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"structure_string": "Zr54 Os17\n1.0\n-7.042714 7.136642 7.394174\n7.042714 -7.136642 7.394174\n7.042714 7.136642 -7.394174\nZr Os\n54 17\ndirect\n0.292070 0.487739 0.421168 Zr\n0.707930 0.512261 0.578832 Zr\n0.066572 0.870903 0.578832 Zr\n0.933428 0.512261 0.804331 Zr\n0.933428 0.129097 0.421168 Zr\n0.066572 0.487739 0.195669 Zr\n0.707930 0.129097 0.195669 Zr\n0.292070 0.870903 0.804331 Zr\n0.107996 0.180096 0.288092 Zr\n0.892004 0.819904 0.711908 Zr\n0.107996 0.819904 0.927900 Zr\n0.892004 0.180096 0.072100 Zr\n0.169963 0.279793 0.109830 Zr\n0.830037 0.720207 0.890170 Zr\n0.169963 0.060132 0.890170 Zr\n0.830037 0.939868 0.109830 Zr\n0.288318 0.101539 0.186779 Zr\n0.711682 0.898461 0.813221 Zr\n0.914760 0.101539 0.813221 Zr\n0.085240 0.898461 0.186779 Zr\n0.355731 0.355731 0.000000 Zr\n0.644269 0.644269 0.000000 Zr\n0.334925 0.734620 0.399695 Zr\n0.665075 0.265380 0.600305 Zr\n0.334925 0.935230 0.600305 Zr\n0.665075 0.064770 0.399695 Zr\n0.391185 0.000000 0.391185 Zr\n0.608815 0.000000 0.608815 Zr\n0.000000 0.390396 0.390396 Zr\n0.000000 0.609604 0.609604 Zr\n0.423644 0.298973 0.507295 Zr\n0.576356 0.701027 0.492705 Zr\n0.791678 0.916349 0.492705 Zr\n0.208322 0.701027 0.124671 Zr\n0.208322 0.083651 0.507295 Zr\n0.791678 0.298973 0.875329 Zr\n0.576356 0.083651 0.875329 Zr\n0.423644 0.916349 0.124671 Zr\n0.468203 0.403645 0.299951 Zr\n0.531797 0.596355 0.700049 Zr\n0.103694 0.168252 0.700049 Zr\n0.896306 0.596355 0.064558 Zr\n0.896306 0.831748 0.299951 Zr\n0.103694 0.403645 0.935442 Zr\n0.531797 0.831748 0.935442 Zr\n0.468203 0.168252 0.064558 Zr\n0.725293 0.405499 0.319793 Zr\n0.274707 0.594501 0.680207 Zr\n0.085706 0.405499 0.680207 Zr\n0.914294 0.594501 0.319793 Zr\n0.391372 0.373921 0.765293 Zr\n0.608628 0.626079 0.234707 Zr\n0.391372 0.626079 0.017451 Zr\n0.608628 0.373921 0.982549 Zr\n0.549841 0.217206 0.332636 Os\n0.450159 0.782794 0.667364 Os\n0.884570 0.217206 0.667364 Os\n0.115430 0.782794 0.332636 Os\n0.164997 0.664997 0.500000 Os\n0.835003 0.335003 0.500000 Os\n0.213204 0.327131 0.540334 Os\n0.786796 0.672869 0.459666 Os\n0.213204 0.672869 0.886073 Os\n0.786796 0.327131 0.113927 Os\n0.337233 0.539152 0.201919 Os\n0.662767 0.460848 0.798081 Os\n0.337233 0.135314 0.798081 Os\n0.662767 0.864686 0.201919 Os\n0.000000 0.000000 0.000000 Os\n0.500000 0.192398 0.692398 Os\n0.500000 0.807602 0.307602 Os\n",
"nsites": 71,
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"elements": [
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],
"chemical_system": "Os-Zr",
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"volume": 1486.5640343811058,
"volume_molar": 12.608870230699294,
"formula_full": "Zr54 Os17",
"formula_reduced": "Zr54Os17",
"formula_anonymous": "A17B54",
"energy": -670.44483802,
"energy_per_atom": -9.442885042535211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.44483802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.025784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.026000Z",
"spacegroup": 71
},
{
"id": "mp-1215383",
"created_at": "2022-09-04T14:41:17.687604Z",
"structure_string": "Zr16 Zn4 Ag4\n1.0\n-6.333128 0.000000 -6.333128\n6.333128 -6.333128 0.000000\n0.000000 -6.333128 6.333128\nZr Zn Ag\n16 4 4\ndirect\n0.504961 0.514882 0.995039 Zr\n0.504961 0.995039 0.995039 Zr\n0.504961 0.995039 0.514882 Zr\n0.985118 0.995039 0.995039 Zr\n0.061355 0.811355 0.438645 Zr\n0.688645 0.438645 0.811355 Zr\n0.061355 0.811355 0.811355 Zr\n0.688645 0.438645 0.438645 Zr\n0.061355 0.438645 0.811355 Zr\n0.688645 0.811355 0.438645 Zr\n0.936764 0.186764 0.563236 Zr\n0.313236 0.563236 0.186764 Zr\n0.936764 0.186764 0.186764 Zr\n0.313236 0.563236 0.563236 Zr\n0.936764 0.563236 0.186764 Zr\n0.313236 0.186764 0.563236 Zr\n0.718419 0.155258 0.781581 Zn\n0.718419 0.781581 0.781581 Zn\n0.718419 0.781581 0.155258 Zn\n0.344742 0.781581 0.781581 Zn\n0.291264 0.873792 0.208736 Ag\n0.291264 0.208736 0.208736 Ag\n0.291264 0.208736 0.873792 Ag\n0.626208 0.208736 0.208736 Ag\n",
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"elements": [
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],
"chemical_system": "Ag-Zn-Zr",
"density": 7.036332648343078,
"density_atomic": 0.04724180132769422,
"volume": 508.02465878731545,
"volume_molar": 12.747483353200769,
"formula_full": "Zr16 Zn4 Ag4",
"formula_reduced": "Zr4ZnAg",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:17.574000Z",
"spacegroup": 216
}
]
}