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{
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{
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"structure_string": "Si2 Ir1\n1.0\n0.000000 2.860171 2.860171\n2.860171 0.000000 2.860171\n2.860171 2.860171 0.000000\nSi Ir\n2 1\ndirect\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.000000 0.000000 0.000000 Ir\n",
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{
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{
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{
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{
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{
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"structure_string": "K1 Mg6 Fe1 O8\n1.0\n8.779490 0.000000 -0.000000\n-0.000000 4.410944 0.000000\n0.000000 0.000000 4.410944\nK Mg Fe O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256796 0.000000 0.500000 Mg\n0.743204 0.000000 0.500000 Mg\n0.256796 0.500000 -0.000000 Mg\n0.743204 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Fe\n0.242055 0.000000 0.000000 O\n0.757945 -0.000000 -0.000000 O\n0.275512 0.500000 0.500000 O\n0.724488 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-K-Mg-O",
"density": 3.584846278449769,
"density_atomic": 0.09366721463138929,
"volume": 170.81750602881877,
"volume_molar": 6.429294159860595,
"formula_full": "K1 Mg6 Fe1 O8",
"formula_reduced": "KMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -97.83995523,
"energy_per_atom": -6.114997201875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.08795523,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.703000Z",
"spacegroup": 123
},
{
"id": "mp-1043656",
"created_at": "2022-09-04T14:39:37.184672Z",
"structure_string": "Ca1 Bi4 O8\n1.0\n5.952783 -3.566344 0.000000\n5.952783 3.566344 0.000000\n3.816167 0.000000 5.795800\nCa Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.282791 0.751050 0.751050 O\n0.248950 0.248950 0.717209 O\n0.717209 0.248950 0.248950 O\n0.248950 0.717209 0.248950 O\n0.271075 0.271075 0.271075 O\n0.728925 0.728925 0.728925 O\n0.751050 0.282791 0.751050 O\n0.751050 0.751050 0.282791 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.7747596420006895,
"density_atomic": 0.05282708939469887,
"volume": 246.08586520582625,
"volume_molar": 11.3997209178144,
"formula_full": "Ca1 Bi4 O8",
"formula_reduced": "Ca(BiO2)4",
"formula_anonymous": "AB4C8",
"energy": -78.27660680999999,
"energy_per_atom": -6.021277446923076,
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"formation_energy": null,
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"energy_uncorrected": -72.78060681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.685000Z",
"spacegroup": 166
}
]
}