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{
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{
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"structure_string": "Ba1 Dy1 Fe4 O12\n1.0\n5.459866 0.000000 0.000000\n0.000000 5.459866 0.000000\n0.000000 -0.000000 7.651055\nBa Dy Fe O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.748412 Fe\n0.000000 0.500000 0.251588 Fe\n0.500000 0.000000 0.251588 Fe\n0.500000 0.000000 0.748412 Fe\n0.237670 0.237670 0.270420 O\n0.237670 0.237670 0.729580 O\n0.762330 0.762330 0.729580 O\n0.762330 0.762330 0.270420 O\n0.762330 0.237670 0.729580 O\n0.762330 0.237670 0.270420 O\n0.237670 0.762330 0.729580 O\n0.237670 0.762330 0.270420 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
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{
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"id": "mp-1188902",
"created_at": "2022-09-04T14:45:18.859381Z",
"structure_string": "Ca4 C4 O12\n1.0\n6.001225 0.033768 -1.790876\n-2.108962 6.139135 -0.390753\n0.078835 0.073493 6.493400\nCa C O\n4 4 12\ndirect\n0.953072 0.221777 0.309653 Ca\n0.046928 0.778223 0.690347 Ca\n0.457156 0.665331 0.235679 Ca\n0.542844 0.334669 0.764321 Ca\n0.511258 0.779522 0.742142 C\n0.488742 0.220478 0.257858 C\n0.989706 0.267952 0.772781 C\n0.010294 0.732048 0.227219 C\n0.587913 0.361265 0.148096 O\n0.412087 0.638735 0.851904 O\n0.888716 0.833701 0.302303 O\n0.111284 0.166299 0.697697 O\n0.879665 0.376175 0.640229 O\n0.120335 0.623825 0.359771 O\n0.468709 0.960516 0.734787 O\n0.531291 0.039484 0.265213 O\n0.636742 0.721598 0.633680 O\n0.363258 0.278402 0.366320 O\n0.028007 0.738136 0.037231 O\n0.971993 0.261864 0.962769 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.7583615587273767,
"density_atomic": 0.08298409471853839,
"volume": 241.01004015088765,
"volume_molar": 7.256981931809485,
"formula_full": "Ca4 C4 O12",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -157.67438224,
"energy_per_atom": -7.883719112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.43038224,
"band_gap": 5.0381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.305000Z",
"spacegroup": 2
}
]
}