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{
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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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"structure_string": "Zn4 H8 O8\n1.0\n4.825616 0.000000 0.000000\n0.000000 5.103708 0.000000\n0.000000 0.000000 8.581419\nZn H O\n4 8 8\ndirect\n0.573426 0.642397 0.123674 Zn\n0.426575 0.142397 0.376326 Zn\n0.073426 0.857604 0.876326 Zn\n0.926575 0.357603 0.623674 Zn\n0.961003 0.360290 0.339931 H\n0.038997 0.860290 0.160069 H\n0.538998 0.639710 0.839931 H\n0.461003 0.139710 0.660069 H\n0.255387 0.328711 0.847245 H\n0.244614 0.671289 0.347245 H\n0.755387 0.171289 0.152755 H\n0.744614 0.828712 0.652755 H\n0.887081 0.885364 0.081139 O\n0.681484 0.311741 0.223484 O\n0.318517 0.811741 0.276516 O\n0.181483 0.188260 0.776516 O\n0.818518 0.688260 0.723484 O\n0.387081 0.614636 0.918861 O\n0.612920 0.114636 0.581139 O\n0.112920 0.385364 0.418861 O\n",
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"structure_string": "Zn4 H8 O8\n1.0\n5.796284 0.000000 0.000000\n0.000000 5.938662 0.000000\n0.000000 0.000000 5.215924\nZn H O\n4 8 8\ndirect\n0.388872 0.099998 0.619778 Zn\n0.611127 0.599998 0.880221 Zn\n0.888872 0.400001 0.380221 Zn\n0.111127 0.900001 0.119778 Zn\n0.124699 0.774812 0.635196 H\n0.875300 0.274812 0.864802 H\n0.375301 0.225188 0.135197 H\n0.624698 0.725188 0.364803 H\n0.302359 0.571775 0.309468 H\n0.197641 0.428224 0.809468 H\n0.802358 0.928224 0.690531 H\n0.697641 0.071776 0.190531 H\n0.881062 0.413474 0.759247 O\n0.638811 0.878510 0.683273 O\n0.361189 0.378511 0.816725 O\n0.138811 0.621489 0.316726 O\n0.861188 0.121489 0.183274 O\n0.381062 0.086526 0.240752 O\n0.618937 0.586526 0.259248 O\n0.118937 0.913474 0.740752 O\n",
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"structure_string": "Be4 H8 O8\n1.0\n4.808533 0.000000 0.000000\n0.000000 4.810050 0.000000\n0.000000 0.000000 5.844828\nBe H O\n4 8 8\ndirect\n0.080811 0.169316 0.874994 Be\n0.580811 0.330684 0.125007 Be\n0.419188 0.830684 0.374993 Be\n0.919188 0.669316 0.625007 Be\n0.825598 0.243045 0.553069 H\n0.325599 0.256955 0.446931 H\n0.174401 0.743045 0.946931 H\n0.674401 0.756955 0.053069 H\n0.492820 0.575319 0.696869 H\n0.507180 0.075319 0.803131 H\n0.007180 0.424682 0.196869 H\n-0.007180 0.924682 0.303131 H\n0.474454 0.168544 0.356765 O\n0.918792 0.275795 0.106761 O\n0.418792 0.224205 0.893240 O\n0.581207 0.724205 0.606761 O\n0.081207 0.775795 0.393239 O\n0.025546 0.831456 0.856765 O\n0.525545 0.668544 0.143235 O\n0.974454 0.331456 0.643236 O\n",
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"created_at": "2022-09-04T14:37:08.484334Z",
"updated_at": "2022-09-04T14:37:08.484355Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.029885 -0.057740 -0.011849\n-0.067915 6.430280 0.119756\n0.005342 1.407262 7.536684\nMo H O\n2 8 10\ndirect\n0.041362 0.987346 0.280352 Mo\n0.894536 0.039759 0.773283 Mo\n0.973633 0.437782 0.261502 H\n0.772225 0.387733 0.582866 H\n0.286334 0.408617 0.543496 H\n0.012431 0.651039 0.717779 H\n0.291806 0.429981 0.028588 H\n0.766081 0.368881 0.096263 H\n0.573240 0.576535 0.906017 H\n0.495019 0.589473 0.403595 H\n0.970849 0.333453 0.670332 O\n0.963937 0.038895 0.001225 O\n0.977003 0.014922 0.504455 O\n0.507844 0.431749 -0.033089 O\n0.491965 0.441548 0.467444 O\n0.474573 0.013064 0.259420 O\n0.466860 0.043430 0.755234 O\n0.972506 0.716644 0.294287 O\n0.970603 0.332259 0.183648 O\n0.955814 0.736981 0.804997 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 3.0714881857420226,
"density_atomic": 0.10277858336973389,
"volume": 194.5930693367542,
"volume_molar": 5.859334272331869,
"formula_full": "Mo2 H8 O10",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 3.25327834,
"spacegroup": 1
}
]
}