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"structure_string": "Ba5 Al5 Pb1\n1.0\n6.118209 -0.000000 0.000000\n-3.059105 5.298525 0.000000\n-0.000000 0.000000 11.157495\nBa Al Pb\n5 5 1\ndirect\n0.666667 0.333333 0.201770 Ba\n0.666667 0.333333 0.798230 Ba\n0.000000 0.000000 0.327831 Ba\n0.000000 0.000000 0.672169 Ba\n0.333333 0.666666 0.000000 Ba\n0.333333 0.666666 0.323694 Al\n0.513760 0.027518 0.500000 Al\n0.513760 0.486240 0.500000 Al\n0.333333 0.666666 0.676305 Al\n0.972482 0.486240 0.500000 Al\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Pb"
],
"chemical_system": "Al-Ba-Pb",
"density": 4.722912109845349,
"density_atomic": 0.030412119472200093,
"volume": 361.69790829788,
"volume_molar": 19.801779239703688,
"formula_full": "Ba5 Al5 Pb1",
"formula_reduced": "Ba5Al5Pb",
"formula_anonymous": "AB5C5",
"energy_above_hull": 0.7830640609090909,
"spacegroup": 187
},
{
"id": "jvasp-27525",
"created_at": "2022-09-04T14:37:05.673210Z",
"updated_at": "2022-09-04T14:37:05.673230Z",
"structure_string": "Ba2 Al8 S14\n1.0\n5.915731 0.000000 0.000000\n0.000000 6.246489 0.000000\n0.000000 0.000000 14.850372\nBa Al S\n2 8 14\ndirect\n0.487714 0.335627 0.500000 Ba\n0.987714 0.664373 0.000000 Ba\n0.088188 0.828337 0.380733 Al\n0.071873 0.313718 0.748279 Al\n0.571873 0.686282 0.751721 Al\n0.588188 0.171664 0.119267 Al\n0.588188 0.171664 0.880732 Al\n0.088188 0.828337 0.619267 Al\n0.071873 0.313718 0.251721 Al\n0.571873 0.686282 0.248279 Al\n0.463989 0.330810 0.251532 S\n0.963989 0.669190 0.248468 S\n0.980220 0.172518 0.615625 S\n0.480220 0.827482 0.884375 S\n0.480220 0.827482 0.115625 S\n0.980220 0.172518 0.384375 S\n0.472658 0.361698 0.000000 S\n0.468943 0.809358 0.617466 S\n0.468943 0.809358 0.382534 S\n0.968943 0.190642 0.117466 S\n0.463989 0.330810 0.748468 S\n0.972657 0.638303 0.500000 S\n0.968943 0.190642 0.882534 S\n0.963989 0.669190 0.751532 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Al",
"S"
],
"chemical_system": "Al-Ba-S",
"density": 2.842663564973911,
"density_atomic": 0.04373503836495174,
"volume": 548.7590933322023,
"volume_molar": 13.769602097402082,
"formula_full": "Ba2 Al8 S14",
"formula_reduced": "BaAl4S7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 1.886283930833334,
"spacegroup": 31
}
]
}