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"structure_string": "Pr6 Ta2 O14\n1.0\n6.721436 -0.024359 -0.000000\n-2.445870 6.260671 0.000000\n-0.000000 0.000000 7.744995\nPr Ta O\n6 2 14\ndirect\n0.524943 0.073418 0.250000 Pr\n0.475057 0.926581 0.750000 Pr\n0.073418 0.524943 0.250000 Pr\n0.926582 0.475057 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.439473 0.188010 0.535966 O\n0.560527 0.811989 0.035966 O\n0.811990 0.560527 0.035966 O\n0.569646 0.569646 0.750000 O\n0.439473 0.188010 0.964035 O\n0.811990 0.560527 0.464035 O\n0.188011 0.439473 0.964035 O\n0.155317 0.893890 0.250000 O\n0.844684 0.106109 0.750000 O\n0.893891 0.155316 0.250000 O\n0.106109 0.844683 0.750000 O\n0.430354 0.430354 0.250000 O\n0.560527 0.811989 0.464035 O\n0.188011 0.439473 0.535966 O\n",
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"structure_string": "Y4 Ge4 O14\n1.0\n-0.000000 5.003965 5.003965\n5.003965 -0.000000 5.003965\n5.003965 5.003965 -0.000000\nY Ge O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.921900 0.328101 0.921900 O\n0.625001 0.625001 0.625001 O\n0.328101 0.328101 0.921900 O\n0.921900 0.921900 0.328101 O\n0.328101 0.921900 0.328101 O\n0.078101 0.671900 0.078101 O\n0.078101 0.078101 0.671900 O\n0.375000 0.375000 0.375000 O\n0.671900 0.671900 0.078101 O\n0.078101 0.671900 0.671900 O\n0.921900 0.328101 0.328101 O\n0.671900 0.078101 0.078101 O\n0.671900 0.078101 0.671900 O\n0.328101 0.921900 0.921900 O\n",
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"created_at": "2022-09-04T14:38:10.434839Z",
"updated_at": "2022-09-04T14:38:10.434871Z",
"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.838538583356722,
"density_atomic": 0.10708975682126162,
"volume": 205.43514760911395,
"volume_molar": 5.6234517088793705,
"formula_full": "Mg10 Fe1 O11",
"formula_reduced": "Mg10FeO11",
"formula_anonymous": "AB10C11",
"energy_above_hull": 1.1111629318181817,
"spacegroup": 2
}
]
}