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{
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"structure_string": "Na12 Sc4 Si8 O28\n1.0\n5.371070 0.000000 0.000000\n-0.000000 9.401914 0.000000\n0.000000 0.000000 13.109830\nNa Sc Si O\n12 4 8 28\ndirect\n0.018669 0.348358 0.403725 Na\n0.016496 0.020938 0.250000 Na\n0.981331 0.651642 0.596275 Na\n0.481331 0.848358 0.403725 Na\n0.518669 0.151642 0.903725 Na\n0.018669 0.348358 0.096275 Na\n0.516496 0.479062 0.750000 Na\n0.481331 0.848358 0.096275 Na\n0.983504 0.979061 0.750000 Na\n0.518669 0.151642 0.596275 Na\n0.981331 0.651642 0.903725 Na\n0.483504 0.520938 0.250000 Na\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.987152 0.676339 0.131336 Si\n0.987152 0.676339 0.368664 Si\n0.012848 0.323661 0.868664 Si\n0.487152 0.823661 0.631336 Si\n0.512848 0.176339 0.368664 Si\n0.012848 0.323661 0.631336 Si\n0.512848 0.176339 0.131336 Si\n0.487152 0.823661 0.868664 Si\n0.801725 0.131000 0.108132 O\n0.937805 0.378360 0.750000 O\n0.821494 0.409212 0.943176 O\n0.698275 0.631000 0.391868 O\n0.698275 0.631000 0.108132 O\n0.678506 0.909211 0.943176 O\n0.198275 0.869000 0.891868 O\n0.969708 0.152254 0.878710 O\n0.437805 0.121640 0.250000 O\n0.530292 0.652254 0.878710 O\n0.562195 0.878359 0.750000 O\n0.301725 0.369000 0.891868 O\n0.801725 0.131000 0.391868 O\n0.321494 0.090788 0.443176 O\n0.030292 0.847745 0.121290 O\n0.030292 0.847745 0.378710 O\n0.530292 0.652254 0.621290 O\n0.969708 0.152254 0.621290 O\n0.178506 0.590788 0.443176 O\n0.301725 0.369000 0.608132 O\n0.469708 0.347746 0.378710 O\n0.321494 0.090788 0.056824 O\n0.198275 0.869000 0.608132 O\n0.678506 0.909211 0.556824 O\n0.062195 0.621640 0.250000 O\n0.469708 0.347746 0.121290 O\n0.178506 0.590788 0.056824 O\n0.821494 0.409212 0.556824 O\n",
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"structure_string": "Rb1 S1 Cl2\n1.0\n4.260586 0.000000 0.000000\n0.000000 4.260586 0.000000\n0.000000 0.000000 6.091085\nRb S Cl\n1 1 2\ndirect\n0.500000 0.500000 0.537313 Rb\n-0.000000 0.000000 0.004595 S\n-0.000000 0.000000 0.441022 Cl\n0.500000 0.500000 0.027071 Cl\n",
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"structure_string": "Ca1 Al1 S2\n1.0\n3.740423 0.000000 0.000000\n-1.870211 3.239301 0.000000\n0.000000 -0.000000 6.353247\nCa Al S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Al\n0.333334 0.666667 0.786333 S\n0.666667 0.333334 0.213668 S\n",
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"structure_string": "Cd1 H6 C5 O4\n1.0\n3.773974 0.128184 0.035178\n1.338979 4.250147 1.292811\n-0.303895 0.222087 9.038035\nCd H C O\n1 6 5 4\ndirect\n0.035000 0.548941 0.213347 Cd\n0.407147 0.389014 0.577814 H\n0.803504 0.484155 0.611424 H\n0.046988 0.878537 0.682446 H\n0.015720 0.538773 0.910105 H\n0.492257 0.810086 0.774382 H\n0.203306 0.249172 0.814603 H\n0.381074 0.847784 0.435894 C\n0.493823 0.584784 0.592670 C\n0.325407 0.693006 0.728336 C\n0.263753 0.423367 0.861333 C\n0.576728 0.239057 0.996417 C\n0.453183 0.768201 0.311725 O\n0.210909 0.134114 0.433432 O\n0.590817 0.360808 0.106891 O\n0.806868 0.970814 -0.003524 O\n",
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"Si",
"N",
"F"
],
"chemical_system": "F-N-Si",
"density": 2.828800568274628,
"density_atomic": 0.09014023785336192,
"volume": 99.84442258340825,
"volume_molar": 6.680857409980082,
"formula_full": "Si1 N2 F6",
"formula_reduced": "Si(NF3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.5803496438888889,
"spacegroup": 225
}
]
}