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"structure_string": "Mg30 Mn1 Cd1 O32\n1.0\n8.580883 0.000000 0.000000\n0.000000 8.580883 0.000000\n0.000000 0.000000 8.585976\nMg Mn Cd 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 0.253563 0.248584 Mg\n0.000000 0.253563 0.751416 Mg\n0.000000 0.746437 0.248584 Mg\n0.000000 0.746437 0.751416 Mg\n0.500000 0.250141 0.249732 Mg\n0.500000 0.250141 0.750268 Mg\n0.500000 0.749859 0.249732 Mg\n0.500000 0.749859 0.750268 Mg\n0.253563 0.000000 0.248584 Mg\n0.253563 0.000000 0.751416 Mg\n0.250141 0.500000 0.249732 Mg\n0.250141 0.500000 0.750268 Mg\n0.746437 0.000000 0.248584 Mg\n0.746437 0.000000 0.751416 Mg\n0.749859 0.500000 0.249732 Mg\n0.749859 0.500000 0.750268 Mg\n0.250946 0.250946 0.000000 Mg\n0.252300 0.252300 0.500000 Mg\n0.250946 0.749054 0.000000 Mg\n0.252300 0.747700 0.500000 Mg\n0.749054 0.250946 0.000000 Mg\n0.747700 0.252300 0.500000 Mg\n0.749054 0.749054 0.000000 Mg\n0.747700 0.747700 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cd\n0.258258 0.000000 0.000000 O\n0.264759 0.000000 0.500000 O\n0.251318 0.500000 0.000000 O\n0.252143 0.500000 0.500000 O\n0.741742 0.000000 0.000000 O\n0.735241 0.000000 0.500000 O\n0.748682 0.500000 0.000000 O\n0.747857 0.500000 0.500000 O\n0.249355 0.249355 0.250074 O\n0.249355 0.249355 0.749926 O\n0.249355 0.750645 0.250074 O\n0.249355 0.750645 0.749926 O\n0.750645 0.249355 0.250074 O\n0.750645 0.249355 0.749926 O\n0.750645 0.750645 0.250074 O\n0.750645 0.750645 0.749926 O\n0.000000 0.000000 0.242127 O\n0.000000 0.000000 0.757873 O\n0.000000 0.500000 0.248772 O\n0.000000 0.500000 0.751228 O\n0.500000 0.000000 0.248772 O\n0.500000 0.000000 0.751228 O\n0.500000 0.500000 0.249558 O\n0.500000 0.500000 0.750442 O\n0.000000 0.258258 0.000000 O\n0.000000 0.264759 0.500000 O\n0.000000 0.741742 0.000000 O\n0.000000 0.735241 0.500000 O\n0.500000 0.251318 0.000000 O\n0.500000 0.252143 0.500000 O\n0.500000 0.748682 0.000000 O\n0.500000 0.747857 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Cd-Mg-Mn-O",
"density": 3.6995261643764508,
"density_atomic": 0.10123398735266469,
"volume": 632.1987474132163,
"volume_molar": 5.948734133153241,
"formula_full": "Mg30 Mn1 Cd1 O32",
"formula_reduced": "Mg30MnCdO32",
"formula_anonymous": "ABC30D32",
"energy": -405.21128602,
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"formation_energy": null,
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"band_gap": 2.2454,
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"updated_at": "2021-11-28T01:36:59.328000Z",
"spacegroup": 123
},
{
"id": "mp-1038234",
"created_at": "2022-09-04T14:45:09.339140Z",
"structure_string": "K1 Mg30 Al1 O32\n1.0\n8.564522 0.000000 0.000000\n0.000000 8.564522 0.000000\n0.000000 0.000000 8.572669\nK Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250206 0.250206 0.000000 Mg\n0.250206 0.749794 0.000000 Mg\n0.749794 0.250206 0.000000 Mg\n0.749794 0.749794 0.000000 Mg\n0.251203 0.251203 0.500000 Mg\n0.251203 0.748797 0.500000 Mg\n0.748797 0.251203 0.500000 Mg\n0.748797 0.748797 0.500000 Mg\n0.000000 0.251461 0.250505 Mg\n0.000000 0.748539 0.250505 Mg\n0.500000 0.249831 0.251639 Mg\n0.500000 0.750169 0.251639 Mg\n0.000000 0.251461 0.749495 Mg\n0.000000 0.748539 0.749495 Mg\n0.500000 0.249831 0.748361 Mg\n0.500000 0.750169 0.748361 Mg\n0.251461 0.000000 0.250505 Mg\n0.249831 0.500000 0.251639 Mg\n0.748539 0.000000 0.250505 Mg\n0.750169 0.500000 0.251639 Mg\n0.251461 0.000000 0.749495 Mg\n0.249831 0.500000 0.748361 Mg\n0.748539 0.000000 0.749495 Mg\n0.750169 0.500000 0.748361 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.236355 O\n0.000000 0.500000 0.252161 O\n0.500000 0.000000 0.252161 O\n0.500000 0.500000 0.273404 O\n0.000000 0.000000 0.763645 O\n0.000000 0.500000 0.747839 O\n0.500000 0.000000 0.747839 O\n0.500000 0.500000 0.726596 O\n0.249624 0.249624 0.249321 O\n0.249624 0.750376 0.249321 O\n0.750376 0.249624 0.249321 O\n0.750376 0.750376 0.249321 O\n0.249624 0.249624 0.750679 O\n0.249624 0.750376 0.750679 O\n0.750376 0.249624 0.750679 O\n0.750376 0.750376 0.750679 O\n0.000000 0.230317 0.000000 O\n0.000000 0.769683 0.000000 O\n0.500000 0.224944 0.000000 O\n0.500000 0.775056 0.000000 O\n0.000000 0.246279 0.500000 O\n0.000000 0.753721 0.500000 O\n0.500000 0.244915 0.500000 O\n0.500000 0.755085 0.500000 O\n0.230317 0.000000 0.000000 O\n0.224944 0.500000 0.000000 O\n0.769683 0.000000 0.000000 O\n0.775056 0.500000 0.000000 O\n0.246279 0.000000 0.500000 O\n0.244915 0.500000 0.500000 O\n0.753721 0.000000 0.500000 O\n0.755085 0.500000 0.500000 O\n",
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"elements": [
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"Mg",
"Al",
"O"
],
"chemical_system": "Al-K-Mg-O",
"density": 3.452012479447273,
"density_atomic": 0.10177887823045885,
"volume": 628.814161766297,
"volume_molar": 5.916886553184455,
"formula_full": "K1 Mg30 Al1 O32",
"formula_reduced": "KMg30AlO32",
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"updated_at": "2021-11-28T01:36:52.603000Z",
"spacegroup": 123
}
]
}