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"structure_string": "Au4 Se4 Cl28\n1.0\n0.000000 8.376473 0.032525\n9.991076 0.000000 0.000000\n0.000000 -3.859421 -11.602832\nAu Se Cl\n4 4 28\ndirect\n0.776453 0.079684 0.945292 Au\n0.223546 0.579685 0.554707 Au\n0.223546 0.920316 0.054707 Au\n0.776453 0.420316 0.445293 Au\n0.757104 0.705430 0.003014 Se\n0.242895 0.205430 0.496986 Se\n0.242895 0.294570 0.996986 Se\n0.757104 0.794570 0.503014 Se\n0.937541 0.252152 0.053253 Cl\n0.731796 0.299572 0.278188 Cl\n0.268204 0.799572 0.221811 Cl\n0.268204 0.700428 0.721811 Cl\n0.731796 0.200428 0.778188 Cl\n0.717076 0.950344 0.368755 Cl\n0.282924 0.049657 0.631244 Cl\n0.282924 0.450344 0.131244 Cl\n0.062459 0.752153 0.446746 Cl\n0.894393 0.911602 0.656592 Cl\n0.105607 0.411602 0.843407 Cl\n0.717076 0.549657 0.868755 Cl\n0.062459 0.747848 0.946746 Cl\n0.184595 0.040725 0.883445 Cl\n0.815405 0.959276 0.116555 Cl\n0.184595 0.459276 0.383445 Cl\n0.105607 0.088399 0.343408 Cl\n0.815405 0.540725 0.616554 Cl\n0.613753 0.907855 0.838330 Cl\n0.386247 0.407855 0.661669 Cl\n0.386246 0.092145 0.161670 Cl\n0.613753 0.592146 0.338330 Cl\n0.507794 0.810299 0.528872 Cl\n0.492205 0.310299 0.971127 Cl\n0.492205 0.189702 0.471127 Cl\n0.507794 0.689702 0.028872 Cl\n0.937541 0.247848 0.553253 Cl\n0.894393 0.588399 0.156592 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Au",
"Se",
"Cl"
],
"chemical_system": "Au-Cl-Se",
"density": 3.5895917135696482,
"density_atomic": 0.037121568712647025,
"volume": 969.7866024647575,
"volume_molar": 16.22275396445815,
"formula_full": "Au4 Se4 Cl28",
"formula_reduced": "AuSeCl7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.2960166010185184,
"spacegroup": 14
},
{
"id": "jvasp-29620",
"created_at": "2022-09-04T14:38:10.207237Z",
"updated_at": "2022-09-04T14:38:10.207255Z",
"structure_string": "Au4 Se4\n1.0\n3.777282 0.000000 0.000000\n-1.888641 6.009684 -1.307048\n0.000000 0.138394 8.522682\nAu Se\n4 4\ndirect\n0.035629 0.071257 0.297168 Au\n0.964370 0.928741 0.702831 Au\n0.350262 0.700525 0.988369 Au\n0.649737 0.299474 0.011630 Au\n0.396874 0.793749 0.281972 Se\n0.673785 0.347572 0.305485 Se\n0.326214 0.652427 0.694514 Se\n0.603125 0.206250 0.718028 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Au",
"Se"
],
"chemical_system": "Au-Se",
"density": 9.43983045429989,
"density_atomic": 0.041205156844445916,
"volume": 194.15045622082926,
"volume_molar": 14.615017199750644,
"formula_full": "Au4 Se4",
"formula_reduced": "AuSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.5717704683333332,
"spacegroup": 12
}
]
}