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"updated_at": "2022-09-04T14:37:17.911950Z",
"structure_string": "Li12 Zn2 O8\n1.0\n6.524001 0.000000 0.000000\n0.000000 6.524001 -0.000000\n0.000000 -0.000000 4.638904\nLi Zn O\n12 2 8\ndirect\n0.500000 0.000000 0.960092 Li\n0.282473 0.717527 0.500000 Li\n0.000000 0.500000 0.039907 Li\n0.217527 0.217527 0.000000 Li\n0.782473 0.782473 0.000000 Li\n0.717527 0.282473 0.500000 Li\n0.500000 0.000000 0.460092 Li\n0.282473 0.282473 0.500000 Li\n0.717527 0.717527 0.500000 Li\n0.782473 0.217527 0.000000 Li\n0.000000 0.500000 0.539907 Li\n0.217527 0.782473 0.000000 Li\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.764371 0.500000 0.779995 O\n0.235629 0.500000 0.779995 O\n0.000000 0.735629 0.279995 O\n0.735629 0.000000 0.720004 O\n0.500000 0.764371 0.220005 O\n0.500000 0.235629 0.220005 O\n0.000000 0.264371 0.279995 O\n0.264371 0.000000 0.720004 O\n",
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{
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"structure_string": "Cd8 O2 F12\n1.0\n7.584569 0.000000 0.000000\n0.000000 7.584569 -0.000000\n-0.000000 0.000000 5.482510\nCd O F\n8 2 12\ndirect\n0.251231 0.000000 0.302638 Cd\n0.500000 0.248769 0.802638 Cd\n0.500000 0.751231 0.802638 Cd\n0.748769 0.000000 0.302638 Cd\n0.248769 0.500000 0.197362 Cd\n0.751231 0.500000 0.197362 Cd\n0.000000 0.251231 0.697362 Cd\n0.000000 0.748769 0.697362 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.075804 F\n0.500000 0.000000 0.575804 F\n0.287768 0.287768 0.500000 F\n0.787768 0.212232 0.000000 F\n0.212232 0.787768 0.000000 F\n0.787768 0.787768 0.000000 F\n0.212232 0.212232 0.000000 F\n0.712232 0.287768 0.500000 F\n0.287768 0.712232 0.500000 F\n0.000000 0.500000 0.924196 F\n0.712232 0.712232 0.500000 F\n0.000000 0.500000 0.424196 F\n",
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{
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"structure_string": "Li8 H6 Br2 O6\n1.0\n0.000000 5.395024 -0.059685\n7.481055 0.000000 0.000000\n0.000000 -0.380700 -6.432519\nLi H Br O\n8 6 2 6\ndirect\n0.072854 0.750000 0.919171 Li\n0.349851 0.478733 0.135101 Li\n0.349851 0.021267 0.135101 Li\n0.402312 0.750000 0.686613 Li\n0.597687 0.250000 0.313388 Li\n0.650148 0.978733 0.864900 Li\n0.650148 0.521266 0.864900 Li\n0.927145 0.250000 0.080830 Li\n0.806256 0.535297 0.230968 H\n0.806256 0.964702 0.230968 H\n0.838169 0.750000 0.628914 H\n0.161830 0.250000 0.371087 H\n0.193744 0.035297 0.769033 H\n0.193744 0.464702 0.769033 H\n0.166101 0.750000 0.334217 Br\n0.833898 0.250000 0.665784 Br\n0.289830 0.947530 0.851291 O\n0.289830 0.552469 0.851291 O\n0.244244 0.250000 0.238952 O\n0.755755 0.750000 0.761049 O\n0.710169 0.447530 0.148709 O\n0.710169 0.052469 0.148709 O\n",
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"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.354998 0.006613 -0.267154\n-0.278897 6.348879 -0.267154\n0.006321 0.006613 6.360609\nCa Sc Co O\n6 2 2 12\ndirect\n0.750000 0.380405 0.119596 Ca\n0.119595 0.750000 0.380406 Ca\n0.380405 0.119595 0.750000 Ca\n0.619595 0.880405 0.250001 Ca\n0.880405 0.249999 0.619596 Ca\n0.250000 0.619595 0.880406 Ca\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750001 Sc\n0.500000 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.456837 0.791248 0.588067 O\n0.411934 0.543162 0.208753 O\n0.208752 0.411934 0.543163 O\n0.588066 0.456837 0.791249 O\n0.708752 0.043162 0.911934 O\n0.956838 0.088066 0.291249 O\n0.291248 0.956838 0.088067 O\n0.911934 0.708752 0.043163 O\n0.043162 0.911934 0.708753 O\n0.088066 0.291248 0.956838 O\n0.543162 0.208752 0.411934 O\n0.791248 0.588066 0.456839 O\n",
