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{
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.376179 -0.283869 -0.242252\n-1.898842 4.311990 -0.444440\n-0.123655 -0.561932 9.880578\nZn H C O\n1 10 7 4\ndirect\n0.216083 0.448313 0.815803 Zn\n-0.174500 0.473614 0.386521 H\n0.424042 0.916453 0.202004 H\n0.987992 0.619149 0.166561 H\n0.078292 0.186086 0.369989 H\n0.341797 0.024575 0.427323 H\n0.708364 0.298393 0.959357 H\n0.259717 0.328844 0.128256 H\n0.721679 0.007917 0.561108 H\n0.471617 0.585717 0.557534 H\n0.565309 0.635825 0.325685 H\n-0.014632 0.784786 0.654783 C\n0.725191 0.776038 0.544827 C\n0.795910 0.694350 0.397709 C\n0.109505 0.966196 0.356415 C\n0.157572 0.878477 0.204568 C\n0.089659 0.069827 0.109246 C\n0.840913 0.949460 -0.000680 C\n0.620483 0.640415 0.950367 O\n0.958140 0.507513 0.667495 O\n0.219748 0.042337 0.729244 O\n0.814099 0.165643 0.918127 O\n",
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"structure_string": "Li4 Mn5 Fe1 O12\n1.0\n4.863325 -0.030179 0.199254\n-2.422810 4.216969 0.199254\n0.410347 0.703965 9.930422\nLi Mn Fe O\n4 5 1 12\ndirect\n0.915389 0.245384 0.241145 Li\n0.754615 0.084609 0.758854 Li\n0.245384 0.915390 0.241145 Li\n0.084610 0.754615 0.758854 Li\n0.833233 0.166766 0.500000 Mn\n0.336752 0.663248 -0.000000 Mn\n0.663247 0.336752 -0.000000 Mn\n0.166767 0.833233 0.499999 Mn\n0.500000 0.499999 0.499999 Mn\n0.000000 0.000000 0.000000 Fe\n-0.029864 0.627184 0.107151 O\n0.706907 0.706907 0.890695 O\n0.372816 0.029863 0.892848 O\n0.199089 0.536367 0.391559 O\n0.873443 0.873443 0.391294 O\n0.029864 0.372815 0.892848 O\n0.463633 0.800910 0.608440 O\n0.800910 0.463632 0.608440 O\n0.627184 -0.029864 0.107151 O\n0.293092 0.293092 0.109304 O\n0.536367 0.199089 0.391559 O\n0.126556 0.126556 0.608705 O\n",
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"created_at": "2022-09-04T14:38:34.238657Z",
"updated_at": "2022-09-04T14:38:34.238684Z",
"structure_string": "Sm4 Mo4 O14\n1.0\n6.392978 -0.000000 3.690987\n2.130993 6.027357 3.690987\n0.000000 0.000000 7.381975\nSm Mo O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Sm\n0.500000 0.500000 0.500001 Sm\n0.500000 0.500000 0.000000 Sm\n-0.000000 0.500000 0.500001 Sm\n0.000000 0.000000 0.000000 Mo\n-0.000000 -0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n-0.000000 0.500000 0.000000 Mo\n0.333636 0.916364 0.333637 O\n0.625000 0.625000 0.625001 O\n0.083636 0.666364 0.083637 O\n0.333636 0.333636 0.916365 O\n0.333636 0.916364 0.916365 O\n0.083636 0.083636 0.666364 O\n0.916364 0.333636 0.333637 O\n0.375000 0.375000 0.375001 O\n0.666364 0.666364 0.083637 O\n0.916364 0.916364 0.333637 O\n0.083636 0.666364 0.666365 O\n0.666364 0.083636 0.666365 O\n0.916364 0.333636 0.916365 O\n0.666364 0.083636 0.083636 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm",
"density": 7.058973045945521,
"density_atomic": 0.0773428168873527,
"volume": 284.44787616207833,
"volume_molar": 7.78629613241402,
"formula_full": "Sm4 Mo4 O14",
"formula_reduced": "Sm2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.253690368181818,
"spacegroup": 227
}
]
}