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{
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{
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"structure_string": "Mg12 Si10\n1.0\n4.627078 0.000000 0.000000\n1.976339 8.078759 0.000000\n1.598660 1.767506 11.573660\nMg Si\n12 10\ndirect\n0.994996 0.369094 0.901402 Mg\n0.098126 0.635304 0.643031 Mg\n0.156751 0.718742 0.376369 Mg\n0.859514 0.761526 0.909238 Mg\n0.586013 0.341352 0.711951 Mg\n0.734618 0.779719 0.170597 Mg\n0.194738 0.298007 0.346665 Mg\n0.715632 0.138541 0.500353 Mg\n0.064838 0.025819 0.729893 Mg\n0.576888 0.209459 0.124782 Mg\n0.391582 0.595445 0.057425 Mg\n0.198654 0.984661 0.016908 Mg\n0.137533 0.307911 0.583799 Si\n0.574717 0.985448 0.330302 Si\n0.080173 0.021812 0.249378 Si\n0.465100 0.622433 0.817547 Si\n0.619325 0.873518 0.689143 Si\n0.534253 0.798552 0.511436 Si\n0.955919 0.432867 0.130172 Si\n0.765543 0.514988 0.483565 Si\n0.668456 0.114767 0.914457 Si\n0.623143 0.469834 0.305088 Si\n",
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"id": "mp-1038247",
"created_at": "2022-09-04T14:47:25.939500Z",
"structure_string": "Mg30 Al1 Si1 O32\n1.0\n8.490636 0.000000 0.000000\n0.000000 8.490636 0.000000\n0.000000 0.000000 8.679143\nMg Al Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248009 0.250272 Mg\n0.000000 0.248009 0.749728 Mg\n0.000000 0.751991 0.250272 Mg\n0.000000 0.751991 0.749728 Mg\n0.500000 0.249538 0.250253 Mg\n0.500000 0.249538 0.749747 Mg\n0.500000 0.750462 0.250253 Mg\n0.500000 0.750462 0.749747 Mg\n0.248009 0.000000 0.250272 Mg\n0.248009 0.000000 0.749728 Mg\n0.249538 0.500000 0.250253 Mg\n0.249538 0.500000 0.749747 Mg\n0.751991 0.000000 0.250272 Mg\n0.751991 0.000000 0.749728 Mg\n0.750462 0.500000 0.250253 Mg\n0.750462 0.500000 0.749747 Mg\n0.250169 0.250169 0.000000 Mg\n0.250955 0.250955 0.500000 Mg\n0.250169 0.749831 0.000000 Mg\n0.250955 0.749045 0.500000 Mg\n0.749831 0.250169 0.000000 Mg\n0.749045 0.250955 0.500000 Mg\n0.749831 0.749831 0.000000 Mg\n0.749045 0.749045 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Si\n0.244424 0.000000 0.000000 O\n0.261874 0.000000 0.500000 O\n0.249322 0.500000 0.000000 O\n0.251528 0.500000 0.500000 O\n0.755576 0.000000 0.000000 O\n0.738126 0.000000 0.500000 O\n0.750678 0.500000 0.000000 O\n0.748472 0.500000 0.500000 O\n0.249525 0.249525 0.250368 O\n0.249525 0.249525 0.749632 O\n0.249525 0.750475 0.250368 O\n0.249525 0.750475 0.749632 O\n0.750475 0.249525 0.250368 O\n0.750475 0.249525 0.749632 O\n0.750475 0.750475 0.250368 O\n0.750475 0.750475 0.749632 O\n0.000000 0.000000 0.203543 O\n0.000000 0.000000 0.796457 O\n0.000000 0.500000 0.246210 O\n0.000000 0.500000 0.753790 O\n0.500000 0.000000 0.246210 O\n0.500000 0.000000 0.753790 O\n0.500000 0.500000 0.248717 O\n0.500000 0.500000 0.751283 O\n0.000000 0.244424 0.000000 O\n0.000000 0.261874 0.500000 O\n0.000000 0.755576 0.000000 O\n0.000000 0.738126 0.500000 O\n0.500000 0.249322 0.000000 O\n0.500000 0.251528 0.500000 O\n0.500000 0.750678 0.000000 O\n0.500000 0.748472 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-O-Si",
"density": 3.440036898496582,
"density_atomic": 0.10228752833903706,
"volume": 625.6872273603957,
"volume_molar": 5.887463367028791,
"formula_full": "Mg30 Al1 Si1 O32",
"formula_reduced": "Mg30AlSiO32",
"formula_anonymous": "ABC30D32",
"energy": -403.84098598,
"energy_per_atom": -6.3100154059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.85698598,
"band_gap": 0.3338000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0013191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.954000Z",
"spacegroup": 123
}
]
}