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{
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{
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{
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"structure_string": "Li3 Co3 B3 O9\n1.0\n4.115312 -7.127930 0.000000\n4.115312 7.127930 0.000000\n0.000000 0.000000 3.111591\nLi Co B O\n3 3 3 9\ndirect\n0.043823 0.696162 0.000000 Li\n0.303838 0.347661 0.000000 Li\n0.652339 0.956177 0.000000 Li\n0.963059 0.319300 0.500000 Co\n0.680700 0.643759 0.500000 Co\n0.356241 0.036941 0.500000 Co\n0.000000 0.000000 0.500000 B\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.500000 B\n0.775929 0.247543 0.000000 O\n0.806414 0.917414 0.500000 O\n0.752457 0.528386 0.000000 O\n0.110999 0.193586 0.500000 O\n0.082586 0.889001 0.500000 O\n0.139286 0.586446 0.500000 O\n0.471614 0.224071 0.000000 O\n0.447160 0.860714 0.500000 O\n0.413554 0.552840 0.500000 O\n",
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"updated_at": "2021-11-28T01:35:15.145000Z",
"spacegroup": 1
},
{
"id": "mp-1080182",
"created_at": "2022-09-04T14:41:10.931774Z",
"structure_string": "Co1 Cl2 O6\n1.0\n3.673463 4.046656 0.000000\n-3.673463 4.046656 0.000000\n0.000000 1.781205 5.361358\nCo Cl O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.746532 0.746532 0.911179 Cl\n0.253468 0.253468 0.088821 Cl\n0.076996 0.774474 0.252963 O\n0.225526 0.923004 0.747037 O\n0.923004 0.225526 0.747037 O\n0.774474 0.076996 0.252963 O\n0.421162 0.421162 0.541379 O\n0.578838 0.578838 0.458621 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Co",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O",
"density": 2.3526901324743297,
"density_atomic": 0.056463233940547454,
"volume": 159.39575847668385,
"volume_molar": 10.665596601039482,
"formula_full": "Co1 Cl2 O6",
"formula_reduced": "Co(ClO3)2",
"formula_anonymous": "AB2C6",
"energy": -36.9328762,
"energy_per_atom": -4.103652911111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.3288762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4154867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.959000Z",
"spacegroup": 12
}
]
}