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{
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{
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"structure_string": "Co4 Mo4 O16\n1.0\n4.492915 4.880154 0.000000\n-4.492915 4.880154 0.000000\n0.000000 3.168131 7.145267\nCo Mo O\n4 4 16\ndirect\n0.309533 0.309533 0.841124 Co\n0.690467 0.690467 0.158876 Co\n0.688507 0.311493 0.500000 Co\n0.311493 0.688507 0.500000 Co\n0.715687 0.715687 0.641589 Mo\n0.284313 0.284313 0.358411 Mo\n0.284626 0.715374 0.000000 Mo\n0.715374 0.284626 0.000000 Mo\n0.683701 0.991619 0.581439 O\n0.647800 0.346561 0.237968 O\n0.991246 0.319582 0.923625 O\n0.651533 0.651533 0.914796 O\n0.346561 0.647800 0.237968 O\n0.350381 0.350381 0.559444 O\n0.991619 0.683701 0.581439 O\n0.352200 0.653439 0.762032 O\n0.319582 0.991246 0.923625 O\n0.649619 0.649619 0.440556 O\n0.653439 0.352200 0.762032 O\n0.348467 0.348467 0.085204 O\n0.316299 0.008381 0.418561 O\n0.680418 0.008754 0.076375 O\n0.008381 0.316299 0.418561 O\n0.008754 0.680418 0.076375 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Mo-O",
"density": 4.63966599523415,
"density_atomic": 0.07659511186681967,
"volume": 313.33592203286,
"volume_molar": 7.862304281859451,
"formula_full": "Co4 Mo4 O16",
"formula_reduced": "CoMoO4",
"formula_anonymous": "ABC4",
"energy": -191.84828707,
"energy_per_atom": -7.993678627916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.49628707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.199000Z",
"spacegroup": 12
},
{
"id": "mp-697085",
"created_at": "2022-09-04T14:43:55.770485Z",
"structure_string": "H8 O4\n1.0\n-2.358038 2.358038 3.459068\n2.358038 -2.358038 3.459068\n2.358038 2.358038 -3.459068\nH O\n8 4\ndirect\n0.681117 0.849063 0.167947 H\n0.599063 0.931117 0.667947 H\n0.263170 0.931117 0.332053 H\n0.681117 0.513170 0.832053 H\n0.068883 0.400937 0.332053 H\n0.150937 0.318883 0.832053 H\n0.486830 0.318883 0.167947 H\n0.068883 0.736830 0.667947 H\n0.766494 0.766494 0.000000 O\n0.516494 0.016494 0.500000 O\n0.983506 0.483506 0.500000 O\n0.233506 0.233506 0.000000 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.5553545902534607,
"density_atomic": 0.15597699748416924,
"volume": 76.93442105922016,
"volume_molar": 3.8609159408977676,
"formula_full": "H8 O4",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -61.541575730000005,
"energy_per_atom": -5.128464644166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.79357573,
"band_gap": 5.2923,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.156000Z",
"spacegroup": 141
}
]
}