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{
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"structure_string": "Cr8 Te16\n1.0\n3.833778 -6.640299 0.000000\n3.833778 6.640299 0.000000\n0.000000 0.000000 12.283267\nCr Te\n8 16\ndirect\n0.000000 0.500000 0.749984 Cr\n0.500000 0.500000 0.749984 Cr\n0.000000 0.000000 0.749973 Cr\n0.000000 0.000000 0.250028 Cr\n0.500000 -0.000000 0.749984 Cr\n0.500000 0.000000 0.250016 Cr\n0.500000 0.500000 0.250016 Cr\n-0.000000 0.500000 0.250016 Cr\n0.666667 0.333333 0.876203 Te\n0.666667 0.333333 0.376235 Te\n0.833338 0.166663 0.123807 Te\n0.833327 0.166674 0.623761 Te\n0.333347 0.166674 0.623761 Te\n0.333326 0.166663 0.123807 Te\n0.666674 0.833338 0.876193 Te\n0.333333 0.666667 0.123798 Te\n0.166663 0.833338 0.876193 Te\n0.166674 0.833327 0.376239 Te\n0.833327 0.666654 0.623761 Te\n0.333333 0.666667 0.623766 Te\n0.166674 0.333347 0.376239 Te\n0.166663 0.333326 0.876193 Te\n0.666654 0.833327 0.376239 Te\n0.833338 0.666674 0.123807 Te\n",
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"structure_string": "Ni3 Sn1 P4 O16\n1.0\n0.000000 4.740446 0.008803\n5.729145 0.000000 0.000000\n0.000000 -0.052339 -9.688488\nNi Sn P O\n3 1 4 16\ndirect\n0.928616 0.500000 0.730208 Ni\n0.575242 0.500000 0.223280 Ni\n0.422695 0.000000 0.769916 Ni\n0.068967 0.000000 0.276680 Sn\n0.869743 0.000000 0.596258 P\n0.627318 0.000000 0.076846 P\n0.379206 0.500000 0.908377 P\n0.123159 0.500000 0.420672 P\n0.283235 0.709261 0.345672 O\n0.190841 0.000000 0.609621 O\n0.311049 0.000000 0.106233 O\n0.221041 0.289188 0.835062 O\n0.221041 0.710811 0.835062 O\n0.324772 0.500000 0.063631 O\n0.678557 0.000000 0.923226 O\n0.810878 0.500000 0.387688 O\n0.781392 0.208527 0.155259 O\n0.699987 0.500000 0.888811 O\n0.283235 0.290739 0.345672 O\n0.717710 0.787553 0.666186 O\n0.717710 0.212447 0.666186 O\n0.801798 0.000000 0.439150 O\n0.781392 0.791472 0.155259 O\n0.180426 0.500000 0.575052 O\n",
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"structure_string": "Yb4 B16 Os4\n1.0\n3.559729 0.000000 0.000000\n0.000000 5.945203 0.000000\n0.000000 -0.000000 11.504031\nYb B Os\n4 16 4\ndirect\n0.000000 0.129166 0.150023 Yb\n0.000000 0.870833 0.849977 Yb\n0.000000 0.629166 0.349977 Yb\n0.000000 0.370833 0.650023 Yb\n0.500000 0.113615 0.547489 B\n0.500000 0.886385 0.452511 B\n0.500000 0.613615 0.952511 B\n0.500000 0.386385 0.047489 B\n0.500000 0.135703 0.969834 B\n0.500000 0.864296 0.030166 B\n0.500000 0.635703 0.530166 B\n0.500000 0.364297 0.469834 B\n0.500000 0.213192 0.814799 B\n0.500000 0.786808 0.185201 B\n0.500000 0.713192 0.685201 B\n0.500000 0.286808 0.314799 B\n0.500000 0.025579 0.691958 B\n0.500000 0.974420 0.308042 B\n0.500000 0.525579 0.808042 B\n0.500000 0.474421 0.191958 B\n0.000000 0.136673 0.411216 Os\n0.000000 0.863327 0.588784 Os\n0.000000 0.636673 0.088784 Os\n0.000000 0.363327 0.911216 Os\n",
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"created_at": "2022-09-04T14:37:37.050560Z",
"updated_at": "2022-09-04T14:37:37.050583Z",
"structure_string": "K4 Sc4 F16\n1.0\n4.105280 -0.000000 0.000000\n-2.052639 7.364701 -2.402229\n0.000000 0.033488 13.386592\nK Sc F\n4 4 16\ndirect\n0.633383 0.266767 0.363761 K\n0.366617 0.733233 0.636239 K\n0.244183 0.488365 0.135877 K\n0.755817 0.511635 0.864122 K\n0.972374 0.944749 0.139592 Sc\n0.876933 0.753868 0.386532 Sc\n0.123067 0.246132 0.613467 Sc\n0.027626 0.055251 0.860408 Sc\n0.162468 0.324935 0.929261 F\n0.837532 0.675065 0.070738 F\n0.179898 0.359796 0.501406 F\n0.820102 0.640204 0.498594 F\n0.000000 0.000000 0.500000 F\n0.895762 0.791524 0.782461 F\n0.104237 0.208476 0.217539 F\n0.763537 0.527075 0.268005 F\n0.236463 0.472925 0.731995 F\n0.470252 0.940504 0.143907 F\n0.529748 0.059496 0.856093 F\n0.954821 0.909641 0.284834 F\n0.045179 0.090359 0.715166 F\n0.000000 0.000000 0.000000 F\n0.380567 0.761135 0.382485 F\n0.619433 0.238865 0.617515 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Sc",
"F"
],
"chemical_system": "F-K-Sc",
"density": 2.6244403391783546,
"density_atomic": 0.05925009913992649,
"volume": 405.06261336915253,
"volume_molar": 10.163933643010395,
"formula_full": "K4 Sc4 F16",
"formula_reduced": "KScF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 12
}
]
}