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{
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"id": "mp-686119",
"created_at": "2022-09-04T14:47:38.730973Z",
"structure_string": "Ag13 Bi14 I56\n1.0\n8.797620 0.000000 0.000000\n-4.366309 7.901287 0.000000\n-0.004199 -3.877654 51.610849\nAg Bi I\n13 14 56\ndirect\n0.000000 0.500000 0.000000 Ag\n0.787580 0.072705 0.858315 Ag\n0.283697 0.071383 0.857993 Ag\n0.571201 0.643041 0.714526 Ag\n0.071885 0.643191 0.714552 Ag\n0.642515 0.785337 0.428519 Ag\n0.142920 0.785489 0.428508 Ag\n0.857080 0.214511 0.571492 Ag\n0.357485 0.214663 0.571481 Ag\n0.428799 0.356959 0.285474 Ag\n0.928115 0.356809 0.285448 Ag\n0.716303 0.928617 0.142007 Ag\n0.212420 0.927295 0.141685 Ag\n0.000000 0.000000 0.000000 Bi\n0.146919 0.290009 0.930252 Bi\n0.283674 0.569113 0.857617 Bi\n0.570714 0.141935 0.714447 Bi\n0.714138 0.427953 0.643011 Bi\n0.142968 0.285930 0.428514 Bi\n0.285862 0.572047 0.356989 Bi\n0.428184 0.855577 0.786108 Bi\n0.000000 0.000000 0.500000 Bi\n0.429286 0.858065 0.285553 Bi\n0.857032 0.714070 0.571486 Bi\n0.853081 0.709991 0.069748 Bi\n0.571816 0.144423 0.213892 Bi\n0.716326 0.430887 0.142383 Bi\n0.295632 0.615967 0.964296 I\n0.812527 0.124036 0.962267 I\n0.460352 0.922746 0.888465 I\n0.318644 0.140837 0.963677 I\n0.968170 0.437766 0.892927 I\n0.591498 0.183388 0.823045 I\n0.469803 0.441264 0.894100 I\n0.102714 0.704376 0.820047 I\n0.747010 0.494202 0.745564 I\n0.842983 0.649518 0.969106 I\n0.978803 0.956374 0.891133 I\n0.602719 0.705043 0.820141 I\n0.254851 0.010303 0.750617 I\n0.878626 0.757301 0.679602 I\n0.755037 0.009604 0.750804 I\n0.111709 0.221181 0.825442 I\n0.388344 0.276572 0.677391 I\n0.032684 0.065593 0.602751 I\n0.887917 0.275905 0.677517 I\n0.263521 0.526835 0.748708 I\n0.540851 0.581638 0.607965 I\n0.164585 0.329190 0.536846 I\n0.040384 0.580904 0.608091 I\n0.396091 0.791881 0.682826 I\n0.674113 0.847820 0.534635 I\n0.318225 0.636685 0.459993 I\n0.173424 0.846997 0.534760 I\n0.549422 0.098807 0.605923 I\n0.826576 0.153003 0.465240 I\n0.450578 0.901193 0.394077 I\n0.325887 0.152180 0.465365 I\n0.681775 0.363315 0.540007 I\n0.959616 0.419096 0.391909 I\n0.603909 0.208119 0.317174 I\n0.835415 0.670810 0.463154 I\n0.459149 0.418362 0.392035 I\n0.112083 0.724095 0.322483 I\n0.736479 0.473165 0.251292 I\n0.611656 0.723428 0.322609 I\n0.967316 0.934407 0.397249 I\n0.244963 0.990396 0.249196 I\n0.888291 0.778819 0.174558 I\n0.121374 0.242699 0.320398 I\n0.745149 0.989697 0.249383 I\n0.021197 0.043626 0.108867 I\n0.397281 0.294957 0.179859 I\n0.897286 0.295624 0.179953 I\n0.252990 0.505798 0.254436 I\n0.530197 0.558736 0.105900 I\n0.157017 0.350482 0.030894 I\n0.031830 0.562234 0.107073 I\n0.408502 0.816612 0.176955 I\n0.681356 0.859163 0.036323 I\n0.187473 0.875964 0.037733 I\n0.539648 0.077254 0.111535 I\n0.704368 0.384033 0.035704 I\n",
"nsites": 83,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"I"
],
"chemical_system": "Ag-Bi-I",
"density": 5.292591917665477,
"density_atomic": 0.023135242320453303,
"volume": 3587.6002010414095,
"volume_molar": 26.030160724428512,
"formula_full": "Ag13 Bi14 I56",
"formula_reduced": "Ag13(BiI4)14",
"formula_anonymous": "A13B14C56",
"energy": -228.78605669,
"energy_per_atom": -2.7564585143373495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.56205669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5530968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.860000Z",
"spacegroup": 2
}
]
}