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"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
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"structure_string": "Sr4 Fe2 Cu2 S2 O6\n1.0\n3.884791 0.000000 -0.000000\n0.000000 3.884791 0.000000\n-0.000000 0.000000 15.769109\nSr Fe Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184768 Sr\n0.000000 0.500000 0.815232 Sr\n0.500000 0.000000 0.412203 Sr\n0.000000 0.500000 0.587797 Sr\n0.000000 0.500000 0.307765 Fe\n0.500000 0.000000 0.692235 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092180 S\n0.500000 0.000000 0.907820 S\n0.500000 0.500000 0.289341 O\n0.000000 0.000000 0.289341 O\n0.000000 0.000000 0.710659 O\n0.500000 0.500000 0.710659 O\n0.000000 0.500000 0.430898 O\n0.500000 0.000000 0.569102 O\n",
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"structure_string": "Li4 Fe2 Si2 C2 O14\n1.0\n0.000000 5.127399 -0.022356\n6.155897 0.000000 0.000000\n0.000000 -0.376353 -8.444556\nLi Fe Si C O\n4 2 2 2 14\ndirect\n0.780593 0.476216 0.214714 Li\n0.780593 0.023784 0.214714 Li\n0.219407 0.523784 0.785287 Li\n0.219407 0.976216 0.785287 Li\n0.208070 0.250000 0.346003 Fe\n0.791930 0.750000 0.653998 Fe\n0.295087 0.750000 0.435559 Si\n0.704914 0.250000 0.564442 Si\n0.275231 0.250000 0.047070 C\n0.724769 0.750000 0.952931 C\n0.520990 0.750000 0.856985 O\n0.801934 0.042549 0.673501 O\n0.801934 0.457452 0.673501 O\n0.175785 0.750000 0.610960 O\n0.381718 0.250000 0.539047 O\n0.618282 0.750000 0.460954 O\n0.051051 0.250000 0.117981 O\n0.198067 0.542549 0.326500 O\n0.198067 0.957452 0.326500 O\n0.479010 0.250000 0.143016 O\n0.948950 0.750000 0.882020 O\n0.715735 0.750000 0.102496 O\n0.824216 0.250000 0.389041 O\n0.284266 0.250000 0.897505 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": "2022-09-04T14:38:30.019903Z",
"updated_at": "2022-09-04T14:38:30.019932Z",
"structure_string": "Li6 Fe2 Si2 C2 O14\n1.0\n0.000000 4.941210 0.025707\n6.359260 0.000000 0.000000\n0.000000 -0.512360 -8.437657\nLi Fe Si C O\n6 2 2 2 14\ndirect\n0.234246 0.750000 0.112055 Li\n0.758554 0.984669 0.265062 Li\n0.758554 0.515331 0.265062 Li\n0.241446 0.484669 0.734938 Li\n0.241446 0.015331 0.734938 Li\n0.765754 0.250000 0.887945 Li\n0.208667 0.250000 0.346791 Fe\n0.791333 0.750000 0.653209 Fe\n0.718225 0.250000 0.580719 Si\n0.281775 0.750000 0.419281 Si\n0.281644 0.250000 0.033899 C\n0.718356 0.750000 0.966101 C\n0.538604 0.750000 0.845896 O\n0.823899 0.052440 0.693772 O\n0.823899 0.447560 0.693772 O\n0.380879 0.250000 0.558993 O\n0.175823 0.750000 0.598466 O\n0.824177 0.250000 0.401534 O\n0.636558 0.750000 0.109044 O\n0.176101 0.552440 0.306228 O\n0.176101 0.947560 0.306228 O\n0.461396 0.250000 0.154104 O\n0.029041 0.250000 0.061401 O\n0.970959 0.750000 0.938599 O\n0.619121 0.750000 0.441007 O\n0.363442 0.250000 0.890956 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Si",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-Si",
"density": 2.866385796021004,
"density_atomic": 0.09809543785928033,
"volume": 265.0480039377312,
"volume_molar": 6.13906303026943,
"formula_full": "Li6 Fe2 Si2 C2 O14",
"formula_reduced": "Li3FeSiCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.820703738461538,
"spacegroup": 11
}
]
}