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{
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"id": "mp-779028",
"created_at": "2022-09-04T14:44:27.675553Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n5.295247 0.000000 0.000000\n-0.015022 9.038990 0.000000\n-2.193197 -4.479530 10.448059\nLi Mn B O\n7 8 8 24\ndirect\n0.916072 0.066359 0.160806 Li\n0.858744 0.716614 0.421623 Li\n0.419843 0.565865 0.162603 Li\n0.617325 0.448763 0.903707 Li\n0.367246 0.210423 0.422616 Li\n0.180885 0.357889 0.666498 Li\n0.127923 0.958279 0.919674 Li\n0.901318 0.720647 0.125719 Mn\n0.856477 0.360387 0.386990 Mn\n0.667377 0.129325 0.628844 Mn\n0.406765 0.227873 0.135380 Mn\n0.616382 0.774276 0.869974 Mn\n0.349147 0.848293 0.376820 Mn\n0.146800 0.670508 0.635852 Mn\n0.106543 0.280553 0.883990 Mn\n0.889322 0.387313 0.123154 B\n0.862434 0.012560 0.377045 B\n0.643318 0.475448 0.626756 B\n0.398325 0.889102 0.124550 B\n0.610078 0.105357 0.873647 B\n0.352643 0.516432 0.376165 B\n0.130854 0.997025 0.620406 B\n0.112186 0.610740 0.874736 B\n0.991472 0.133090 0.361629 O\n0.942053 0.857063 0.337581 O\n0.809970 0.280507 0.171791 O\n0.983606 0.866794 0.607690 O\n0.726971 0.496356 0.099093 O\n0.890544 0.465302 0.596555 O\n0.640586 0.882022 0.093455 O\n0.878821 0.617393 0.915413 O\n0.640782 0.041846 0.432579 O\n0.770542 0.993788 0.886415 O\n0.494538 0.629538 0.355809 O\n0.688033 0.214685 0.820944 O\n0.441126 0.362352 0.348023 O\n0.538436 0.621825 0.669495 O\n0.505229 0.335442 0.610452 O\n0.311725 0.776817 0.167823 O\n0.242365 0.007316 0.112887 O\n0.364121 0.980665 0.580593 O\n0.134573 0.381272 0.092398 O\n0.376294 0.123983 0.913760 O\n0.121924 0.552757 0.418316 O\n0.253288 0.478364 0.859947 O\n0.200832 0.736337 0.846856 O\n0.046454 0.153659 0.665968 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1829432961290958,
"density_atomic": 0.09398447348310732,
"volume": 500.0826014995736,
"volume_molar": 6.4075911018242975,
"formula_full": "Li7 Mn8 B8 O24",
"formula_reduced": "Li7Mn8(BO3)8",
"formula_anonymous": "A7B8C8D24",
"energy": -375.93065434,
"energy_per_atom": -7.9985245604255315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.09865434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.9584277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.395000Z",
"spacegroup": 1
},
{
"id": "mp-989624",
"created_at": "2022-09-04T14:44:30.886297Z",
"structure_string": "Ti4 P4 N12\n1.0\n4.357246 4.708596 0.000000\n-4.357246 4.708596 0.000000\n0.000000 1.006730 4.888672\nTi P N\n4 4 12\ndirect\n0.717594 0.282406 0.750000 Ti\n0.895927 0.104073 0.250000 Ti\n0.282406 0.717594 0.250000 Ti\n0.104073 0.895927 0.750000 Ti\n0.213360 0.386252 0.794427 P\n0.386252 0.213360 0.294427 P\n0.786640 0.613748 0.205573 P\n0.613748 0.786640 0.705573 P\n0.289482 0.419255 0.092426 N\n0.025274 0.215293 0.861345 N\n0.974726 0.784707 0.138655 N\n0.419255 0.289482 0.592426 N\n0.614182 0.146931 0.131457 N\n0.385818 0.853069 0.868543 N\n0.853069 0.385818 0.368543 N\n0.710518 0.580745 0.907574 N\n0.784707 0.974726 0.638655 N\n0.146931 0.614182 0.631457 N\n0.215293 0.025274 0.361345 N\n0.580745 0.710518 0.407574 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"P",
"N"
],
"chemical_system": "N-P-Ti",
"density": 4.001938142779773,
"density_atomic": 0.09970239504398577,
"volume": 200.5969865736584,
"volume_molar": 6.0401164458920045,
"formula_full": "Ti4 P4 N12",
"formula_reduced": "TiPN3",
"formula_anonymous": "ABC3",
"energy": -173.70828877000002,
"energy_per_atom": -8.6854144385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.37628877000003,
"band_gap": 0.5396000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.786000Z",
"spacegroup": 15
}
]
}