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"structure_string": "Na12 Mn2 O8\n1.0\n3.835110 -6.642604 -0.000000\n3.835110 6.642604 0.000000\n0.000000 0.000000 5.897075\nNa Mn O\n12 2 8\ndirect\n0.923238 0.461619 0.857848 Na\n0.076762 0.538381 0.357849 Na\n0.139665 0.279331 0.025891 Na\n0.860335 0.139665 0.525891 Na\n0.279331 0.139665 0.525891 Na\n0.461619 0.923238 0.357849 Na\n0.720669 0.860335 0.025891 Na\n0.139665 0.860335 0.025891 Na\n0.538381 0.461619 0.857848 Na\n0.538381 0.076762 0.857848 Na\n0.461619 0.538381 0.357849 Na\n0.860335 0.720669 0.525891 Na\n0.666667 0.333333 0.253625 Mn\n0.333333 0.666667 0.753625 Mn\n0.666667 0.333333 0.592930 O\n0.188285 0.811715 0.635981 O\n0.811715 0.623431 0.135982 O\n0.376569 0.188285 0.135982 O\n0.623431 0.811715 0.635981 O\n0.188285 0.376569 0.635981 O\n0.811715 0.188285 0.135982 O\n0.333333 0.666667 0.092930 O\n",
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"structure_string": "Al4 Sn4 O14\n1.0\n6.068935 -0.000000 3.503901\n2.022979 5.721847 3.503901\n-0.000000 -0.000000 7.007803\nAl Sn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 -0.000001 Al\n0.500000 0.500000 0.499999 Al\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.642913 0.107087 0.107087 O\n0.107087 0.107087 0.642913 O\n0.642913 0.642913 0.107086 O\n0.892914 0.357087 0.357086 O\n0.357087 0.892913 0.357086 O\n0.357087 0.357087 0.892912 O\n0.357087 0.892913 0.892912 O\n0.892914 0.357087 0.892912 O\n0.107087 0.642913 0.642912 O\n0.642913 0.107087 0.642912 O\n0.375000 0.375000 0.374999 O\n0.625000 0.625000 0.624999 O\n0.892914 0.892913 0.357086 O\n0.107087 0.642913 0.107087 O\n",
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"created_at": "2022-09-04T14:38:45.838069Z",
"updated_at": "2022-09-04T14:38:45.838098Z",
"structure_string": "Ba6 Al6 N10\n1.0\n5.814791 -0.005311 -1.126054\n-1.366943 7.081934 -2.452147\n0.000530 -0.001839 8.845824\nBa Al N\n6 6 10\ndirect\n0.807221 0.426174 0.607980 Ba\n0.192780 0.573825 0.392020 Ba\n0.665456 0.855310 0.881161 Ba\n0.334544 0.144689 0.118838 Ba\n0.662484 0.658320 0.216270 Ba\n0.337516 0.341680 0.783730 Ba\n0.900210 0.107687 0.292092 Al\n0.302401 0.029434 0.419331 Al\n0.099790 0.892312 0.707907 Al\n0.085067 0.680423 0.022886 Al\n0.914933 0.319576 0.977114 Al\n0.697599 0.970566 0.580669 Al\n0.187792 0.780250 0.868755 N\n0.936520 0.111234 0.781690 N\n0.063480 0.888766 0.218309 N\n0.819971 0.744670 0.545346 N\n0.180029 0.255329 0.454653 N\n0.781599 0.515705 0.921410 N\n0.218401 0.484294 0.078589 N\n0.369368 0.953338 0.610602 N\n0.630632 0.046662 0.389398 N\n0.812208 0.219749 0.131245 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Al",
"N"
],
"chemical_system": "Al-Ba-N",
"density": 5.133786897305102,
"density_atomic": 0.06040940650473596,
"volume": 364.18169409221474,
"volume_molar": 9.968879200175353,
"formula_full": "Ba6 Al6 N10",
"formula_reduced": "Ba3Al3N5",
"formula_anonymous": "A3B3C5",
"energy_above_hull": 3.2052838690909087,
"spacegroup": 2
}
]
}