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"updated_at": "2022-09-04T14:36:35.889348Z",
"structure_string": "Na2 As2 H8 O10\n1.0\n0.000000 5.445667 0.020948\n7.131565 0.000000 0.000000\n0.000000 -0.272920 -5.917134\nNa As H O\n2 2 8 10\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.312990 0.250000 0.523611 As\n0.687011 0.750001 0.476388 As\n0.451923 0.750001 0.038172 H\n0.323099 0.750001 0.792246 H\n0.676902 0.250000 0.207753 H\n0.548078 0.250000 0.961827 H\n0.746304 0.438575 0.582783 H\n0.746304 0.061426 0.582783 H\n0.253696 0.561426 0.417216 H\n0.253696 0.938575 0.417216 H\n0.710974 0.250000 0.044134 O\n0.192864 0.433764 0.355494 O\n0.807136 0.933765 0.644505 O\n0.807136 0.566236 0.644505 O\n0.192864 0.066236 0.355494 O\n0.234613 0.250000 0.794194 O\n0.765388 0.750001 0.205805 O\n0.627167 0.250000 0.496663 O\n0.372833 0.750001 0.503337 O\n0.289026 0.750001 0.955865 O\n",
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"structure_string": "Li4 Ti4 Fe2 O12\n1.0\n5.000869 -0.023857 -0.000000\n-2.533742 4.311544 0.000000\n0.000000 0.000000 10.241536\nLi Ti Fe O\n4 4 2 12\ndirect\n0.152011 0.652010 0.750000 Li\n0.347989 0.847988 0.250000 Li\n0.652011 0.152011 0.750000 Li\n0.847989 0.347988 0.250000 Li\n0.160126 0.839873 0.500000 Ti\n0.339874 0.660125 0.000000 Ti\n0.660126 0.339873 0.000000 Ti\n0.839874 0.160125 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.506377 0.162601 0.390745 O\n0.835072 0.835070 0.394405 O\n0.337399 0.993622 0.890745 O\n0.664928 0.664927 0.894405 O\n0.335072 0.335071 0.105596 O\n0.006377 0.662600 0.109255 O\n0.493623 0.837398 0.609255 O\n0.162601 0.506376 0.390745 O\n0.993623 0.337398 0.890745 O\n0.837399 0.493622 0.609255 O\n0.164928 0.164928 0.605596 O\n0.662601 0.006376 0.109255 O\n",
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"structure_string": "Ba2 Re2 H18\n1.0\n2.598553 -4.500827 -0.000000\n2.598553 4.500827 0.000000\n-0.000000 0.000000 9.721414\nBa Re H\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666667 0.750000 Re\n0.666667 0.333332 0.250000 Re\n0.530739 0.469260 0.125468 H\n0.469260 0.938520 0.874531 H\n0.061478 0.530739 0.874531 H\n0.938520 0.469260 0.374531 H\n0.530739 0.061478 0.374531 H\n0.469260 0.530739 0.874531 H\n0.853114 0.146885 0.250000 H\n0.146886 0.293772 0.750000 H\n0.293772 0.146886 0.250000 H\n0.530739 0.061478 0.125468 H\n0.853113 0.706227 0.250000 H\n0.146885 0.853114 0.750000 H\n0.938520 0.469260 0.125468 H\n0.061478 0.530739 0.625468 H\n0.469260 0.530739 0.625468 H\n0.469260 0.938520 0.625468 H\n0.706227 0.853113 0.750000 H\n0.530739 0.469260 0.374531 H\n",
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"structure_string": "Sb8 I4 O10\n1.0\n5.221482 0.000000 0.000000\n0.000000 7.097452 -0.847746\n0.000000 -0.086095 13.697760\nSb I O\n8 4 10\ndirect\n0.625650 0.182005 0.297063 Sb\n0.125650 0.817995 0.202937 Sb\n0.374350 0.817995 0.702937 Sb\n0.874349 0.182006 0.797063 Sb\n0.721934 0.835467 0.447355 Sb\n0.221935 0.164533 0.052645 Sb\n0.278065 0.164533 0.552645 Sb\n0.778065 0.835468 0.947355 Sb\n0.788901 0.504632 0.620237 I\n0.288901 0.495369 0.879763 I\n0.711099 0.504631 0.120237 I\n0.211099 0.495369 0.379763 I\n0.500000 0.000000 0.000000 O\n0.505659 0.935626 0.582759 O\n0.005659 0.064375 0.917241 O\n0.494341 0.064375 0.417242 O\n0.994341 0.935625 0.082759 O\n0.838165 0.928755 0.290572 O\n0.338165 0.071245 0.209428 O\n0.161834 0.071246 0.709428 O\n0.661834 0.928755 0.790572 O\n0.000000 0.000000 0.500000 O\n",
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"created_at": "2022-09-04T14:37:08.059524Z",
"updated_at": "2022-09-04T14:37:08.059549Z",
"structure_string": "Al4 Bi4 O14\n1.0\n6.234457 0.000007 3.599479\n2.078164 5.877870 3.599472\n0.000022 0.000008 7.198918\nAl Bi O\n4 4 14\ndirect\n0.500006 0.999980 0.500007 Al\n0.999980 0.500007 0.500006 Al\n0.500006 0.500007 0.999981 Al\n0.500007 0.500007 0.500007 Al\n-0.000001 0.500003 -0.000002 Bi\n0.500005 -0.000000 -0.000002 Bi\n-0.000001 0.000000 0.500003 Bi\n-0.000000 -0.000001 -0.000002 Bi\n0.587252 0.162748 0.162749 O\n0.162748 0.162748 0.587254 O\n0.587250 0.587251 0.162750 O\n0.837272 0.412726 0.412729 O\n0.412725 0.837275 0.412724 O\n0.412728 0.412726 0.837273 O\n0.412724 0.837277 0.837275 O\n0.837274 0.412724 0.837276 O\n0.162749 0.587250 0.587252 O\n0.587250 0.162750 0.587250 O\n0.374998 0.374999 0.374999 O\n0.624998 0.625004 0.625002 O\n0.837275 0.837274 0.412724 O\n0.162748 0.587253 0.162747 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 7.35101827056305,
"density_atomic": 0.08339460947858755,
"volume": 263.8060198081356,
"volume_molar": 7.221259020999732,
"formula_full": "Al4 Bi4 O14",
"formula_reduced": "Al2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.2883689727272727,
"spacegroup": 227
}
]
}