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{
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"structure_string": "Rb4 B4 Se14\n1.0\n6.894025 0.000000 2.359365\n3.098620 7.807598 2.197680\n-0.046525 0.034349 11.387742\nRb B Se\n4 4 14\ndirect\n0.662982 0.191674 0.020034 Rb\n0.337018 0.808327 0.979965 Rb\n0.125309 0.691674 0.520034 Rb\n0.874691 0.308327 0.479965 Rb\n0.613166 0.883734 0.348608 B\n0.845506 0.616267 0.151391 B\n0.386834 0.116267 0.651391 B\n0.154493 0.383734 0.848608 B\n0.421658 0.263391 0.479206 Se\n0.545914 0.750000 0.250000 Se\n0.454086 0.250000 0.750000 Se\n0.903682 0.898008 0.267532 Se\n0.069222 0.601993 0.232467 Se\n0.096318 0.101993 0.732467 Se\n0.930778 0.398008 0.767532 Se\n0.386644 0.123074 0.332937 Se\n0.613356 0.876926 0.667063 Se\n0.157346 0.623074 0.832936 Se\n0.578342 0.736610 0.520793 Se\n0.835745 0.763391 0.979206 Se\n0.164254 0.236610 0.020793 Se\n0.842654 0.376926 0.167063 Se\n",
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"created_at": "2022-09-04T14:38:14.354445Z",
"updated_at": "2022-09-04T14:38:14.354465Z",
"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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{
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"updated_at": "2022-09-04T14:38:15.415794Z",
"structure_string": "Ba4 Sb4 O14\n1.0\n-3.892474 5.369704 4.031156\n3.892474 -5.369704 4.031156\n3.892474 5.369704 -4.031156\nBa Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.203742 0.291937 0.911803 O\n0.119867 0.708063 0.411803 O\n0.545602 0.227847 0.922046 O\n0.454397 0.376444 0.682244 O\n0.194200 0.376444 0.422046 O\n0.805800 0.623556 0.577953 O\n0.880133 0.291937 0.588196 O\n0.545603 0.623556 0.317755 O\n0.796258 0.708063 0.088196 O\n0.597878 0.847877 0.749999 O\n0.402122 0.152122 0.250000 O\n0.805800 0.227848 0.182244 O\n0.454398 0.772153 0.077953 O\n0.194200 0.772152 0.817755 O\n",
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"structure_string": "Tm4 Pb4 O14\n1.0\n-5.323743 5.323743 -0.000000\n5.323743 0.000000 5.323743\n5.323743 5.323743 -0.000000\nTm Pb O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.352945 0.250000 0.897054 O\n0.102945 0.205891 0.647054 O\n0.102945 0.750000 0.102945 O\n0.647054 0.750000 0.647054 O\n0.375000 0.750000 0.375000 O\n0.625000 0.250000 0.625000 O\n0.647054 0.750000 0.102945 O\n0.897054 0.794108 0.352945 O\n0.352945 0.250000 0.352945 O\n0.352945 0.705891 0.897054 O\n0.647054 0.294108 0.102945 O\n0.897054 0.250000 0.352945 O\n0.897054 0.250000 0.897054 O\n0.102945 0.750000 0.647054 O\n",
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"structure_string": "Bi4 Ir4 O14\n1.0\n6.387040 0.000000 3.687560\n2.129013 6.021759 3.687560\n-0.000000 -0.000000 7.375120\nBi Ir O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n-0.000000 0.500000 0.000000 Ir\n0.500000 -0.000000 0.000000 Ir\n0.625000 0.625000 0.625000 O\n0.918969 0.918969 0.331031 O\n0.918969 0.331031 0.918969 O\n0.081030 0.668969 0.081031 O\n0.331030 0.918969 0.331031 O\n0.331031 0.331031 0.918969 O\n0.668969 0.668969 0.081031 O\n0.668969 0.081031 0.081031 O\n0.331030 0.918969 0.918969 O\n0.668969 0.081031 0.668969 O\n0.918969 0.331031 0.331031 O\n0.081031 0.081031 0.668969 O\n0.375000 0.375000 0.375000 O\n0.081030 0.668969 0.668969 O\n",
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"created_at": "2022-09-04T14:38:11.540890Z",
"updated_at": "2022-09-04T14:38:11.540916Z",
"structure_string": "Y4 Sn4 O14\n1.0\n6.414194 0.000000 3.703236\n2.138064 6.047359 3.703236\n0.000000 -0.000000 7.406473\nY Sn O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Y\n-0.000000 0.500000 0.500000 Y\n0.499999 0.500000 0.000001 Y\n0.499999 0.500000 0.500001 Y\n-0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.339302 0.910697 0.339304 O\n0.910696 0.339303 0.910697 O\n0.910696 0.339303 0.339304 O\n0.624999 0.625000 0.625001 O\n0.660696 0.089303 0.089304 O\n0.089303 0.660697 0.089304 O\n0.089303 0.089303 0.660697 O\n0.660696 0.660697 0.089304 O\n0.660696 0.089303 0.660697 O\n0.339302 0.910697 0.910697 O\n0.089303 0.660697 0.660697 O\n0.375000 0.375000 0.375000 O\n0.910696 0.910697 0.339305 O\n0.339303 0.339303 0.910697 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Sn",
"O"
],
"chemical_system": "O-Sn-Y",
"density": 6.094777584358737,
"density_atomic": 0.07657788977100696,
"volume": 287.2891909895562,
"volume_molar": 7.864072486207412,
"formula_full": "Y4 Sn4 O14",
"formula_reduced": "Y2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.3335480727272726,
"spacegroup": 227
}
]
}