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{
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{
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{
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{
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.553613 0.095437 0.552346\n2.460388 4.450586 0.845314\n0.545781 0.252527 12.058698\nZn H C O\n1 14 9 4\ndirect\n0.772006 0.889473 0.831032 Zn\n0.708999 0.012416 0.373557 H\n0.813020 0.712775 0.116463 H\n0.147622 0.657501 0.190883 H\n0.528653 0.567300 0.303935 H\n0.858759 0.529172 0.374745 H\n0.021877 -0.015127 0.450950 H\n0.498409 0.057461 0.572846 H\n0.219073 0.309576 0.000066 H\n0.567885 0.236483 0.072924 H\n0.958313 0.168263 0.184877 H\n0.289800 0.114037 0.259769 H\n0.843235 0.278321 0.617283 H\n0.552708 0.638402 0.543332 H\n0.249523 0.407797 0.487467 H\n0.359213 0.653265 0.960544 C\n0.315432 0.413549 0.045071 C\n0.064795 0.540422 0.146868 C\n0.035736 0.287040 0.230228 C\n0.505249 0.254533 0.518655 C\n0.768781 0.144833 0.418272 C\n0.580848 0.422681 0.591891 C\n0.338096 0.493711 0.696472 C\n0.785394 0.401405 0.332881 C\n0.107132 0.889882 0.914971 O\n0.407764 0.307432 0.788231 O\n0.056602 0.745472 0.688894 O\n0.661378 0.610485 0.938679 O\n",
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"volume": 141.98428647420783,
"volume_molar": 10.688116985698047,
"formula_full": "Nb6 Al2",
"formula_reduced": "Nb3Al",
"formula_anonymous": "AB3",
"energy_above_hull": 4.4933552500000005,
"spacegroup": 223
},
{
"id": "jvasp-19834",
"created_at": "2022-09-04T14:36:59.498892Z",
"updated_at": "2022-09-04T14:36:59.498908Z",
"structure_string": "Nb6 Al2\n1.0\n5.216911 -0.000000 0.000000\n-0.000000 5.216911 0.000000\n0.000000 -0.000000 5.216911\nNb Al\n6 2\ndirect\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.750000 0.000000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nb",
"Al"
],
"chemical_system": "Al-Nb",
"density": 7.150480269429586,
"density_atomic": 0.056344263148114214,
"volume": 141.98428647420783,
"volume_molar": 10.688116985698047,
"formula_full": "Nb6 Al2",
"formula_reduced": "Nb3Al",
"formula_anonymous": "AB3",
"energy_above_hull": 4.4933552500000005,
"spacegroup": 223
}
]
}