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{
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{
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{
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{
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{
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"structure_string": "Ca6 Bi4 O14\n1.0\n2.948871 -10.218491 0.000000\n2.948871 10.218491 0.000000\n0.000000 0.000000 6.084051\nCa Bi O\n6 4 14\ndirect\n0.234479 0.234479 0.300683 Ca\n0.765521 0.765521 0.800683 Ca\n0.041311 0.434179 0.185091 Ca\n0.958689 0.565821 0.685091 Ca\n0.434179 0.041311 0.185091 Ca\n0.565821 0.958689 0.685091 Ca\n0.850514 0.642796 0.248800 Bi\n0.149486 0.357204 0.748800 Bi\n0.357204 0.149486 0.748800 Bi\n0.642796 0.850514 0.248800 Bi\n0.665421 0.075839 0.308779 O\n0.334579 0.924161 0.808779 O\n0.924161 0.334579 0.808779 O\n0.075839 0.665421 0.308779 O\n0.421305 0.691809 0.949373 O\n0.578695 0.308191 0.449373 O\n0.308191 0.578695 0.449373 O\n0.691809 0.421305 0.949373 O\n0.985528 0.139480 0.061706 O\n0.014472 0.860520 0.561706 O\n0.610633 0.610633 0.171816 O\n0.389367 0.389367 0.671816 O\n0.139480 0.985528 0.061706 O\n0.860520 0.014472 0.561706 O\n",
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.26724452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.384000Z",
"spacegroup": 225
},
{
"id": "mp-1176290",
"created_at": "2022-09-04T14:40:54.470427Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.906753 0.000000 0.000000\n1.443837 6.428007 0.000000\n0.198399 0.485992 15.393322\nLi Mn Co O\n9 2 5 16\ndirect\n0.954364 0.110802 0.816267 Li\n0.180079 0.624534 0.564386 Li\n0.442695 0.126561 0.311254 Li\n0.574564 0.869416 0.691098 Li\n0.813891 0.376774 0.433745 Li\n0.077796 0.875133 0.188901 Li\n0.672595 0.629197 0.056310 Li\n0.302954 0.387654 0.934431 Li\n0.627742 0.745494 0.877262 Li\n0.993169 0.987936 0.996871 Mn\n0.875643 0.249024 0.626964 Mn\n0.238547 0.526020 0.758930 Co\n0.497399 0.996393 0.498263 Co\n0.761703 0.503528 0.250068 Co\n0.127478 0.753504 0.374861 Co\n0.367818 0.253455 0.123653 Co\n0.464715 0.055237 0.917910 O\n0.736842 0.532905 0.659911 O\n0.964731 0.056032 0.409461 O\n0.105394 0.798884 0.777339 O\n0.351471 0.303068 0.542645 O\n0.622061 0.808289 0.286371 O\n0.211245 0.554402 0.163070 O\n0.822369 0.294091 0.035723 O\n0.400132 0.191541 0.706829 O\n0.638712 0.693971 0.464233 O\n0.920037 0.197476 0.211812 O\n0.020945 0.957999 0.590298 O\n0.308001 0.448754 0.339241 O\n0.507529 0.949390 0.083747 O\n0.135581 0.711322 0.972515 O\n0.781800 0.431215 0.835625 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.174182665889974,
"density_atomic": 0.11125848805577604,
"volume": 287.61850497157377,
"volume_molar": 5.412747256623678,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.58119304,
"energy_per_atom": -6.5181622825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.06319304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9977178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.499000Z",
"spacegroup": 1
}
]
}