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"structure_string": "K1 Ba1 Li1 Zn1 F6\n1.0\n4.962240 -0.000000 2.864950\n1.654080 4.678444 2.864950\n0.000000 0.000000 5.729901\nK Ba Li Zn F\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Li\n0.750000 0.749999 0.750000 Zn\n0.001620 0.498379 0.498380 F\n0.001620 0.001620 0.498380 F\n0.498380 0.001620 0.498380 F\n0.498380 0.498379 0.001620 F\n0.001620 0.498379 0.001620 F\n0.498380 0.001620 0.001620 F\n",
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"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.777418 0.000000 0.000000\n0.000000 5.616467 0.000000\n0.000000 0.000000 8.215352\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.497629 0.000000 0.568878 Li\n-0.002371 0.500000 0.431122 Li\n0.626747 0.000000 0.979785 Mn\n0.126746 0.500000 0.020214 Mn\n0.188929 0.000000 0.227055 P\n0.688930 0.500000 0.772945 P\n0.665893 0.640292 0.214911 H\n0.165893 0.859708 0.785089 H\n0.165893 0.140292 0.785089 H\n0.665893 0.359708 0.214911 H\n0.833711 0.720935 0.857254 O\n0.238025 0.000000 0.410473 O\n0.875294 0.000000 0.187524 O\n0.292795 0.000000 0.774581 O\n0.333711 0.220935 0.142746 O\n0.833711 0.279066 0.857254 O\n0.792795 0.500000 0.225418 O\n0.738025 0.500000 0.589527 O\n0.375294 0.500000 0.812476 O\n0.333711 0.779066 0.142746 O\n",
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"created_at": "2022-09-04T14:38:36.252175Z",
"updated_at": "2022-09-04T14:38:36.252204Z",
"structure_string": "Y2 Sn6 Se4 Cl2 O16\n1.0\n7.126600 0.000000 0.000000\n0.000000 7.399157 0.000000\n0.000000 0.000000 10.458472\nY Sn Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.678603 0.000000 Y\n0.000000 0.321398 0.500000 Y\n0.750000 0.000000 0.750000 Sn\n0.750000 0.000000 0.250000 Sn\n0.250000 0.000000 0.750000 Sn\n0.000000 0.833484 0.500000 Sn\n0.500000 0.166517 0.000000 Sn\n0.250000 0.000000 0.250000 Sn\n0.500000 0.438699 0.318632 Se\n0.000000 0.561301 0.181368 Se\n0.000000 0.561301 0.818632 Se\n0.500000 0.438699 0.681368 Se\n0.500000 0.879822 0.500000 Cl\n0.000000 0.120178 0.000000 Cl\n0.190538 0.701055 0.151236 O\n0.809462 0.701055 0.151236 O\n0.690538 0.298945 0.651236 O\n0.000000 0.071723 0.375628 O\n0.500000 0.928278 0.124372 O\n0.309462 0.298945 0.651236 O\n0.190538 0.701055 0.848763 O\n0.500000 0.928278 0.875628 O\n0.309462 0.298945 0.348764 O\n0.690538 0.298945 0.348764 O\n0.809462 0.701055 0.848763 O\n0.000000 0.559927 0.349647 O\n0.500000 0.440074 0.849647 O\n0.000000 0.559927 0.650353 O\n0.000000 0.071723 0.624372 O\n0.500000 0.440074 0.150353 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Y",
"Sn",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-Sn-Y",
"density": 4.615343403168118,
"density_atomic": 0.05439868364321848,
"volume": 551.483932897334,
"volume_molar": 11.070379569287134,
"formula_full": "Y2 Sn6 Se4 Cl2 O16",
"formula_reduced": "YSn3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 2.088285290055555,
"spacegroup": 59
}
]
}