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"structure_string": "Tb2 Ni12 P7\n1.0\n9.053332 0.000000 0.000000\n-4.526666 7.840415 0.000000\n-0.000000 0.000000 3.701976\nTb Ni P\n2 12 7\ndirect\n0.666666 0.333334 -0.000000 Tb\n0.333333 0.666667 0.500001 Tb\n0.121238 0.214768 0.500001 Ni\n0.785232 0.906471 0.500001 Ni\n0.093529 0.878763 0.500001 Ni\n0.618652 0.569411 0.500001 Ni\n0.430589 0.049242 0.500001 Ni\n0.950758 0.381348 0.500001 Ni\n0.847984 0.725579 -0.000000 Ni\n0.274422 0.122406 -0.000000 Ni\n0.372433 0.433990 -0.000000 Ni\n0.566010 0.938444 -0.000000 Ni\n0.061556 0.627567 -0.000000 Ni\n0.877594 0.152016 -0.000000 Ni\n0.705180 0.109306 0.500001 P\n0.295291 0.888175 -0.000000 P\n0.592884 0.704709 -0.000000 P\n0.111825 0.407116 -0.000000 P\n0.404127 0.294820 0.500001 P\n0.890694 0.595873 0.500001 P\n0.000000 0.000000 0.000000 P\n",
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"structure_string": "H7 C11 S2 N1\n1.0\n3.962782 -0.097184 0.595047\n1.653581 5.569864 0.708731\n0.117664 -0.096598 10.245599\nH C S N\n7 11 2 1\ndirect\n0.789329 0.980492 0.448357 H\n0.742936 0.643008 0.825386 H\n0.960665 0.685343 0.571776 H\n0.700497 0.779752 0.214603 H\n0.398505 0.744452 0.440338 H\n0.093479 0.016193 0.222610 H\n0.039325 0.120693 0.014752 H\n0.939279 0.177877 0.268883 C\n0.768529 0.157138 0.398030 C\n0.078375 0.444242 0.062434 C\n0.917289 0.402998 0.200331 C\n0.563680 0.358671 0.462496 C\n0.160151 0.320674 0.838637 C\n0.545985 0.583440 0.392672 C\n0.370579 0.358595 0.595860 C\n0.966629 0.520199 0.774386 C\n0.085600 0.541548 0.638760 C\n0.718921 0.604773 0.266189 C\n0.203931 0.694980 0.013804 S\n0.487986 0.151924 0.728585 S\n0.113493 0.272411 0.977526 N\n",
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"created_at": "2022-09-04T14:38:48.306735Z",
"updated_at": "2022-09-04T14:38:48.306768Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.262603637978958,
"density_atomic": 0.09454640035421703,
"volume": 211.53634538248122,
"volume_molar": 6.3695082387463895,
"formula_full": "Li2 Mn4 Ni2 O12",
"formula_reduced": "LiMn2NiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.787915788275862,
"spacegroup": 15
}
]
}