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"structure_string": "Rb6 Na4 Tl13\n1.0\n9.600564 -0.000000 -3.394312\n-4.800282 8.314333 -3.394312\n-0.000000 -0.000000 10.182936\nRb Na Tl\n6 4 13\ndirect\n0.830206 0.330207 0.500000 Rb\n0.169793 0.669793 0.500000 Rb\n0.330207 0.500000 0.830207 Rb\n0.669793 0.500000 0.169794 Rb\n0.500000 0.830206 0.330207 Rb\n0.500000 0.169793 0.669794 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.098527 0.857068 0.241457 Tl\n0.384389 0.142932 0.241457 Tl\n0.615611 0.857068 0.758543 Tl\n0.241457 0.098527 0.857069 Tl\n0.758542 0.901473 0.142932 Tl\n0.142932 0.241457 0.384389 Tl\n0.758542 0.615611 0.857069 Tl\n0.857068 0.241457 0.098527 Tl\n0.142932 0.758543 0.901474 Tl\n0.901473 0.142932 0.758543 Tl\n0.857068 0.758543 0.615611 Tl\n0.241457 0.384389 0.142932 Tl\n0.000000 0.000000 0.000000 Tl\n",
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"structure_string": "Y4 Al18 Pd6\n1.0\n7.642219 0.006503 0.000000\n-3.779164 6.642400 0.000000\n0.000000 0.000000 9.501399\nY Al Pd\n4 18 6\ndirect\n0.994135 0.669466 0.250000 Y\n0.005865 0.330533 0.750000 Y\n0.669467 0.994135 0.250000 Y\n0.330533 0.005865 0.750000 Y\n0.454261 0.662968 0.750000 Al\n0.545739 0.337031 0.250000 Al\n0.662968 0.454261 0.750000 Al\n0.337032 0.545739 0.250000 Al\n0.333524 0.333524 0.939704 Al\n0.666477 0.666476 0.060296 Al\n0.666477 0.666476 0.439704 Al\n0.333524 0.333524 0.560296 Al\n0.334676 0.000771 0.074904 Al\n0.665325 0.999229 0.574904 Al\n0.000771 0.334676 0.425096 Al\n0.334676 0.000771 0.425096 Al\n0.999229 0.665324 0.574904 Al\n0.999229 0.665324 0.925096 Al\n0.000771 0.334676 0.074904 Al\n0.870481 0.870480 0.750000 Al\n0.129520 0.129520 0.250000 Al\n0.665325 0.999229 0.925096 Al\n0.000000 0.000000 0.000000 Pd\n0.671424 0.328576 -0.000000 Pd\n0.328576 0.671424 -0.000000 Pd\n0.328576 0.671424 0.500000 Pd\n0.671424 0.328576 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Y",
"density": 5.092289797691589,
"density_atomic": 0.05802508238933592,
"volume": 482.5499395610673,
"volume_molar": 10.378513070593716,
"formula_full": "Y4 Al18 Pd6",
"formula_reduced": "Y2(Al3Pd)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.2456988,
"spacegroup": 63
}
]
}