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"structure_string": "Nd1 Ti3 Fe1 Cu3 O12\n1.0\n6.349766 -0.000000 -0.000000\n-2.116589 6.091595 0.000000\n-2.116589 -3.045797 5.275475\nNd Ti Fe Cu O\n1 3 1 3 12\ndirect\n0.000000 0.000000 0.000000 Nd\n-0.000000 0.500000 -0.000000 Ti\n0.500000 0.499999 0.500000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Fe\n-0.000001 0.499999 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.123881 0.822842 0.298386 O\n0.174504 0.298385 0.475542 O\n0.304746 0.119920 0.823647 O\n0.301037 0.475542 0.177156 O\n0.698963 0.524456 0.822843 O\n0.481099 0.176352 0.296273 O\n0.695254 0.880078 0.176353 O\n0.825495 0.701613 0.524457 O\n0.876119 0.177156 0.701614 O\n0.815175 0.296272 0.119921 O\n0.184824 0.703726 0.880078 O\n0.518900 0.823646 0.703727 O\n",
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"structure_string": "Li6 Cr2 B2 As2 O14\n1.0\n0.000000 5.052467 0.030568\n6.435294 0.000000 0.000000\n0.000000 -0.748896 -8.446535\nLi Cr B As O\n6 2 2 2 14\ndirect\n0.236027 0.750000 0.094379 Li\n0.745643 0.009435 0.227707 Li\n0.745643 0.490564 0.227707 Li\n0.254356 0.509435 0.772292 Li\n0.254356 0.990564 0.772292 Li\n0.763973 0.250000 0.905620 Li\n0.209278 0.250000 0.309328 Cr\n0.790722 0.750000 0.690671 Cr\n0.701637 0.750000 0.965770 B\n0.298362 0.250000 0.034229 B\n0.273557 0.750000 0.422378 As\n0.726443 0.250000 0.577621 As\n0.509034 0.750000 0.834893 O\n0.826934 0.053263 0.708259 O\n0.826934 0.446737 0.708259 O\n0.386825 0.250000 0.530966 O\n0.139974 0.750000 0.600054 O\n0.860026 0.250000 0.399945 O\n0.634779 0.750000 0.116387 O\n0.173066 0.553263 0.291740 O\n0.173066 0.946736 0.291740 O\n0.490966 0.250000 0.165106 O\n0.040346 0.250000 0.082585 O\n0.959654 0.750000 0.917414 O\n0.613174 0.750000 0.469033 O\n0.365220 0.250000 0.883612 O\n",
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"created_at": "2022-09-04T14:38:26.435606Z",
"updated_at": "2022-09-04T14:38:26.435629Z",
"structure_string": "Sr2 Nd1 Sm1 Mn4 O12\n1.0\n5.431010 0.003980 0.046999\n0.050797 5.430774 0.046999\n0.006683 0.006626 7.716175\nSr Nd Sm Mn O\n2 1 1 4 12\ndirect\n0.749736 0.749737 0.999739 Sr\n0.249791 0.249792 0.499846 Sr\n0.753474 0.753474 0.504655 Nd\n0.256769 0.256768 0.005670 Sm\n0.250586 0.750748 0.751274 Mn\n0.750382 0.250044 0.249610 Mn\n0.250044 0.750381 0.249610 Mn\n0.750748 0.250586 0.751274 Mn\n0.473859 0.473859 0.724456 O\n0.974559 0.974558 0.222965 O\n0.034387 0.464147 0.240001 O\n0.534230 0.965771 0.742726 O\n0.209040 0.776159 0.499674 O\n0.965771 0.534230 0.742726 O\n0.776159 0.209040 0.499674 O\n0.276501 0.703459 0.999588 O\n0.039815 0.039816 0.790601 O\n0.464147 0.034387 0.240001 O\n0.703458 0.276501 0.999588 O\n0.536543 0.536543 0.286329 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Sm",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O-Sm-Sr",
"density": 6.432492531686071,
"density_atomic": 0.08788100631170638,
"volume": 227.58046180151507,
"volume_molar": 6.852607875972634,
"formula_full": "Sr2 Nd1 Sm1 Mn4 O12",
"formula_reduced": "Sr2NdSmMn4O12",
"formula_anonymous": "ABC2D4E12",
"energy_above_hull": 2.894211198025862,
"spacegroup": 8
}
]
}