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"Sc",
"Hg",
"Br"
],
"chemical_system": "Br-Hg-Rb-Sc",
"density": 4.013413659023204,
"density_atomic": 0.02697755697154008,
"volume": 370.67848695675,
"volume_molar": 22.322780251573732,
"formula_full": "Rb2 Sc1 Hg1 Br6",
"formula_reduced": "Rb2ScHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -35.67754493,
"energy_per_atom": -3.5677544930000002,
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"is_stable": null,
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"energy_uncorrected": -32.47354493,
"band_gap": 0.0,
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"total_magnetization": 0.0052778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.038000Z",
"spacegroup": 225
},
{
"id": "mp-1040182",
"created_at": "2022-09-04T14:45:06.324136Z",
"structure_string": "K1 Mg30 C1 O32\n1.0\n8.551783 0.000000 0.000000\n0.000000 8.551783 0.000000\n0.000000 0.000000 8.579698\nK Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 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\n0.251759 0.251759 0.000000 Mg\n0.251759 0.748241 0.000000 Mg\n0.748241 0.251759 0.000000 Mg\n0.748241 0.748241 0.000000 Mg\n0.249494 0.249494 0.500000 Mg\n0.249494 0.750506 0.500000 Mg\n0.750506 0.249494 0.500000 Mg\n0.750506 0.750506 0.500000 Mg\n0.000000 0.250823 0.251769 Mg\n0.000000 0.749177 0.251769 Mg\n0.500000 0.251569 0.249617 Mg\n0.500000 0.748431 0.249617 Mg\n0.000000 0.250823 0.748231 Mg\n0.000000 0.749177 0.748231 Mg\n0.500000 0.251569 0.750382 Mg\n0.500000 0.748431 0.750382 Mg\n0.250823 0.000000 0.251769 Mg\n0.251569 0.500000 0.249617 Mg\n0.749177 0.000000 0.251769 Mg\n0.748431 0.500000 0.249617 Mg\n0.250823 0.000000 0.748231 Mg\n0.251569 0.500000 0.750382 Mg\n0.749177 0.000000 0.748231 Mg\n0.748431 0.500000 0.750382 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.273503 O\n0.000000 0.500000 0.250898 O\n0.500000 0.000000 0.250898 O\n0.500000 0.500000 0.244070 O\n0.000000 0.000000 0.726497 O\n0.000000 0.500000 0.749102 O\n0.500000 0.000000 0.749102 O\n0.500000 0.500000 0.755930 O\n0.250934 0.250934 0.248954 O\n0.250934 0.749066 0.248954 O\n0.749066 0.250934 0.248954 O\n0.749066 0.749066 0.248954 O\n0.250934 0.250934 0.751046 O\n0.250934 0.749066 0.751046 O\n0.749066 0.250934 0.751046 O\n0.749066 0.749066 0.751046 O\n0.000000 0.275458 0.000000 O\n0.000000 0.724542 0.000000 O\n0.500000 0.271639 0.000000 O\n0.500000 0.728361 0.000000 O\n0.000000 0.255521 0.500000 O\n0.000000 0.744479 0.500000 O\n0.500000 0.253819 0.500000 O\n0.500000 0.746181 0.500000 O\n0.275458 0.000000 0.000000 O\n0.271639 0.500000 0.000000 O\n0.724542 0.000000 0.000000 O\n0.728361 0.500000 0.000000 O\n0.255521 0.000000 0.500000 O\n0.253819 0.500000 0.500000 O\n0.744479 0.000000 0.500000 O\n0.746181 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"C",
"O"
],
"chemical_system": "C-K-Mg-O",
"density": 3.4198484807522185,
"density_atomic": 0.10199869806742251,
"volume": 627.4589893068551,
"volume_molar": 5.90413492927065,
"formula_full": "K1 Mg30 C1 O32",
"formula_reduced": "KMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -395.37069943,
"energy_per_atom": -6.17766717859375,
"energy_above_hull": null,
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"energy_uncorrected": -373.38669943,
"band_gap": 0.3162000000000002,
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"total_magnetization": 0.9998792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.465000Z",
"spacegroup": 123
}
]
}