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"structure_string": "Ca6 Mn2 Co2 O12\n1.0\n6.319990 -0.016608 -0.231706\n-0.246115 6.348508 -0.236927\n-0.016924 -0.017507 6.323961\nCa Mn Co O\n6 2 2 12\ndirect\n0.884778 0.249954 0.615200 Ca\n0.612603 0.887735 0.246429 Ca\n0.253630 0.612276 0.887408 Ca\n0.115202 0.750021 0.384783 Ca\n0.387427 0.112259 0.753595 Ca\n0.746396 0.387711 0.112614 Ca\n0.499958 0.500024 0.500011 Mn\n0.000013 0.000028 0.999964 Mn\n0.756860 0.749880 0.743277 Co\n0.243228 0.249992 0.256796 Co\n0.911136 0.713023 0.042279 O\n0.209627 0.417892 0.544214 O\n0.418536 0.549480 0.213419 O\n0.542317 0.213056 0.411146 O\n0.581416 0.450490 0.786606 O\n0.955756 0.082142 0.290317 O\n0.790328 0.582197 0.455826 O\n0.088837 0.286979 0.957695 O\n0.286585 0.950521 0.081477 O\n0.044280 0.917951 0.709635 O\n0.457661 0.786949 0.588836 O\n0.713444 0.049455 0.918478 O\n",
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"structure_string": "Li2 In2 P4 O14\n1.0\n0.000000 4.919140 0.065577\n8.482861 0.000000 0.000000\n0.000000 -2.399003 -6.735156\nLi In P O\n2 2 4 14\ndirect\n0.811487 0.390057 0.332505 Li\n0.188513 0.890057 0.667496 Li\n0.221481 0.248629 0.735244 In\n0.778520 0.748629 0.264757 In\n0.593124 0.068028 0.468123 P\n0.406876 0.568028 0.531877 P\n0.811949 0.460687 0.926536 P\n0.188052 0.960687 0.073464 P\n0.650247 0.305748 0.920262 O\n0.349753 0.805748 0.079738 O\n0.131756 0.041890 0.872579 O\n0.868245 0.541890 0.127421 O\n0.087833 0.437152 0.879952 O\n0.912167 0.937152 0.120048 O\n0.233655 0.414304 0.505944 O\n0.394234 0.083916 0.235154 O\n0.766346 0.914304 0.494056 O\n0.608644 0.564268 0.410546 O\n0.213883 0.715020 0.495056 O\n0.786117 0.215020 0.504944 O\n0.605767 0.583916 0.764847 O\n0.391357 0.064268 0.589454 O\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
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"structure_string": "Ba2 P4 H8 O8\n1.0\n3.148633 7.614510 0.000000\n-3.148633 7.614510 0.000000\n0.000000 0.000000 6.188214\nBa P H O\n2 4 8 8\ndirect\n0.250000 0.250000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.601804 0.601804 0.750000 P\n0.101804 0.101804 0.250000 P\n0.398196 0.398196 0.250000 P\n0.898196 0.898196 0.750000 P\n0.165487 0.922157 0.379885 H\n0.422157 0.665486 0.879884 H\n0.077843 0.834513 0.879884 H\n0.334514 0.577843 0.379885 H\n0.577843 0.334514 0.120115 H\n0.922157 0.165487 0.120115 H\n0.665486 0.422157 0.620115 H\n0.834513 0.077843 0.620115 H\n0.504526 0.803105 0.604015 O\n0.803105 0.504526 0.895984 O\n0.004526 0.303105 0.395985 O\n0.495474 0.196895 0.395985 O\n0.696895 0.995474 0.895984 O\n0.196895 0.495474 0.104015 O\n0.995474 0.696895 0.604015 O\n0.303105 0.004526 0.104015 O\n",
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"created_at": "2022-09-04T14:38:43.371030Z",
"updated_at": "2022-09-04T14:38:43.371060Z",
"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",
"nsites": 22,
"nelements": 4,
"elements": [
"Bi",
"Te",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Te",
"density": 5.901733068191151,
"density_atomic": 0.05302477784088681,
"volume": 414.90037103061746,
"volume_molar": 11.357220162375475,
"formula_full": "Bi3 Te4 Cl5 O10",
"formula_reduced": "Bi3Te4(ClO2)5",
"formula_anonymous": "A3B4C5D10",
"energy_above_hull": 1.7335167865530303,
"spacegroup": 12
}
]
}