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"structure_string": "Li5 Ti6 Fe1 O16\n1.0\n5.971800 0.000000 0.000000\n0.000000 5.956294 0.000000\n0.000000 0.048507 8.454683\nLi Ti Fe O\n5 6 1 16\ndirect\n0.500000 0.502563 0.998690 Li\n0.000000 0.759971 0.117723 Li\n0.000000 0.995249 0.501591 Li\n0.500000 0.262890 0.622306 Li\n0.000000 0.234153 0.879017 Li\n0.500000 0.006388 0.991810 Ti\n0.758734 0.248505 0.246461 Ti\n0.241266 0.248505 0.246461 Ti\n0.000000 0.478640 0.505281 Ti\n0.248616 0.748525 0.758373 Ti\n0.751384 0.748525 0.758373 Ti\n0.500000 0.737187 0.384176 Fe\n0.726185 0.235821 0.023200 O\n0.273815 0.235821 0.023200 O\n0.500000 0.011397 0.247727 O\n0.500000 0.475916 0.251840 O\n0.000000 0.476915 0.258098 O\n0.000000 0.038498 0.252286 O\n0.770547 0.268680 0.480809 O\n0.229453 0.268680 0.480809 O\n0.237335 0.737864 0.509712 O\n0.762665 0.737864 0.509712 O\n0.000000 0.957598 0.742796 O\n0.000000 0.518707 0.737099 O\n0.500000 0.984557 0.762324 O\n0.500000 0.541830 0.749708 O\n0.270596 0.769374 0.980208 O\n0.729404 0.769374 0.980208 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.499315917193902,
"density_atomic": 0.09310635436122236,
"volume": 300.73135385979253,
"volume_molar": 6.468023371032285,
"formula_full": "Li5 Ti6 Fe1 O16",
"formula_reduced": "Li5Ti6FeO16",
"formula_anonymous": "AB5C6D16",
"energy": -229.51974384,
"energy_per_atom": -8.197133708571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.27174384,
"band_gap": 2.1950000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0005888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.136000Z",
"spacegroup": 6
},
{
"id": "mp-1289249",
"created_at": "2022-09-04T14:39:29.368624Z",
"structure_string": "Mn4 Si4 O12\n1.0\n5.304579 0.000008 -1.186761\n2.691905 4.671482 4.267053\n2.691892 -4.671477 4.267055\nMn Si O\n4 4 12\ndirect\n0.749986 0.260563 0.239453 Mn\n0.750158 0.898207 0.601676 Mn\n0.250000 0.739452 0.760562 Mn\n0.249978 0.101878 0.398143 Mn\n0.228657 0.209830 0.882372 Si\n0.271335 0.617625 0.290161 Si\n0.771333 0.790149 0.117629 Si\n0.728640 0.382375 0.709864 Si\n0.955609 0.361957 0.838754 O\n0.544371 0.661255 0.138048 O\n0.044364 0.638022 0.161282 O\n0.455611 0.338729 0.861991 O\n0.141954 0.136118 0.113344 O\n0.358022 0.386662 0.363891 O\n0.858010 0.863867 0.886668 O\n0.641973 0.613338 0.636139 O\n0.338798 0.032984 0.714361 O\n0.161229 0.785630 0.467010 O\n0.661205 0.967002 0.285648 O\n0.838769 0.214361 0.533004 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 3.6062093038657204,
"density_atomic": 0.08287593805671702,
"volume": 241.324568613785,
"volume_molar": 7.266452605192456,
"formula_full": "Mn4 Si4 O12",
"formula_reduced": "MnSiO3",
"formula_anonymous": "ABC3",
"energy": -173.39220894,
"energy_per_atom": -8.669610447,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -158.47620894,
"band_gap": 2.6449,
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"is_magnetic": true,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.449000Z",
"spacegroup": 15
},
{
"id": "mp-1218419",
"created_at": "2022-09-04T14:40:15.642699Z",
"structure_string": "Sr2 Ca2 Hf4 O12\n1.0\n5.706400 0.000000 0.000000\n0.000000 5.805822 0.000000\n0.000000 0.000000 8.130775\nSr Ca Hf O\n2 2 4 12\ndirect\n0.240043 0.464815 0.500000 Sr\n0.759957 0.964815 0.500000 Sr\n0.258774 0.539952 0.000000 Ca\n0.741226 0.039952 0.000000 Ca\n0.751362 0.500222 0.754544 Hf\n0.248638 0.000222 0.245456 Hf\n0.751362 0.500222 0.245456 Hf\n0.248638 0.000222 0.754544 Hf\n0.152206 0.967436 0.000000 O\n0.847794 0.467436 0.000000 O\n0.325066 0.018408 0.500000 O\n0.674934 0.518408 0.500000 O\n0.541316 0.791362 0.802830 O\n0.458684 0.291362 0.197170 O\n0.962042 0.213111 0.289539 O\n0.037958 0.713111 0.710461 O\n0.962042 0.213111 0.710461 O\n0.037958 0.713111 0.289539 O\n0.541316 0.791362 0.197170 O\n0.458684 0.291362 0.802830 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ca",
"Hf",
"O"
],
"chemical_system": "Ca-Hf-O-Sr",
"density": 7.159025380495489,
"density_atomic": 0.07424583994172157,
"volume": 269.37536184786615,
"volume_molar": 8.111081731618919,
"formula_full": "Sr2 Ca2 Hf4 O12",
"formula_reduced": "SrCaHf2O6",
"formula_anonymous": "ABC2D6",
"energy": -182.74457187,
"energy_per_atom": -9.1372285935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.50057187,
"band_gap": 4.367,
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"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.783000Z",
"spacegroup": 26
}
]
}