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{
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{
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{
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{
"id": "mp-768391",
"created_at": "2022-09-04T14:45:17.856463Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.072645 0.000000 0.000000\n-0.827182 9.764842 0.000000\n-2.486346 -1.894871 13.042530\nLi Ti Cr O\n24 7 5 36\ndirect\n0.167065 0.000738 0.833292 Li\n0.046851 0.000194 0.612361 Li\n0.000934 0.750189 0.251268 Li\n0.332459 0.750205 0.915666 Li\n0.047233 0.499954 0.112698 Li\n0.384187 0.498922 0.780271 Li\n0.160991 0.500358 0.334302 Li\n0.502292 0.498445 0.999346 Li\n0.286699 0.500413 0.553741 Li\n0.332763 0.250174 0.415843 Li\n0.493553 0.999595 0.500690 Li\n0.285107 0.000545 0.053472 Li\n0.619966 0.001124 0.721663 Li\n0.385208 0.001297 0.280660 Li\n0.711622 0.999247 0.944779 Li\n0.667549 0.749639 0.584006 Li\n0.720328 0.500164 0.447033 Li\n0.832865 0.500480 0.666724 Li\n0.616385 0.499446 0.219736 Li\n0.948506 0.500072 0.886287 Li\n0.667490 0.250023 0.083143 Li\n0.836806 0.000573 0.165972 Li\n0.001404 0.249680 0.750357 Li\n0.952501 0.998994 0.387184 Li\n0.112008 0.252766 0.975418 Ti\n0.221114 0.746776 0.694069 Ti\n0.437666 0.246797 0.639318 Ti\n0.444369 0.749788 0.138816 Ti\n0.556584 0.751065 0.361392 Ti\n0.885276 0.250869 0.525169 Ti\n0.892399 0.751685 0.026664 Ti\n0.112773 0.749995 0.474049 Cr\n0.225817 0.250545 0.198106 Cr\n0.560126 0.249453 0.860898 Cr\n0.774179 0.750404 0.806093 Cr\n0.775072 0.249651 0.301547 Cr\n0.004124 0.863663 0.928535 O\n0.065383 0.635565 0.786044 O\n0.999220 0.361585 0.425840 O\n0.143689 0.363923 0.642980 O\n0.267594 0.363464 0.881230 O\n0.332617 0.862313 0.593768 O\n0.076239 0.135965 0.282386 O\n0.190783 0.136064 0.522521 O\n0.406179 0.136011 0.951183 O\n0.143466 0.863720 0.143031 O\n0.264840 0.865746 0.381225 O\n0.484582 0.862271 0.810699 O\n0.326928 0.135571 0.736791 O\n0.189795 0.636314 0.022305 O\n0.395197 0.635631 0.453028 O\n0.522628 0.636784 0.689309 O\n0.332237 0.635971 0.238167 O\n0.663406 0.638159 0.901968 O\n0.334316 0.362909 0.098063 O\n0.669448 0.361552 0.765818 O\n0.468296 0.362218 0.307578 O\n0.597719 0.366362 0.548513 O\n0.813432 0.364653 0.978737 O\n0.668570 0.863933 0.262453 O\n0.532413 0.138275 0.192344 O\n0.736125 0.133904 0.617474 O\n0.847693 0.137882 0.856395 O\n0.596536 0.866312 0.047887 O\n0.816392 0.861337 0.477867 O\n0.928221 0.864458 0.715455 O\n0.664961 0.137895 0.401966 O\n0.735796 0.634106 0.117493 O\n0.857978 0.637348 0.357489 O\n0.997575 0.636064 0.571540 O\n0.923967 0.364406 0.216818 O\n0.003512 0.137406 0.073062 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.4380935236846235,
"density_atomic": 0.11144766183701248,
"volume": 646.0431633397296,
"volume_molar": 5.403559537038228,
"formula_full": "Li24 Ti7 Cr5 O36",
"formula_reduced": "Li24Ti7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -519.50466362,
"energy_per_atom": -7.215342550277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.77766362,
"band_gap": 1.2749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.363000Z",
"spacegroup": 1
}
]
}