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"created_at": "2022-09-04T14:38:15.359182Z",
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"structure_string": "Cd7 I14\n1.0\n4.286541 -0.000000 0.000000\n-2.143271 3.712254 0.000000\n-0.000000 0.000000 48.133097\nCd I\n7 14\ndirect\n0.666667 0.333333 0.321419 Cd\n0.666667 0.333333 0.464258 Cd\n0.000000 -0.000000 0.607160 Cd\n0.000000 -0.000000 0.749962 Cd\n0.666667 0.333333 0.892845 Cd\n0.666667 0.333333 0.178598 Cd\n0.666667 0.333333 0.035726 Cd\n0.333333 0.666666 0.500297 I\n0.333333 0.666666 0.928873 I\n0.333333 0.666666 0.786001 I\n-0.000000 0.000000 -0.000297 I\n0.333333 0.666666 0.643183 I\n0.000000 -0.000000 0.856833 I\n0.333333 0.666666 0.071749 I\n0.333333 0.666666 0.214622 I\n0.666667 0.333333 0.713954 I\n0.000000 -0.000000 0.428252 I\n0.666667 0.333333 0.571142 I\n0.000000 -0.000000 0.142579 I\n0.333333 0.666666 0.357442 I\n0.000000 -0.000000 0.285402 I\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.5577710543720595,
"density_atomic": 0.02741768753458528,
"volume": 765.9289272120465,
"volume_molar": 21.96443719917494,
"formula_full": "Cd7 I14",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 9.666666666668931e-05,
"spacegroup": 156
},
{
"id": "jvasp-29654",
"created_at": "2022-09-04T14:38:33.244376Z",
"updated_at": "2022-09-04T14:38:33.244392Z",
"structure_string": "Cd7 I14\n1.0\n4.285702 -0.000000 -0.000000\n-2.142851 3.711527 0.000000\n-0.000000 -0.000000 48.151694\nCd I\n7 14\ndirect\n0.000000 0.000000 0.178569 Cd\n0.000000 0.000000 0.750006 Cd\n0.000000 0.000000 0.892818 Cd\n0.666667 0.333333 0.321411 Cd\n0.000000 0.000000 0.464292 Cd\n0.666667 0.333333 0.607096 Cd\n0.666667 0.333333 0.035709 Cd\n0.333333 0.666668 0.500330 I\n0.000000 0.000000 0.571105 I\n0.333333 0.666668 0.928859 I\n0.333333 0.666668 0.786033 I\n-0.000000 -0.000000 -0.000287 I\n0.333333 0.666668 0.643136 I\n0.333333 0.666668 0.071748 I\n0.333333 0.666668 0.214609 I\n0.666667 0.333333 0.714000 I\n0.666667 0.333333 0.856822 I\n0.666667 0.333333 0.142577 I\n0.666667 0.333333 0.428299 I\n0.333333 0.666668 0.357450 I\n0.000000 0.000000 0.285415 I\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.557800586203208,
"density_atomic": 0.0274178332215002,
"volume": 765.9248573856107,
"volume_molar": 21.96432048932892,
"formula_full": "Cd7 I14",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001033333333333,
"spacegroup": 156
}
]
}