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{
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"structure_string": "Co4 B8 O16\n1.0\n0.001589 -0.000048 4.456338\n-4.487095 2.838568 1.465511\n-4.486636 -8.515040 1.465635\nCo B O\n4 8 16\ndirect\n0.750021 0.329547 0.670498 Co\n0.249979 0.670457 0.329497 Co\n0.750031 0.829407 0.170556 Co\n0.249969 0.170594 0.829443 Co\n0.124266 0.226374 0.147138 B\n0.124224 0.726328 0.647173 B\n0.375801 0.166058 0.460412 B\n0.375748 0.666151 0.960396 B\n0.875774 0.273670 0.352826 B\n0.875734 0.773624 0.852862 B\n0.624252 0.333850 0.039605 B\n0.624201 0.833944 0.539589 B\n0.479172 0.608960 0.100832 O\n0.479129 0.108919 0.600812 O\n0.020836 0.044254 0.245969 O\n0.020897 0.544289 0.745934 O\n0.520870 0.891081 0.399188 O\n0.520827 0.391039 0.899167 O\n0.979104 0.455711 0.254067 O\n0.979165 0.955746 0.754031 O\n0.465621 0.165764 0.112908 O\n0.465687 0.665641 0.612923 O\n0.034297 0.247784 0.473644 O\n0.034344 0.747776 0.973577 O\n0.534314 0.334355 0.387078 O\n0.534379 0.834235 0.887092 O\n0.965655 0.252224 0.026423 O\n0.965703 0.752216 0.526358 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"B",
"O"
],
"chemical_system": "B-Co-O",
"density": 4.228816395949174,
"density_atomic": 0.12332220428793339,
"volume": 227.04751477378267,
"volume_molar": 4.883257475628209,
"formula_full": "Co4 B8 O16",
"formula_reduced": "Co(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -227.4119057,
"energy_per_atom": -8.121853775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.8679057,
"band_gap": 2.0693999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.461000Z",
"spacegroup": 15
},
{
"id": "mp-642660",
"created_at": "2022-09-04T14:43:25.038188Z",
"structure_string": "Mg4 Co2 H10\n1.0\n4.451435 0.000000 0.000000\n0.000000 4.451435 0.000000\n0.000000 0.000000 6.546652\nMg Co H\n4 2 10\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.743144 Co\n0.500000 0.000000 0.256856 Co\n0.000000 0.500000 0.503736 H\n0.500000 0.000000 0.496264 H\n0.241031 0.741031 0.774018 H\n0.758969 0.741031 0.774018 H\n0.241031 0.258969 0.774018 H\n0.758969 0.258969 0.774018 H\n0.258969 0.758969 0.225982 H\n0.741031 0.758969 0.225982 H\n0.258969 0.241031 0.225982 H\n0.741031 0.241031 0.225982 H\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Co",
"H"
],
"chemical_system": "Co-H-Mg",
"density": 2.8822535123368396,
"density_atomic": 0.1233390657669279,
"volume": 129.72370027704747,
"volume_molar": 4.882589893602693,
"formula_full": "Mg4 Co2 H10",
"formula_reduced": "Mg2CoH5",
"formula_anonymous": "AB2C5",
"energy": -60.40627807,
"energy_per_atom": -3.775392379375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.61627807,
"band_gap": 0.1497000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.715000Z",
"spacegroup": 129
}
]
}