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"structure_string": "Na12 Mn2 O8\n1.0\n7.484752 0.000000 0.000000\n0.000000 7.484752 0.000000\n0.000000 0.000000 5.448262\nNa Mn O\n12 2 8\ndirect\n0.787844 0.787844 0.000000 Na\n0.712155 0.712155 0.500000 Na\n0.000000 0.500000 0.083177 Na\n0.000000 0.500000 0.583177 Na\n0.712155 0.287844 0.500000 Na\n0.287844 0.287844 0.500000 Na\n0.287844 0.712155 0.500000 Na\n0.787844 0.212156 0.000000 Na\n0.500000 0.000000 0.416823 Na\n0.500000 0.000000 0.916823 Na\n0.212156 0.787844 0.000000 Na\n0.212156 0.212156 0.000000 Na\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.747027 0.500000 0.815956 O\n0.500000 0.747027 0.184043 O\n0.247027 0.000000 0.684043 O\n0.752972 0.000000 0.684043 O\n0.500000 0.252973 0.184043 O\n0.000000 0.247027 0.315956 O\n0.252973 0.500000 0.815956 O\n0.000000 0.752972 0.315956 O\n",
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"structure_string": "Ni4 Hg4 O2 F12\n1.0\n6.402519 -0.000000 3.696496\n2.134173 6.036352 3.696496\n-0.000000 -0.000000 7.392991\nNi Hg O F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500001 Hg\n0.500000 0.500000 0.000001 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625001 O\n0.928044 0.321956 0.321956 F\n0.678044 0.071956 0.071956 F\n0.678044 0.071956 0.678045 F\n0.071955 0.678044 0.071956 F\n0.321955 0.928044 0.321957 F\n0.321956 0.321956 0.928045 F\n0.928044 0.928044 0.321957 F\n0.928044 0.321956 0.928045 F\n0.071955 0.678044 0.678045 F\n0.321955 0.928044 0.928045 F\n0.678044 0.678044 0.071956 F\n0.071956 0.071956 0.678044 F\n",
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"created_at": "2022-09-04T14:37:10.220673Z",
"updated_at": "2022-09-04T14:37:10.220693Z",
"structure_string": "Ni9 O13\n1.0\n2.868826 -0.000839 -0.000579\n-1.433768 4.764483 -0.053941\n-1.430805 -2.336225 16.025572\nNi O\n9 13\ndirect\n0.000001 0.500000 0.500000 Ni\n0.397149 0.751371 0.042823 Ni\n0.602854 0.248629 0.957177 Ni\n0.667914 0.919599 0.415977 Ni\n0.332088 0.080401 0.584023 Ni\n0.186736 0.247090 0.125908 Ni\n0.813267 0.752910 0.874092 Ni\n0.329050 0.334720 0.322589 Ni\n0.670952 0.665280 0.677411 Ni\n0.996761 0.384170 0.609574 O\n0.003241 0.615830 0.390426 O\n0.300897 0.922182 0.680239 O\n0.699106 0.077818 0.319761 O\n0.428012 -0.003353 0.859698 O\n0.344803 0.463755 0.225391 O\n0.228286 0.524849 0.931896 O\n0.771716 0.475151 0.068104 O\n0.655200 0.536246 0.774609 O\n0.336936 0.202503 0.471408 O\n0.000000 0.000000 0.000000 O\n0.571992 0.003354 0.140302 O\n0.663066 0.797497 0.528592 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 5.591112265118367,
"density_atomic": 0.10061358740022218,
"volume": 218.65833997637003,
"volume_molar": 5.985415007661978,
"formula_full": "Ni9 O13",
"formula_reduced": "Ni9O13",
"formula_anonymous": "A9B13",
"energy_above_hull": 2.314771231818182,
"spacegroup": 12
}
]
}