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{
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"structure_string": "K4 B4 S14\n1.0\n6.408078 -0.000000 2.208989\n2.920458 7.289569 1.927139\n-0.035559 0.050369 10.502274\nK B S\n4 4 14\ndirect\n0.869322 0.315565 0.477694 K\n0.130678 0.684436 0.522306 K\n0.662580 0.184436 0.022306 K\n0.337421 0.815565 0.977694 K\n0.841257 0.617431 0.149087 B\n0.607774 0.882569 0.350912 B\n0.158744 0.382569 0.850912 B\n0.392226 0.117431 0.649087 B\n0.095543 0.112116 0.730501 S\n0.061840 0.612116 0.230501 S\n0.148791 0.624859 0.839127 S\n0.387223 0.124859 0.339127 S\n0.851209 0.375141 0.160873 S\n0.612777 0.875141 0.660873 S\n0.841029 0.757650 0.973794 S\n0.572474 0.742350 0.526206 S\n0.457597 0.250000 0.750000 S\n0.427526 0.257650 0.473794 S\n0.904458 0.887884 0.269499 S\n0.938160 0.387884 0.769498 S\n0.542404 0.750000 0.250000 S\n0.158971 0.242350 0.026206 S\n",
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{
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"structure_string": "Yb10 Sn6\n1.0\n9.238505 -0.000051 0.000000\n-4.619296 8.000814 0.000000\n0.000000 0.000000 6.640898\nYb Sn\n10 6\ndirect\n0.333329 0.666670 0.000000 Yb\n0.666669 0.333330 0.500000 Yb\n0.666669 0.333330 -0.000000 Yb\n0.333329 0.666670 0.500000 Yb\n0.274489 0.000010 0.250000 Yb\n0.725510 0.999990 0.750000 Yb\n0.000010 0.274487 0.250000 Yb\n0.725546 0.725546 0.250000 Yb\n0.274452 0.274453 0.750000 Yb\n0.999989 0.725512 0.750000 Yb\n0.617532 0.000005 0.250000 Sn\n0.382467 0.999994 0.750000 Sn\n0.000005 0.617531 0.250000 Sn\n0.382502 0.382502 0.250000 Sn\n0.617497 0.617497 0.750000 Sn\n-0.000006 0.382468 0.750000 Sn\n",
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{
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"structure_string": "Nb6 Cl16\n1.0\n3.396725 -5.883299 0.000000\n3.396725 5.883299 0.000000\n0.000000 0.000000 12.281528\nNb Cl\n6 16\ndirect\n0.527892 0.055786 0.246310 Nb\n0.944213 0.472106 0.246310 Nb\n0.527892 0.472107 0.246310 Nb\n0.472106 0.944213 0.753691 Nb\n0.472107 0.527892 0.753691 Nb\n0.055786 0.527892 0.753691 Nb\n0.167869 0.832129 0.618668 Cl\n0.832129 0.664258 0.381332 Cl\n0.832129 0.167869 0.381332 Cl\n0.335741 0.167870 0.381332 Cl\n0.835831 0.671663 0.864347 Cl\n0.328336 0.164168 0.864347 Cl\n0.835831 0.164167 0.864347 Cl\n0.671663 0.835831 0.135653 Cl\n0.164167 0.835831 0.135653 Cl\n0.664258 0.832129 0.618668 Cl\n0.666666 0.333332 0.642839 Cl\n0.333332 0.666666 0.357161 Cl\n0.333332 0.666666 0.904666 Cl\n0.666666 0.333332 0.095334 Cl\n0.164168 0.328336 0.135653 Cl\n0.167870 0.335741 0.618668 Cl\n",
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"created_at": "2022-09-04T14:38:17.632560Z",
"updated_at": "2022-09-04T14:38:17.632579Z",
"structure_string": "Sr4 Nb8 O24\n1.0\n0.000000 7.759223 -0.003199\n5.647193 0.000000 0.000000\n0.000000 -0.055257 -11.207408\nSr Nb O\n4 8 24\ndirect\n0.249863 0.463197 0.039284 Sr\n0.750136 0.963197 0.460716 Sr\n0.750136 0.536802 0.960716 Sr\n0.249863 0.036802 0.539284 Sr\n0.479745 0.466936 0.356935 Nb\n0.479744 0.033064 0.856935 Nb\n0.520255 0.533063 0.643065 Nb\n0.520255 0.966936 0.143065 Nb\n0.992199 0.472933 0.355896 Nb\n0.992198 0.027067 0.855896 Nb\n0.007801 0.527067 0.644104 Nb\n0.007801 0.972933 0.144104 Nb\n0.036108 0.779282 0.973583 O\n0.948249 0.133603 0.289073 O\n0.051751 0.633603 0.210927 O\n0.464216 0.778459 0.973648 O\n0.535783 0.278460 0.526353 O\n0.535783 0.221540 0.026352 O\n0.464217 0.721540 0.473648 O\n0.036108 0.720717 0.473583 O\n0.963891 0.220718 0.026417 O\n0.963891 0.279282 0.526417 O\n0.445793 0.861889 0.711631 O\n0.748504 0.964617 0.853383 O\n0.554206 0.138111 0.288369 O\n0.445793 0.638111 0.211631 O\n0.251495 0.035383 0.146617 O\n0.748504 0.535383 0.353383 O\n0.948248 0.366397 0.789073 O\n0.251495 0.464617 0.646617 O\n0.751837 0.851224 0.127963 O\n0.248163 0.351224 0.372037 O\n0.248163 0.148776 0.872037 O\n0.751836 0.648776 0.627963 O\n0.554206 0.361889 0.788369 O\n0.051751 0.866397 0.710927 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 4.996700648628336,
"density_atomic": 0.07330702099103302,
"volume": 491.0852946050495,
"volume_molar": 8.214957692437991,
"formula_full": "Sr4 Nb8 O24",
"formula_reduced": "SrNb2O6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.938978456666667,
"spacegroup": 14
}
]
}