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"structure_string": "Li4 Mn2 Nb2 O8\n1.0\n-2.954600 3.144127 4.489008\n2.954600 -3.144127 4.489008\n2.954600 3.144127 -4.489008\nLi Mn Nb O\n4 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.753110 0.749810 0.003300 O\n0.724336 0.225950 0.001613 O\n0.246511 0.749810 0.496700 O\n0.724336 0.722723 0.498386 O\n0.275664 0.277277 0.501613 O\n0.753489 0.250190 0.503300 O\n0.275664 0.774050 0.998386 O\n0.246890 0.250190 0.996700 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.4941517695396564,
"density_atomic": 0.09592036846702082,
"volume": 166.80503062809953,
"volume_molar": 6.278271086990791,
"formula_full": "Li4 Mn2 Nb2 O8",
"formula_reduced": "Li2MnNbO4",
"formula_anonymous": "ABC2D4",
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"energy_per_atom": -7.778247303125,
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"updated_at": "2021-11-28T01:39:35.513000Z",
"spacegroup": 74
},
{
"id": "mp-643841",
"created_at": "2022-09-04T14:48:22.546980Z",
"structure_string": "K1 V2 P2 H4 O13\n1.0\n6.256664 0.000000 0.000000\n-0.117654 -6.296059 0.000000\n-1.898148 0.027215 -6.651229\nK V P H O\n1 2 2 4 13\ndirect\n0.000000 0.000000 0.000000 K\n0.286204 0.754972 0.598072 V\n0.713796 0.245028 0.401928 V\n0.249733 0.250097 0.501252 P\n0.750267 0.749903 0.498748 P\n0.506733 0.724545 0.035872 H\n0.493267 0.275455 0.964128 H\n0.253546 0.636220 0.983220 H\n0.746454 0.363780 0.016780 H\n0.287804 0.060727 0.649196 O\n0.712196 0.939273 0.350804 O\n0.604675 0.768991 0.647055 O\n0.395325 0.231009 0.352945 O\n0.306863 0.449664 0.635824 O\n0.693137 0.550336 0.364176 O\n0.991081 0.747138 0.636082 O\n0.008919 0.252862 0.363918 O\n0.359153 0.740041 0.943119 O\n0.640847 0.259959 0.056881 O\n0.215979 0.759995 0.356117 O\n0.784021 0.240005 0.643883 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "H-K-O-P-V",
"density": 2.629869858199743,
"density_atomic": 0.08396710079302176,
"volume": 262.0073789879899,
"volume_molar": 7.1720241655651895,
"formula_full": "K1 V2 P2 H4 O13",
"formula_reduced": "KV2P2H4O13",
"formula_anonymous": "AB2C2D4E13",
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"updated_at": "2021-11-28T01:39:35.493000Z",
"spacegroup": 2
},
{
"id": "mp-1095429",
"created_at": "2022-09-04T14:48:25.012279Z",
"structure_string": "K2 U2 Cl2 O6\n1.0\n4.116687 0.000000 0.000000\n0.000000 7.258463 0.000000\n0.000000 2.287280 8.660729\nK U Cl O\n2 2 2 6\ndirect\n0.250000 0.859412 0.755285 K\n0.750000 0.140588 0.244715 K\n0.250000 0.612837 0.327308 U\n0.750000 0.387163 0.672692 U\n0.250000 0.229789 0.910256 Cl\n0.750000 0.770211 0.089744 Cl\n0.250000 0.451594 0.583482 O\n0.750000 0.548406 0.416518 O\n0.250000 0.848495 0.371907 O\n0.750000 0.151505 0.628093 O\n0.250000 0.389339 0.264208 O\n0.750000 0.610661 0.735792 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cl-K-O-U",
"density": 4.627344652503922,
"density_atomic": 0.046369699481522454,
"volume": 258.7896866741998,
"volume_molar": 12.987232669902728,
"formula_full": "K2 U2 Cl2 O6",
"formula_reduced": "KUClO3",
"formula_anonymous": "ABCD3",
"energy": -95.95501018,
"energy_per_atom": -7.996250848333333,
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"energy_uncorrected": -90.60501018,
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"is_magnetic": false,
"total_magnetization": 8e-05,
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"updated_at": "2021-11-28T01:39:35.490000Z",
"spacegroup": 11
}
]
}