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{
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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:09.570074Z",
"structure_string": "Nb3 Cr1\n1.0\n4.136382 0.000000 0.000000\n0.000000 4.136382 0.000000\n0.000000 0.000000 4.136382\nNb Cr\n3 1\ndirect\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-Nb",
"density": 7.759636679372061,
"density_atomic": 0.05651946894952444,
"volume": 70.77207331109675,
"volume_molar": 10.654984683911596,
"formula_full": "Nb3 Cr1",
"formula_reduced": "Nb3Cr",
"formula_anonymous": "AB3",
"energy": -38.40072394,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:11.304000Z",
"spacegroup": 221
},
{
"id": "mp-1204696",
"created_at": "2022-09-04T14:41:09.571865Z",
"structure_string": "Al24 P24 H64 C16 N8 O104\n1.0\n0.000000 -10.506482 0.000000\n-13.936903 0.000000 0.000000\n0.000000 0.000000 -17.480327\nAl P H C N O\n24 24 64 16 8 104\ndirect\n0.628202 0.441998 0.892089 Al\n0.871798 0.941998 0.107911 Al\n0.128202 0.558002 0.607911 Al\n0.371798 0.058002 0.392089 Al\n0.371798 0.558002 0.107911 Al\n0.128202 0.058002 0.892089 Al\n0.871798 0.441998 0.392089 Al\n0.628202 0.941998 0.607911 Al\n0.668381 0.520102 0.695788 Al\n0.831619 0.020102 0.304212 Al\n0.168381 0.479898 0.804212 Al\n0.331619 0.979898 0.195788 Al\n0.331619 0.479898 0.304212 Al\n0.168381 0.979898 0.695788 Al\n0.831619 0.520102 0.195788 Al\n0.668381 0.020102 0.804212 Al\n0.871040 0.760335 0.803145 Al\n0.628960 0.260335 0.196855 Al\n0.371040 0.239665 0.696855 Al\n0.128960 0.739665 0.303145 Al\n0.128960 0.239665 0.196855 Al\n0.371040 0.739665 0.803145 Al\n0.628960 0.760335 0.303145 Al\n0.871040 0.260335 0.696855 Al\n0.869822 0.933462 0.919504 P\n0.630178 0.433462 0.080496 P\n0.369822 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"nsites": 240,
"nelements": 6,
"elements": [
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"P",
"H",
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],
"chemical_system": "Al-C-H-N-O-P",
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"density_atomic": 0.09376442417954052,
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"formula_full": "Al24 P24 H64 C16 N8 O104",
"formula_reduced": "Al3P3H8C2NO13",
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"energy": -1638.37494175,
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"updated_at": "2021-11-28T01:35:11.314000Z",
"spacegroup": 61
}
]
}