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"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n0.000000 5.216988 -0.438990\n6.358962 0.000000 0.000000\n0.000000 0.595946 -9.287602\nK Ti P C O\n2 2 2 2 14\ndirect\n0.907024 0.639664 0.153676 K\n0.092977 0.139664 0.846324 K\n0.264268 0.231270 0.338056 Ti\n0.735733 0.731270 0.661944 Ti\n0.296107 0.734411 0.439144 P\n0.703894 0.234411 0.560856 P\n0.473903 0.239125 0.084428 C\n0.526098 0.739125 0.915572 C\n0.399093 0.746625 0.803245 O\n0.735077 0.427834 0.656272 O\n0.738651 0.041246 0.654633 O\n0.088844 0.738302 0.575097 O\n0.434762 0.233213 0.511820 O\n0.565239 0.733213 0.488179 O\n0.600908 0.246625 0.196755 O\n0.261350 0.541245 0.345367 O\n0.264924 0.927834 0.343727 O\n0.783067 0.738142 0.869774 O\n0.216935 0.238142 0.130226 O\n0.429744 0.732313 0.044964 O\n0.911157 0.238303 0.424902 O\n0.570256 0.232313 -0.044964 O\n",
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"structure_string": "Hg4 Mo4 O14\n1.0\n0.000000 6.092264 -0.043239\n3.965494 0.000000 0.000000\n0.000000 -3.786302 -14.024186\nHg Mo O\n4 4 14\ndirect\n0.352933 0.661423 0.935802 Hg\n0.647067 0.661423 0.564198 Hg\n0.647067 0.338576 0.064198 Hg\n0.352933 0.338576 0.435802 Hg\n0.189438 0.034283 0.684575 Mo\n0.810562 0.034283 0.815426 Mo\n0.810562 0.965716 0.315426 Mo\n0.189438 0.965716 0.184575 Mo\n0.795632 0.024531 0.431194 O\n0.865459 0.972261 0.668675 O\n0.865459 0.027738 0.168675 O\n0.134541 0.027738 0.331325 O\n0.795632 0.975468 0.931194 O\n0.204368 0.975468 0.568807 O\n0.189936 0.475809 0.696418 O\n0.810064 0.524190 0.303583 O\n0.810064 0.475809 0.803583 O\n0.204368 0.024531 0.068807 O\n0.500000 0.036581 0.250000 O\n0.500000 0.963418 0.750000 O\n0.189936 0.524190 0.196418 O\n0.134541 0.972261 0.831326 O\n",
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"structure_string": "Ba2 H8 O12\n1.0\n4.216038 3.183288 -0.497185\n-4.216038 3.183288 0.497185\n-0.006311 0.000000 8.148261\nBa H O\n2 8 12\ndirect\n0.787963 0.792104 0.768217 Ba\n0.207897 0.212038 0.268217 Ba\n0.269213 0.677866 0.562182 H\n0.673949 0.273463 0.974253 H\n0.726538 0.326052 0.474254 H\n0.322135 0.730787 0.062182 H\n0.363493 0.184161 0.653371 H\n0.815839 0.636508 0.153371 H\n0.180226 0.367719 0.883054 H\n0.632282 0.819774 0.383054 H\n0.453116 0.385805 0.966343 O\n0.381610 0.457036 0.570160 O\n0.011847 0.666460 0.202480 O\n0.662234 0.015764 0.333934 O\n-0.015764 0.337767 0.833933 O\n0.192879 0.845070 0.557054 O\n0.154930 0.807122 0.057054 O\n0.802906 0.158864 0.479352 O\n0.841136 0.197094 0.979352 O\n0.614196 0.546885 0.466343 O\n0.333541 0.988154 0.702480 O\n0.542964 0.618391 0.070160 O\n",
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"created_at": "2022-09-04T14:38:14.801698Z",
"updated_at": "2022-09-04T14:38:14.801730Z",
"structure_string": "V4 Se18\n1.0\n8.174908 -0.044258 -0.492512\n-0.570289 8.076320 -1.319084\n-0.040501 -0.030176 8.203024\nV Se\n4 18\ndirect\n0.083826 0.135997 0.601145 V\n0.416175 0.398854 0.864003 V\n0.916175 0.864003 0.398855 V\n0.583826 0.601145 0.135997 V\n0.458513 0.707791 0.406937 Se\n0.041487 0.593064 0.292209 Se\n0.823334 0.993472 0.678606 Se\n0.676666 0.321394 0.006527 Se\n0.176666 0.006527 0.321394 Se\n0.323334 0.678605 0.993473 Se\n0.057052 0.846617 0.679783 Se\n0.442948 0.320216 0.153383 Se\n0.557052 0.679783 0.846617 Se\n0.250000 0.414661 0.585338 Se\n0.112885 0.290835 0.912115 Se\n0.387115 0.087884 0.709165 Se\n0.887115 0.709165 0.087885 Se\n0.612885 0.912115 0.290835 Se\n0.958513 0.406936 0.707791 Se\n0.541487 0.292208 0.593064 Se\n0.942948 0.153382 0.320217 Se\n0.750000 0.585338 0.414662 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
"V",
"Se"
],
"chemical_system": "Se-V",
"density": 4.988954997277413,
"density_atomic": 0.040674058671843004,
"volume": 540.8852895034472,
"volume_molar": 14.8058515836505,
"formula_full": "V4 Se18",
"formula_reduced": "V2Se9",
"formula_anonymous": "A2B9",
"energy_above_hull": 2.300579881818181,
"spacegroup": 15
}
]
}