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{
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{
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"structure_string": "Fe14 Ni11 O32\n1.0\n5.926101 0.000000 0.000000\n2.937950 5.359706 0.000000\n2.963066 1.366053 19.510941\nFe Ni O\n14 11 32\ndirect\n0.512535 0.738208 0.752513 Fe\n0.613894 0.702102 0.936225 Fe\n0.058251 0.732559 0.846332 Fe\n0.125361 0.429903 0.689191 Fe\n0.045970 0.416720 0.510946 Fe\n0.318819 0.340409 0.969949 Fe\n0.058085 0.219474 0.843686 Fe\n0.585415 0.261597 0.434615 Fe\n0.578641 0.944139 0.602816 Fe\n0.538144 0.178780 0.257417 Fe\n0.074492 0.016430 0.166749 Fe\n0.061840 0.719779 0.343225 Fe\n0.552668 0.984702 0.090387 Fe\n0.546160 0.482798 0.088855 Fe\n0.564792 0.222108 0.843399 Ni\n0.569762 0.454038 0.596358 Ni\n0.074661 0.947457 0.600228 Ni\n0.816681 0.090785 0.720660 Ni\n0.817515 0.834744 0.468369 Ni\n0.060624 0.218748 0.342166 Ni\n0.562043 0.717646 0.343216 Ni\n0.313416 0.843012 0.470167 Ni\n0.306239 0.603106 0.217528 Ni\n0.047655 0.488647 0.086273 Ni\n0.812321 0.589482 0.217011 Ni\n0.419870 0.533381 0.905939 O\n0.189186 0.408340 0.788442 O\n0.952485 0.528882 0.905885 O\n0.422769 0.056109 0.906134 O\n0.703262 0.391629 0.782816 O\n0.933970 0.267043 0.654031 O\n0.184272 0.908914 0.784229 O\n0.693401 0.137729 0.531323 O\n0.454291 0.260604 0.653629 O\n0.931642 0.041498 0.892316 O\n0.704855 0.903344 0.784348 O\n0.933939 0.784968 0.656739 O\n0.440504 0.033864 0.406345 O\n0.229275 0.085448 0.540973 O\n0.176516 0.926358 0.268594 O\n0.694012 0.652932 0.531610 O\n0.450732 0.764517 0.653562 O\n0.924900 0.040814 0.407816 O\n0.188236 0.643518 0.530595 O\n0.403565 0.589496 0.400711 O\n0.720287 0.845786 0.285145 O\n0.932710 0.786244 0.153332 O\n0.668571 0.678438 0.034970 O\n0.192884 0.403135 0.278259 O\n0.431354 0.780042 0.151236 O\n0.938930 0.518077 0.411483 O\n0.888884 0.355709 0.143708 O\n0.680398 0.410574 0.279836 O\n0.218223 0.611611 0.036226 O\n0.650961 0.192672 0.040235 O\n0.447690 0.282731 0.160309 O\n0.206443 0.185721 0.038445 O\n",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.905000Z",
"spacegroup": 2
},
{
"id": "mp-531901",
"created_at": "2022-09-04T14:47:29.695230Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n-5.595201 0.000000 0.000000\n-0.139999 -10.328109 0.000000\n1.627527 2.474276 11.329662\nTi Fe O\n11 13 36\ndirect\n0.827520 0.061232 0.237655 Ti\n0.670440 0.692695 0.764916 Ti\n0.670896 0.192297 0.764437 Ti\n0.994074 0.140668 0.572506 Ti\n0.343375 0.520313 0.093933 Ti\n0.661657 0.476468 0.900777 Ti\n0.009664 0.857153 0.436706 Ti\n0.326353 0.316071 0.239064 Ti\n0.333135 0.804967 0.230430 Ti\n0.985667 0.637311 0.568635 Ti\n0.652677 0.977537 0.902860 Ti\n0.337848 0.023634 0.097682 Fe\n0.015067 0.359428 0.431327 Fe\n0.498855 0.392607 0.568465 Fe\n0.505801 0.107415 0.428303 Fe\n0.163115 0.223668 0.904749 Fe\n0.158731 0.728351 0.905936 Fe\n0.172579 0.439764 0.760973 Fe\n0.835634 0.557202 0.238511 Fe\n0.834078 0.271200 0.094875 Fe\n0.840368 0.774878 0.097417 Fe\n0.492556 0.894118 0.572224 Fe\n0.503923 0.611011 0.428432 Fe\n0.169589 0.938131 0.764100 Fe\n0.862359 0.173267 0.388011 O\n0.074820 0.129401 0.171563 O\n0.234193 0.028617 0.507807 O\n0.352784 0.277556 0.390032 O\n0.527921 0.023302 0.738258 O\n0.529391 0.522147 0.739026 O\n0.659882 0.219596 0.609037 O\n0.761425 0.476988 0.497191 O\n0.898971 0.359310 0.840094 O\n0.015234 0.615778 0.725877 O\n0.015567 0.111190 0.723675 O\n0.199968 0.352680 0.072911 O\n0.185957 0.846022 0.073537 O\n0.140309 0.308977 0.593457 O\n0.318302 0.053754 0.938225 O\n0.318180 0.551587 0.940564 O\n0.434337 0.304509 0.825888 O\n0.433812 0.804705 0.828922 O\n0.561440 0.191626 0.176548 O\n0.577484 0.696691 0.173006 O\n0.676749 0.448989 0.056565 O\n0.687128 0.953615 0.061508 O\n0.857393 0.692544 0.402817 O\n0.805487 0.644729 0.927873 O\n0.803583 0.146716 0.930264 O\n0.991670 0.384888 0.266861 O\n0.980588 0.906274 0.277719 O\n0.115120 0.637787 0.163978 O\n0.228161 0.531794 0.504913 O\n0.339712 0.781247 0.387789 O\n0.478833 0.478282 0.262719 O\n0.489924 0.975125 0.259857 O\n0.648582 0.723340 0.610372 O\n0.769601 0.973158 0.494996 O\n0.890834 0.863126 0.839878 O\n0.130697 0.812564 0.593349 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.637572351669556,
"density_atomic": 0.09164268215447909,
"volume": 654.7167606777369,
"volume_molar": 6.571327484554274,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -532.53026239,
"energy_per_atom": -8.875504373166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.47026239,
"band_gap": 1.7464,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9998229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.744000Z",
"spacegroup": 1
}
]
}