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{
"id": "jvasp-37494",
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{
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{
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"structure_string": "Sm6 Si2 Cu2 Se14\n1.0\n10.485218 0.000000 -0.000000\n-5.242609 9.080465 0.000000\n-0.000000 0.000000 6.032761\nSm Si Cu Se\n6 2 2 14\ndirect\n0.643941 0.773809 0.744643 Sm\n0.226190 0.870131 0.744643 Sm\n0.356059 0.226190 0.244643 Sm\n0.870131 0.643941 0.244643 Sm\n0.129869 0.356059 0.744643 Sm\n0.773810 0.129869 0.244643 Sm\n0.666667 0.333333 0.831897 Si\n0.000000 0.000000 0.710307 Si\n0.333333 0.666667 0.331893 Cu\n0.000000 0.000000 0.210318 Cu\n0.164234 0.904709 0.224172 Se\n0.580846 0.478633 0.983584 Se\n0.478633 0.897787 0.483585 Se\n0.095290 0.259525 0.224172 Se\n0.740475 0.835765 0.224172 Se\n0.419154 0.521366 0.483585 Se\n0.666667 0.333333 0.456088 Se\n0.333333 0.666667 0.956092 Se\n0.835766 0.095290 0.724171 Se\n0.904709 0.740475 0.724171 Se\n0.521367 0.102213 0.983584 Se\n0.897787 0.419154 0.983584 Se\n0.259525 0.164234 0.724171 Se\n0.102212 0.580845 0.483585 Se\n",
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"created_at": "2022-09-04T14:37:20.225231Z",
"updated_at": "2022-09-04T14:37:20.225269Z",
"structure_string": "Sm6 Ta2 O14\n1.0\n5.424146 3.720554 0.000000\n-5.424146 3.720554 0.000000\n0.000000 -0.000000 7.623616\nSm Ta O\n6 2 14\ndirect\n0.067014 0.521419 0.250000 Sm\n0.478580 0.932985 0.750000 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.932985 0.478580 0.750000 Sm\n0.521419 0.067014 0.250000 Sm\n0.499999 0.499999 0.000000 Ta\n0.499999 0.499999 0.500000 Ta\n0.817426 0.562030 0.463582 O\n0.437968 0.182573 0.963582 O\n0.437968 0.182573 0.536419 O\n0.817426 0.562030 0.036419 O\n0.424613 0.424613 0.250000 O\n0.575386 0.575386 0.750000 O\n0.562030 0.817426 0.036419 O\n0.182573 0.437968 0.963582 O\n0.562030 0.817426 0.463582 O\n0.845536 0.108148 0.750000 O\n0.108148 0.845536 0.750000 O\n0.154463 0.891851 0.250000 O\n0.182573 0.437968 0.536419 O\n0.891851 0.154463 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Ta",
"O"
],
"chemical_system": "O-Sm-Ta",
"density": 8.03037561574942,
"density_atomic": 0.07149780174129614,
"volume": 307.7017679453088,
"volume_molar": 8.422833448488662,
"formula_full": "Sm6 Ta2 O14",
"formula_reduced": "Sm3TaO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.773228211363636,
"spacegroup": 63
}
]
}