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{
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{
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{
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{
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"structure_string": "Al10 B2 O18\n1.0\n2.863952 -7.559665 0.000000\n2.863952 7.559665 0.000000\n0.000000 0.000000 7.761060\nAl B O\n10 2 18\ndirect\n0.135900 0.367489 0.332610 Al\n0.702944 0.297056 0.166747 Al\n0.443859 0.556140 0.016933 Al\n0.556140 0.443859 0.516932 Al\n0.255271 0.744728 0.018861 Al\n0.297056 0.702944 0.666747 Al\n0.632510 0.864100 0.332610 Al\n0.367489 0.135900 0.832610 Al\n0.864100 0.632510 0.832610 Al\n0.744728 0.255271 0.518861 Al\n0.984475 0.015525 0.054529 B\n0.015525 0.984475 0.554529 B\n0.046033 0.953967 0.925964 O\n0.837810 0.742262 0.618841 O\n0.162189 0.257738 0.118841 O\n0.191007 0.808993 0.768259 O\n0.808993 0.191007 0.268259 O\n0.351855 0.648144 0.870943 O\n0.648144 0.351855 0.370943 O\n0.953967 0.046033 0.425964 O\n0.067189 0.446675 0.533364 O\n0.545456 0.454543 0.904878 O\n0.553325 0.932810 0.533364 O\n0.446675 0.067189 0.033364 O\n0.932810 0.553325 0.033364 O\n0.257738 0.162189 0.618841 O\n0.330428 0.669572 0.201956 O\n0.669572 0.330428 0.701956 O\n0.454543 0.545456 0.404878 O\n0.742262 0.837810 0.118841 O\n",
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{
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"structure_string": "Al10 B2 O18\n1.0\n2.863956 -7.559656 0.000000\n2.863956 7.559656 0.000000\n0.000000 0.000000 7.760958\nAl B O\n10 2 18\ndirect\n0.632508 0.864105 0.666988 Al\n0.702942 0.297060 0.832840 Al\n0.443863 0.556139 0.982672 Al\n0.556139 0.443863 0.482672 Al\n0.255269 0.744733 0.980718 Al\n0.297060 0.702942 0.332840 Al\n0.135897 0.367494 0.666988 Al\n0.864105 0.632508 0.166988 Al\n0.367494 0.135897 0.166988 Al\n0.744733 0.255269 0.480718 Al\n0.984470 0.015532 0.945073 B\n0.015532 0.984470 0.445073 B\n0.046032 0.953970 0.073634 O\n0.257747 0.162186 0.380762 O\n0.742255 0.837816 0.880762 O\n0.191008 0.808993 0.231335 O\n0.808993 0.191008 0.731336 O\n0.351852 0.648150 0.128639 O\n0.648150 0.351852 0.628639 O\n0.953970 0.046032 0.573634 O\n0.553332 0.932810 0.466222 O\n0.545458 0.454543 0.094726 O\n0.067192 0.446669 0.466222 O\n0.932810 0.553332 0.966222 O\n0.446669 0.067192 0.966222 O\n0.837816 0.742255 0.380762 O\n0.330417 0.669584 0.797616 O\n0.669584 0.330417 0.297616 O\n0.454543 0.545458 0.594727 O\n0.162186 0.257747 0.880762 O\n",
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"created_at": "2022-09-04T14:36:08.841877Z",
"updated_at": "2022-09-04T14:36:08.841904Z",
"structure_string": "Al10 C6 N2\n1.0\n3.308165 -0.000000 -0.000000\n-1.654082 2.864954 0.000000\n0.000000 -0.000000 21.876286\nAl C N\n10 6 2\ndirect\n0.000000 0.000000 0.159119 Al\n0.000000 0.000000 0.847609 Al\n0.666668 0.333332 0.952872 Al\n0.000000 0.000000 0.659119 Al\n0.000000 0.000000 0.347609 Al\n0.333333 0.666666 0.262570 Al\n0.333333 0.666666 0.452872 Al\n0.666668 0.333332 0.762570 Al\n0.666668 0.333332 0.544560 Al\n0.333333 0.666666 0.044560 Al\n0.000000 0.000000 0.748889 C\n0.666668 0.333332 0.865873 C\n0.000000 0.000000 0.248889 C\n0.000000 0.000000 0.002039 C\n0.333333 0.666666 0.365873 C\n0.000000 0.000000 0.502039 C\n0.666668 0.333332 0.629469 N\n0.333333 0.666666 0.129469 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"C",
"N"
],
"chemical_system": "Al-C-N",
"density": 2.962421052223966,
"density_atomic": 0.08681486550675324,
"volume": 207.33776289269028,
"volume_molar": 6.936762183351587,
"formula_full": "Al10 C6 N2",
"formula_reduced": "Al5C3N",
"formula_anonymous": "AB3C5",
"energy_above_hull": 4.1103785833333335,
"spacegroup": 186
}
]
}