formula_reduced": "Na2NiO2",
"formula_anonymous": "AB2C2",
"energy": -24.802387860000003,
"energy_per_atom": -4.960477572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.88738786,
"band_gap": 1.809,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.238000Z",
"spacegroup": 71
}
]
}