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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:29.236493Z",
"structure_string": "Hf34 O68\n1.0\n10.988637 -0.363057 -0.073223\n-0.356688 10.861292 -0.218284\n-0.089634 -0.226167 11.132822\nHf O\n34 68\ndirect\n0.649092 0.504952 0.010815 Hf\n0.397607 0.398812 0.044289 Hf\n0.642526 0.742766 0.489649 Hf\n0.158298 0.532189 0.406524 Hf\n0.548613 0.017262 0.150913 Hf\n0.659087 0.685092 0.755454 Hf\n0.500229 0.959481 0.658693 Hf\n0.409636 0.698592 0.905974 Hf\n0.906989 0.489673 0.874320 Hf\n0.136678 0.328324 0.625946 Hf\n0.013068 0.029134 0.114748 Hf\n0.071824 0.808984 0.311284 Hf\n0.861337 0.561579 0.286777 Hf\n0.416581 0.220114 0.605564 Hf\n0.986308 0.285640 0.288594 Hf\n0.266907 0.215582 0.295186 Hf\n0.285408 0.915210 0.134639 Hf\n0.693852 0.443082 0.543268 Hf\n0.118954 0.634636 0.071450 Hf\n0.375616 0.753327 0.354666 Hf\n0.660715 0.771539 0.217305 Hf\n0.617878 0.229773 0.816675 Hf\n0.545983 0.334732 0.315498 Hf\n0.202696 0.986595 0.639936 Hf\n0.978100 0.844425 0.843345 Hf\n0.720716 0.940995 0.909088 Hf\n0.695318 0.096394 0.424093 Hf\n0.386903 0.563786 0.644726 Hf\n0.951230 0.617876 0.591637 Hf\n0.966838 0.043872 0.450925 Hf\n0.746995 0.257095 0.114478 Hf\n0.122172 0.323836 0.990170 Hf\n0.300304 0.072059 0.892795 Hf\n0.948119 0.161208 0.782182 Hf\n0.245472 0.490867 0.018734 O\n0.374602 0.353763 0.217136 O\n0.105456 0.850246 0.132983 O\n0.371304 0.084487 0.224979 O\n0.874409 0.995056 0.793083 O\n0.580644 0.330601 0.667849 O\n0.482121 0.578674 0.033700 O\n0.878468 0.484656 0.697355 O\n0.124574 0.991416 0.809735 O\n0.033985 0.670153 0.431293 O\n0.897005 0.167855 0.158045 O\n0.449777 0.845749 0.192220 O\n0.136213 0.280401 0.166237 O\n0.641739 0.947344 0.307315 O\n0.870962 0.187877 0.398161 O\n0.304488 0.669256 0.758098 O\n0.731652 0.611931 0.146335 O\n0.627124 0.036600 0.791741 O\n0.339984 0.931902 0.758086 O\n0.188577 0.043695 0.044619 O\n0.321857 0.388013 0.642354 O\n0.102988 0.508104 0.585358 O\n0.442947 0.154559 0.776931 O\n0.093206 0.925693 0.500062 O\n0.660392 0.115367 0.012622 O\n0.798579 0.244675 0.780851 O\n0.015659 0.464672 0.025353 O\n0.803821 0.979447 0.498424 O\n0.982305 0.669942 0.194543 O\n0.232985 0.175422 0.673743 O\n0.414522 0.997873 0.007118 O\n0.798032 0.787743 0.840839 O\n0.904417 0.933374 0.006694 O\n0.822713 0.378404 0.239826 O\n0.012888 0.171287 0.605481 O\n0.851129 0.497968 0.459495 O\n0.271882 0.750639 0.017153 O\n0.097868 0.129162 0.324283 O\n0.536014 0.355470 0.926111 O\n0.160672 0.338663 0.429189 O\n0.355304 0.036634 0.555837 O\n0.219097 0.645318 0.263383 O\n0.743653 0.567727 0.872316 O\n0.007980 0.665798 0.920192 O\n0.465654 0.827083 0.503241 O\n0.404713 0.262164 0.424448 O\n0.784855 0.377354 0.983511 O\n0.665870 0.283998 0.450963 O\n0.630942 0.834704 0.651637 O\n0.662895 0.888071 0.078126 O\n0.250288 0.879684 0.318405 O\n0.562428 0.802502 0.872516 O\n0.292851 0.258213 0.953185 O\n0.772988 0.669329 0.600507 O\n0.324975 0.609363 0.474290 O\n0.541137 0.691669 0.326958 O\n0.014564 0.766725 0.688329 O\n0.627787 0.171689 0.247926 O\n0.026773 0.468618 0.290160 O\n0.061902 0.348527 0.799494 O\n0.009678 0.172579 0.955630 O\n0.610191 0.488751 0.392774 O\n0.565422 0.593342 0.588216 O\n0.503241 0.575660 0.798837 O\n0.594221 0.378165 0.141988 O\n0.574088 0.095562 0.558529 O\n0.775398 0.729236 0.354277 O\n0.955521 0.941114 0.285326 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Hf",
"O"
],
"chemical_system": "Hf-O",
"density": 8.957834590335102,
"density_atomic": 0.07688581172932327,
"volume": 1326.6426887589,
"volume_molar": 7.832577460716632,
"formula_full": "Hf34 O68",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
"energy": -1061.63572583,
"energy_per_atom": -10.408193390490196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.91972583,
"band_gap": 3.7788,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.783000Z",
"spacegroup": 1
}
]
}