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{
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"structure_string": "Fe8 Si4 O16\n1.0\n4.927782 -0.000000 0.000000\n-0.000000 6.007871 0.000000\n0.000000 0.000000 10.300966\nFe Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.015799 0.750000 0.725996 Fe\n0.515799 0.250000 0.774004 Fe\n0.984201 0.250000 0.274004 Fe\n0.484201 0.750000 0.225996 Fe\n0.500000 0.000000 0.500000 Fe\n0.569551 0.750000 0.904404 Si\n0.069551 0.250000 0.595596 Si\n0.430448 0.250000 0.095596 Si\n0.930448 0.750000 0.404404 Si\n0.262119 0.750000 0.405947 O\n0.762118 0.250000 0.094053 O\n0.215698 0.466901 0.666205 O\n0.703180 0.750000 0.053085 O\n0.203180 0.250000 0.446915 O\n0.296820 0.250000 0.946915 O\n0.796820 0.750000 0.553085 O\n0.715698 0.966901 0.833796 O\n0.215698 0.033099 0.666205 O\n0.284302 0.466901 0.166205 O\n0.784302 0.533099 0.333795 O\n0.284302 0.033099 0.166205 O\n0.784302 0.966901 0.333795 O\n0.715698 0.533099 0.833796 O\n0.237881 0.750000 0.905948 O\n0.737881 0.250000 0.594053 O\n",
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"structure_string": "Li4 Sc4 Ge4 O16\n1.0\n5.005243 -0.000000 0.000000\n-0.000000 6.015771 0.000000\n0.000000 0.000000 10.716130\nLi Sc Ge O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.995838 0.750000 0.728967 Sc\n0.495838 0.250000 0.771033 Sc\n0.004162 0.250000 0.271033 Sc\n0.504162 0.750000 0.228967 Sc\n0.949863 0.750000 0.411241 Ge\n0.449863 0.250000 0.088759 Ge\n0.050137 0.250000 0.588759 Ge\n0.550136 0.750000 0.911241 Ge\n0.783604 0.972010 0.327423 O\n0.283605 0.027990 0.172577 O\n0.783604 0.527990 0.327423 O\n0.283605 0.472010 0.172577 O\n0.216395 0.027990 0.672577 O\n0.716395 0.972010 0.827423 O\n0.704677 0.750000 0.059696 O\n0.700790 0.250000 0.594907 O\n0.295322 0.250000 0.940304 O\n0.795322 0.750000 0.559696 O\n0.299210 0.750000 0.405093 O\n0.799209 0.250000 0.094907 O\n0.716395 0.527990 0.827423 O\n0.200790 0.750000 0.905093 O\n0.204678 0.250000 0.440304 O\n0.216395 0.472010 0.672577 O\n",
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"structure_string": "Na2 Th4 F18\n1.0\n7.185680 0.027194 -2.450261\n-3.671602 6.176898 -2.450261\n-0.015403 -0.027194 7.591938\nNa Th F\n2 4 18\ndirect\n0.500000 0.000000 0.500000 Na\n0.000001 0.500001 0.500001 Na\n0.990911 0.990911 0.371343 Th\n0.380432 0.009089 -0.000000 Th\n0.619569 0.619568 0.628658 Th\n0.009089 0.380432 0.000000 Th\n0.001173 0.650480 0.255887 F\n0.394594 0.745286 0.744114 F\n0.605407 0.349520 0.350693 F\n0.650480 0.001173 0.255887 F\n0.745286 0.394593 0.744114 F\n0.998828 0.254714 0.649308 F\n0.333605 0.333605 0.577686 F\n0.000001 0.760888 0.760888 F\n0.239113 0.000000 0.239113 F\n0.760887 0.000000 0.760887 F\n0.000000 0.239114 0.239114 F\n0.254715 0.998828 0.649308 F\n0.349520 0.605407 0.350693 F\n0.755919 0.755919 0.422315 F\n0.244081 0.666395 0.000000 F\n0.666395 0.244081 -0.000000 F\n0.226123 0.226122 0.000000 F\n0.773878 0.773877 0.000000 F\n",
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"structure_string": "V6 Ni3 O18\n1.0\n4.791651 -0.043946 -0.012277\n-0.582091 6.952897 -1.490894\n0.014209 0.003167 8.774769\nV Ni O\n6 3 18\ndirect\n0.452944 0.714742 0.966799 V\n0.547056 0.285259 0.033201 V\n0.453421 0.716041 0.608170 V\n0.546579 0.283959 0.391830 V\n0.110617 0.581782 0.263157 V\n0.889383 0.418218 0.736843 V\n0.000000 0.000000 0.500000 Ni\n0.998121 0.990146 0.833698 Ni\n0.001879 0.009854 0.166302 Ni\n0.343413 0.163894 0.886740 O\n0.162483 0.849190 0.980843 O\n0.837517 0.150811 0.019157 O\n0.110709 0.828053 0.301716 O\n0.776103 0.468447 0.244730 O\n0.166976 0.852391 0.640833 O\n0.659498 0.837753 0.504022 O\n0.340502 0.162248 0.495978 O\n0.656587 0.836106 0.113260 O\n0.642267 0.800321 0.801504 O\n0.357733 0.199679 0.198496 O\n0.712349 0.479881 0.915731 O\n0.287651 0.520119 0.084269 O\n0.712409 0.476803 0.577655 O\n0.287591 0.523197 0.422345 O\n0.223897 0.531553 0.755270 O\n0.833025 0.147609 0.359167 O\n0.889291 0.171947 0.698284 O\n",
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"created_at": "2022-09-04T14:36:15.115634Z",
"updated_at": "2022-09-04T14:36:15.115663Z",
"structure_string": "K2 Li4 As2\n1.0\n4.430243 0.000000 0.000000\n-0.000000 6.256980 0.000000\n0.000000 0.000000 6.624270\nK Li As\n2 4 2\ndirect\n0.749999 0.901213 0.750000 K\n0.250000 0.098787 0.250000 K\n0.250000 0.596837 0.446387 Li\n0.749999 0.403163 0.553613 Li\n0.749999 0.403163 0.946387 Li\n0.250000 0.596837 0.053613 Li\n0.250000 0.335880 0.750000 As\n0.749999 0.664120 0.250000 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Li",
"As"
],
"chemical_system": "As-K-Li",
"density": 2.3132669267419956,
"density_atomic": 0.04356719971511635,
"volume": 183.62437917312985,
"volume_molar": 13.822648229352506,
"formula_full": "K2 Li4 As2",
"formula_reduced": "KLi2As",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5259224375,
"spacegroup": 59
}
]
}