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{
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{
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"structure_string": "Rb1 Li1 Mg30 O31\n1.0\n8.595372 0.000000 0.000000\n0.000000 8.641972 0.000000\n0.000000 0.000000 8.679730\nRb Li Mg O\n1 1 30 31\ndirect\n0.500000 0.991380 0.500000 Rb\n0.000000 0.994668 0.000000 Li\n0.000000 0.977795 0.500000 Mg\n0.500000 0.998514 0.000000 Mg\n0.000000 0.501335 0.000000 Mg\n0.000000 0.519513 0.500000 Mg\n0.500000 0.501100 0.000000 Mg\n0.500000 0.497330 0.500000 Mg\n0.755829 0.002566 0.757171 Mg\n0.755829 0.002566 0.242829 Mg\n0.244171 0.002566 0.757171 Mg\n0.244171 0.002566 0.242829 Mg\n0.751324 0.498532 0.751792 Mg\n0.751324 0.498532 0.248208 Mg\n0.248676 0.498532 0.751792 Mg\n0.248676 0.498532 0.248208 Mg\n0.000000 0.242628 0.774730 Mg\n0.000000 0.242628 0.225270 Mg\n0.500000 0.250723 0.758169 Mg\n0.500000 0.250723 0.241831 Mg\n0.000000 0.755721 0.757174 Mg\n0.000000 0.755721 0.242826 Mg\n0.500000 0.747316 0.755426 Mg\n0.500000 0.747316 0.244574 Mg\n0.749439 0.247419 0.000000 Mg\n0.730200 0.251917 0.500000 Mg\n0.250561 0.247419 0.000000 Mg\n0.269800 0.251917 0.500000 Mg\n0.752018 0.754285 0.000000 Mg\n0.748883 0.742413 0.500000 Mg\n0.247982 0.754285 0.000000 Mg\n0.251117 0.742413 0.500000 Mg\n0.000000 0.260872 0.000000 O\n0.500000 0.257847 0.000000 O\n0.500000 0.276176 0.500000 O\n0.000000 0.740146 0.000000 O\n0.000000 0.747567 0.500000 O\n0.500000 0.743833 0.000000 O\n0.500000 0.716172 0.500000 O\n0.754407 0.251633 0.747697 O\n0.754407 0.251633 0.252303 O\n0.245593 0.251633 0.747697 O\n0.245593 0.251633 0.252303 O\n0.750843 0.750673 0.745684 O\n0.750843 0.750673 0.254316 O\n0.249157 0.750673 0.745684 O\n0.249157 0.750673 0.254316 O\n0.000000 0.002538 0.746996 O\n0.000000 0.002538 0.253004 O\n0.500000 0.003319 0.777906 O\n0.500000 0.003319 0.222094 O\n0.000000 0.493029 0.743313 O\n0.000000 0.493029 0.256687 O\n0.500000 0.498165 0.753963 O\n0.500000 0.498165 0.246037 O\n0.751012 0.000994 0.000000 O\n0.783254 0.023350 0.500000 O\n0.248988 0.000994 0.000000 O\n0.216746 0.023350 0.500000 O\n0.751795 0.500597 0.000000 O\n0.762205 0.491653 0.500000 O\n0.248205 0.500597 0.000000 O\n0.237795 0.491653 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.3933544392896584,
"density_atomic": 0.09771400216928612,
"volume": 644.7387129927877,
"volume_molar": 6.163027433434617,
"formula_full": "Rb1 Li1 Mg30 O31",
"formula_reduced": "RbLiMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -385.28562816,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.98862816,
"band_gap": 2.1476,
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"is_magnetic": false,
"total_magnetization": 7.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.700000Z",
"spacegroup": 25
},
{
"id": "mp-1040210",
"created_at": "2022-09-04T14:46:03.091717Z",
"structure_string": "K1 Hf1 Mg30 O31\n1.0\n8.632207 0.000000 0.000000\n0.000000 8.653550 0.000000\n0.000000 0.000000 8.654762\nK Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.000141 0.000000 K\n0.500000 0.000544 0.500000 Hf\n0.500000 0.002787 0.000000 Mg\n0.000000 0.000093 0.500000 Mg\n0.000000 0.499618 0.000000 Mg\n0.500000 0.498595 0.000000 Mg\n0.000000 0.499933 0.500000 Mg\n0.500000 0.499355 0.500000 Mg\n0.245577 0.999868 0.243915 Mg\n0.754423 0.999868 0.243915 Mg\n0.245577 0.999868 0.756085 Mg\n0.754423 0.999868 0.756085 Mg\n0.248906 0.500055 0.248230 Mg\n0.751094 0.500055 0.248230 Mg\n0.248906 0.500055 0.751770 Mg\n0.751094 0.500055 0.751770 Mg\n0.248238 0.747402 0.000000 Mg\n0.751762 0.747402 0.000000 Mg\n0.243424 0.743574 0.500000 Mg\n0.756576 0.743574 0.500000 Mg\n0.249755 0.252275 0.000000 Mg\n0.750245 0.252275 0.000000 Mg\n0.243933 0.256485 0.500000 Mg\n0.756067 0.256485 0.500000 Mg\n0.000000 0.747857 0.250535 Mg\n0.500000 0.745163 0.246217 Mg\n0.000000 0.747857 0.749465 Mg\n0.500000 0.745163 0.753783 Mg\n0.000000 0.252181 0.249954 Mg\n0.500000 0.254124 0.245081 Mg\n0.000000 0.252181 0.750046 Mg\n0.500000 0.254124 0.754919 Mg\n0.000000 0.726449 0.000000 O\n0.000000 0.747111 0.500000 O\n0.500000 0.749438 0.500000 O\n0.000000 0.273465 0.000000 O\n0.500000 0.253872 0.000000 O\n0.000000 0.252895 0.500000 O\n0.500000 0.250802 0.500000 O\n0.249414 0.751443 0.252104 O\n0.750586 0.751443 0.252104 O\n0.249414 0.751443 0.747896 O\n0.750586 0.751443 0.747896 O\n0.250604 0.248453 0.250876 O\n0.749396 0.248453 0.250876 O\n0.250604 0.248453 0.749124 O\n0.749396 0.248453 0.749124 O\n0.273837 0.999845 0.000000 O\n0.726163 0.999845 0.000000 O\n0.258063 0.999913 0.500000 O\n0.741937 0.999913 0.500000 O\n0.253897 0.499066 0.000000 O\n0.746103 0.499066 0.000000 O\n0.251717 0.500046 0.500000 O\n0.748283 0.500046 0.500000 O\n0.000000 0.000040 0.274503 O\n0.500000 0.001197 0.252776 O\n0.000000 0.000040 0.725497 O\n0.500000 0.001197 0.747224 O\n0.000000 0.500005 0.255085 O\n0.500000 0.498641 0.253004 O\n0.000000 0.500005 0.744915 O\n0.500000 0.498641 0.746996 O\n",
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"nelements": 4,
"elements": [
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"Hf",
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"O"
],
"chemical_system": "Hf-K-Mg-O",
"density": 3.70561056893131,
"density_atomic": 0.09744717790297529,
"volume": 646.504099510474,
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"formula_full": "K1 Hf1 Mg30 O31",
"formula_reduced": "KHfMg30O31",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:19.066000Z",
"spacegroup": 25
}
]
}