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{
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{
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"updated_at": "2022-09-04T14:35:47.800454Z",
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"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n9.486836 0.000000 0.000000\n-4.743418 8.215841 -0.000000\n0.000000 -0.000000 6.092760\nDy Mn Al S\n6 2 2 14\ndirect\n0.783851 0.158849 0.727048 Dy\n0.374998 0.216149 0.727048 Dy\n0.841151 0.625002 0.727048 Dy\n0.216149 0.841151 0.227048 Dy\n0.625002 0.783851 0.227048 Dy\n0.158849 0.374998 0.227048 Dy\n0.000000 0.000000 0.564891 Mn\n0.000000 0.000000 0.064891 Mn\n0.666667 0.333333 0.154229 Al\n0.333333 0.666667 0.654229 Al\n0.436320 0.522301 0.502598 S\n0.477699 0.914018 0.502598 S\n0.085982 0.563680 0.502598 S\n0.563680 0.477698 0.002598 S\n0.522302 0.085982 0.002598 S\n0.914019 0.436320 0.002598 S\n0.224974 0.126412 0.319781 S\n0.775026 0.873588 0.819781 S\n0.126412 0.901438 0.819781 S\n0.901438 0.775026 0.319781 S\n0.666667 0.333333 0.518679 S\n0.873589 0.098562 0.319781 S\n0.098562 0.224974 0.819781 S\n0.333333 0.666667 0.018679 S\n",
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"created_at": "2022-09-04T14:36:51.182153Z",
"updated_at": "2022-09-04T14:36:51.182179Z",
"structure_string": "Mo2 P2 H6 O14\n1.0\n6.277772 0.000000 -2.342311\n0.000000 6.367170 0.000000\n-0.049444 0.000000 7.030673\nMo P H O\n2 2 6 14\ndirect\n0.281928 0.250000 0.163310 Mo\n0.718072 0.750000 0.836690 Mo\n0.659261 0.250000 0.667993 P\n0.340739 0.750000 0.332007 P\n0.002369 0.250000 0.701012 H\n0.997631 0.750000 0.298987 H\n0.748481 0.250000 0.305192 H\n0.251520 0.750000 0.694808 H\n0.665074 0.250000 0.061335 H\n0.334926 0.750000 0.938665 H\n0.379236 0.750000 0.820019 O\n0.620764 0.250000 0.179981 O\n0.785487 0.750000 0.097667 O\n0.214513 0.250000 0.902333 O\n0.145831 0.750000 0.408580 O\n0.854169 0.250000 0.591420 O\n0.325414 0.560277 0.190830 O\n0.457446 0.250000 0.482289 O\n0.674586 0.439723 0.809169 O\n0.325414 0.939723 0.190830 O\n0.043399 0.250000 0.197021 O\n0.674586 0.060277 0.809169 O\n0.542554 0.750000 0.517711 O\n0.956601 0.750000 0.802979 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mo",
"P",
"H",
"O"
],
"chemical_system": "H-Mo-O-P",
"density": 2.866599834703292,
"density_atomic": 0.08562555974921249,
"volume": 280.290138485439,
"volume_molar": 7.033111114996696,
"formula_full": "Mo2 P2 H6 O14",
"formula_reduced": "MoPH3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 3.2676254916666663,
"spacegroup": 11
}
]
}