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{
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{
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{
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"created_at": "2022-09-04T14:38:43.371030Z",
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"structure_string": "Bi3 Te4 Cl5 O10\n1.0\n7.895149 -0.012798 0.973941\n6.837923 3.946688 0.973941\n-0.127023 -0.033917 13.261207\nBi Te Cl O\n3 4 5 10\ndirect\n0.000000 0.000000 0.000000 Bi\n0.783165 0.783163 0.809241 Bi\n0.216836 0.216836 0.190759 Bi\n0.160352 0.160351 0.494643 Te\n0.839649 0.839648 0.505357 Te\n0.474345 0.474344 0.770027 Te\n0.525656 0.525655 0.229973 Te\n0.823274 0.823274 0.026658 Cl\n0.500001 0.499999 0.500000 Cl\n0.176727 0.176725 0.973342 Cl\n0.155596 0.155595 0.722816 Cl\n0.844405 0.844404 0.277184 Cl\n0.056885 0.056884 0.193513 O\n0.292924 0.292923 0.498485 O\n0.707077 0.707076 0.501515 O\n0.160488 0.160487 0.354395 O\n0.839514 0.839512 0.645605 O\n0.347784 0.347782 0.805900 O\n0.652217 0.652217 0.194100 O\n0.514648 0.514646 0.899656 O\n0.485353 0.485353 0.100344 O\n0.943117 0.943115 0.806487 O\n",
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"created_at": "2022-09-04T14:35:45.567322Z",
"updated_at": "2022-09-04T14:35:45.567344Z",
"structure_string": "Li4 Ti5 Fe3 O16\n1.0\n-5.798190 -0.000065 0.000332\n2.898953 4.923639 -0.030716\n-0.000791 0.042391 -9.521583\nLi Ti Fe O\n4 5 3 16\ndirect\n0.330410 0.660836 0.108403 Li\n0.013121 0.026272 0.006934 Li\n0.004711 0.009448 0.505282 Li\n0.660653 0.321325 0.599911 Li\n0.823969 0.647949 0.276997 Ti\n0.159102 0.807642 0.782255 Ti\n0.330720 0.661454 0.499986 Ti\n0.648518 0.807646 0.782254 Ti\n0.654632 0.309291 0.006508 Ti\n0.825755 0.172627 0.287365 Fe\n0.179696 0.359416 0.787784 Fe\n0.346855 0.172628 0.287364 Fe\n0.834506 0.669037 0.907659 O\n0.336762 0.176741 0.900743 O\n0.664385 0.328793 0.399211 O\n0.966102 0.482625 0.158934 O\n0.516510 0.482628 0.158937 O\n0.165898 0.331822 0.394836 O\n0.481511 0.510407 0.654249 O\n0.479273 0.958577 0.663318 O\n0.667485 0.838029 0.403716 O\n0.006860 0.013732 0.194385 O\n0.004518 0.009064 0.694020 O\n0.339919 0.679858 0.906674 O\n0.518477 0.036966 0.165732 O\n0.170523 0.838028 0.403716 O\n0.028873 0.510408 0.654247 O\n0.839951 0.176741 0.900740 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.219083048610551,
"density_atomic": 0.10301135264812633,
"volume": 271.8147008091859,
"volume_molar": 5.84609424610787,
"formula_full": "Li4 Ti5 Fe3 O16",
"formula_reduced": "Li4Ti5Fe3O16",
"formula_anonymous": "A3B4C5D16",
"energy_above_hull": 3.1526951488095243,
"spacegroup": 8
}
]
}