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"structure_string": "Na4 Al4 B4 O14\n1.0\n2.431246 -4.211043 0.000000\n2.431246 4.211043 0.000000\n0.000000 -0.000000 15.269559\nNa Al B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.363534 Al\n0.666668 0.333334 0.863534 Al\n0.333334 0.666668 0.136466 Al\n0.666668 0.333334 0.636466 Al\n0.666668 0.333334 0.398683 B\n0.333334 0.666668 0.898683 B\n0.666668 0.333334 0.101317 B\n0.333334 0.666668 0.601318 B\n0.040204 0.647065 0.898465 O\n0.606862 0.647065 0.601535 O\n0.393139 0.040204 0.101535 O\n0.647065 0.040204 0.398465 O\n0.352936 0.393140 0.898465 O\n0.606862 0.959798 0.898465 O\n0.959797 0.352937 0.101535 O\n0.040204 0.393139 0.601535 O\n0.352937 0.959797 0.601535 O\n0.959798 0.606862 0.398465 O\n0.393140 0.352936 0.398465 O\n0.666668 0.333334 0.750000 O\n0.647065 0.606862 0.101535 O\n0.333334 0.666668 0.250000 O\n",
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"created_at": "2022-09-04T14:37:27.580053Z",
"updated_at": "2022-09-04T14:37:27.580069Z",
"structure_string": "Ni3 Bi2 S2\n1.0\n4.927173 -0.039549 2.495515\n1.516402 4.688190 2.495515\n-0.054820 -0.039549 5.522827\nNi Bi S\n3 2 2\ndirect\n0.000000 -0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.500000 -0.000000 -0.000000 Ni\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.727102 0.727103 0.727103 S\n0.272897 0.272897 0.272897 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ni",
"Bi",
"S"
],
"chemical_system": "Bi-Ni-S",
"density": 8.479515118814902,
"density_atomic": 0.054310177063086745,
"volume": 128.889287027527,
"volume_molar": 11.08842041336871,
"formula_full": "Ni3 Bi2 S2",
"formula_reduced": "Ni3(BiS)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.3769436857142858,
"spacegroup": 166
}
]
}