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"id": "mp-772228",
"created_at": "2022-09-04T14:42:13.722751Z",
"structure_string": "Cd4 P16 O44\n1.0\n9.553151 0.000000 0.000000\n-0.018813 9.575932 0.000000\n-3.552176 -3.574402 9.824289\nCd P O\n4 16 44\ndirect\n0.739103 0.741410 0.979358 Cd\n0.226470 0.764235 0.487704 Cd\n0.773530 0.235765 0.512296 Cd\n0.260897 0.258590 0.020642 Cd\n0.891729 0.586617 0.229418 P\n0.768675 0.915255 0.606736 P\n0.426796 0.743543 0.078804 P\n0.897503 0.267913 0.088226 P\n0.744107 0.586179 0.438338 P\n0.559052 0.933792 0.762695 P\n0.420739 0.590784 0.277439 P\n0.915835 0.063427 0.252751 P\n0.084165 0.936573 0.747249 P\n0.579261 0.409216 0.722561 P\n0.440948 0.066208 0.237305 P\n0.255893 0.413821 0.561662 P\n0.102497 0.732087 0.911774 P\n0.573204 0.256457 0.921196 P\n0.231325 0.084745 0.393264 P\n0.108271 0.413383 0.770582 P\n0.826755 0.915255 0.194606 O\n0.776501 0.981808 0.504791 O\n0.910002 0.956772 0.741559 O\n0.777433 0.585794 0.100322 O\n0.493934 0.901098 0.190118 O\n0.820918 0.637598 0.351656 O\n0.902543 0.409536 0.213566 O\n0.635547 0.962916 0.657910 O\n0.741856 0.737449 0.553864 O\n0.974510 0.740771 0.958802 O\n0.466210 0.632833 0.160214 O\n0.250025 0.741961 0.037520 O\n0.678046 0.913927 0.879816 O\n0.813203 0.475064 0.497888 O\n0.861712 0.136105 0.132351 O\n0.576578 0.531173 0.346571 O\n0.398966 0.729723 0.377580 O\n0.925156 0.175768 0.386069 O\n0.517048 0.291754 0.036465 O\n0.957379 0.329571 0.716600 O\n0.422848 0.825656 0.684026 O\n0.692942 0.541464 0.788053 O\n0.307058 0.458536 0.211947 O\n0.577152 0.174344 0.315974 O\n0.042621 0.670429 0.283400 O\n0.482952 0.708246 0.963535 O\n0.074844 0.824232 0.613931 O\n0.601034 0.270277 0.622420 O\n0.423422 0.468827 0.653429 O\n0.138288 0.863895 0.867649 O\n0.186797 0.524936 0.502112 O\n0.321954 0.086073 0.120184 O\n0.749975 0.258039 0.962480 O\n0.533790 0.367167 0.839786 O\n0.025490 0.259229 0.041198 O\n0.258144 0.262551 0.446136 O\n0.364453 0.037084 0.342090 O\n0.097457 0.590464 0.786434 O\n0.179082 0.362402 0.648344 O\n0.506066 0.098902 0.809882 O\n0.222567 0.414206 0.899678 O\n0.089998 0.043228 0.258441 O\n0.223499 0.018192 0.495209 O\n0.173245 0.084745 0.805394 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 3.0471442696645035,
"density_atomic": 0.07121166638782798,
"volume": 898.7291443433958,
"volume_molar": 8.456677206797323,
"formula_full": "Cd4 P16 O44",
"formula_reduced": "CdP4O11",
"formula_anonymous": "AB4C11",
"energy": -465.37340555,
"energy_per_atom": -7.27145946171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.14540555,
"band_gap": 4.3777,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021653,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.105000Z",
"spacegroup": 2
}
]
}