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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:27.759280Z",
"structure_string": "Fe2 Bi2 O6\n1.0\n4.867486 -2.781048 0.000000\n4.867486 2.781048 0.000000\n3.278528 0.000000 4.547296\nFe Bi O\n2 2 6\ndirect\n0.297604 0.297604 0.297604 Fe\n0.791829 0.791829 0.791829 Fe\n0.073737 0.073737 0.073737 Bi\n0.571041 0.571041 0.571041 Bi\n0.476498 0.012186 0.611655 O\n0.520473 0.966358 0.108066 O\n0.012186 0.611655 0.476498 O\n0.611655 0.476498 0.012186 O\n0.108066 0.520473 0.966358 O\n0.966358 0.108066 0.520473 O\n",
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"id": "mp-1199561",
"created_at": "2022-09-04T14:48:28.275616Z",
"structure_string": "Fe8 Si8 O24\n1.0\n9.226737 0.000000 0.000000\n0.000000 5.315424 0.000000\n0.000000 2.170403 9.338337\nFe Si O\n8 8 24\ndirect\n0.846319 0.522297 0.747692 Fe\n0.346319 0.977703 0.252308 Fe\n0.153681 0.477703 0.252308 Fe\n0.653681 0.022297 0.747692 Fe\n0.487663 0.526328 0.748271 Fe\n0.987663 0.973672 0.251729 Fe\n0.512337 0.473672 0.251729 Fe\n0.012337 0.026328 0.748271 Fe\n0.162168 0.256816 0.954228 Si\n0.662168 0.243184 0.045772 Si\n0.837832 0.743184 0.045772 Si\n0.337832 0.756816 0.954228 Si\n0.666048 0.809362 0.447157 Si\n0.166048 0.690638 0.552843 Si\n0.333952 0.190638 0.552843 Si\n0.833952 0.309362 0.447157 Si\n0.161620 0.192001 0.128981 O\n0.661620 0.307999 0.871019 O\n0.838380 0.807999 0.871019 O\n0.338380 0.692001 0.128981 O\n0.662448 0.731952 0.622933 O\n0.162448 0.768048 0.377067 O\n0.337552 0.268048 0.377067 O\n0.837552 0.231952 0.622933 O\n0.005276 0.289632 0.875536 O\n0.505276 0.210368 0.124464 O\n0.994724 0.710368 0.124464 O\n0.494724 0.789632 0.875536 O\n0.521067 0.751805 0.364213 O\n0.021067 0.748195 0.635787 O\n0.478933 0.248195 0.635787 O\n0.978933 0.251805 0.364213 O\n0.231688 0.010202 0.894475 O\n0.731688 0.489798 0.105525 O\n0.768312 0.989798 0.105525 O\n0.268312 0.510202 0.894475 O\n0.796241 0.625878 0.397019 O\n0.296241 0.874122 0.602981 O\n0.203759 0.374122 0.602981 O\n0.703759 0.125878 0.397019 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.826685495614563,
"density_atomic": 0.08733823158571663,
"volume": 457.98957997841615,
"volume_molar": 6.89519429310825,
"formula_full": "Fe8 Si8 O24",
"formula_reduced": "FeSiO3",
"formula_anonymous": "ABC3",
"energy": -332.99802729,
"energy_per_atom": -8.32495068225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.46202729,
"band_gap": 0.7031000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.701000Z",
"spacegroup": 14
}
]
}