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{
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"structure_string": "Ba4 Cu2 Ge4 O14\n1.0\n5.468101 0.000000 0.000000\n0.000000 8.583966 0.000000\n0.000000 0.000000 8.583966\nBa Cu Ge O\n4 2 4 14\ndirect\n0.993592 0.334028 0.165973 Ba\n0.006407 0.834028 0.334028 Ba\n0.993592 0.665973 0.834028 Ba\n0.006407 0.165973 0.665973 Ba\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.476427 0.361016 0.861016 Ge\n0.476427 0.638985 0.138985 Ge\n0.523573 0.138985 0.361016 Ge\n0.523573 0.861016 0.638985 Ge\n0.795770 0.366624 0.866624 O\n0.204230 0.133377 0.366624 O\n0.669549 0.684792 0.581107 O\n0.795770 0.633377 0.133377 O\n0.204230 0.866624 0.633377 O\n0.669549 0.081107 0.184792 O\n0.330451 0.184792 0.918893 O\n0.330451 0.815209 0.081107 O\n0.669549 0.918893 0.815209 O\n0.330451 0.581107 0.315208 O\n0.330451 0.418893 0.684792 O\n0.669549 0.315208 0.418893 O\n0.654282 0.000000 0.500000 O\n0.345718 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:43.123850Z",
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"structure_string": "As2 S6 Cl6 F12\n1.0\n7.006385 -0.178899 2.746323\n3.075618 6.994685 1.171989\n-0.065731 0.182721 9.922130\nAs S Cl F\n2 6 6 12\ndirect\n0.954187 0.740301 0.254116 As\n0.045812 0.259700 0.745884 As\n0.523625 0.302263 0.392267 S\n0.737611 0.834589 0.927414 S\n0.262389 0.165411 0.072586 S\n0.476375 0.697738 0.607733 S\n0.488122 0.236415 0.973165 S\n0.511878 0.763586 0.026835 S\n0.661083 0.278803 0.534382 Cl\n0.201901 0.159781 0.296316 Cl\n0.798099 0.840219 0.703684 Cl\n0.724828 0.323069 0.200916 Cl\n0.275171 0.676931 0.799084 Cl\n0.338917 0.721197 0.465618 Cl\n0.793418 0.399592 0.739521 F\n0.054104 0.888145 0.119063 F\n0.945896 0.111856 0.880936 F\n0.917922 0.885765 0.389962 F\n0.082077 0.114235 0.610038 F\n0.852861 0.591726 0.389001 F\n0.147139 0.408275 0.610999 F\n0.006852 0.406200 0.882072 F\n0.297073 0.119001 0.752087 F\n0.206581 0.600409 0.260478 F\n-0.006852 0.593801 0.117928 F\n0.702926 0.881000 0.247913 F\n",
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{
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"created_at": "2022-09-04T14:35:51.861040Z",
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"structure_string": "Bi8 Te4 O20\n1.0\n5.578190 0.000000 0.000000\n-2.789095 8.303524 0.000000\n0.000000 0.000000 11.553980\nBi Te O\n8 4 20\ndirect\n0.437090 0.830402 0.610558 Bi\n0.937090 0.830402 0.389442 Bi\n0.106687 0.169598 0.610558 Bi\n0.258243 0.500000 0.873729 Bi\n0.758243 0.500000 0.126271 Bi\n0.749772 0.500000 0.615479 Bi\n0.249772 0.500000 0.384521 Bi\n0.606687 0.169598 0.389442 Bi\n0.951179 0.838479 0.870867 Te\n0.112701 0.161521 0.129133 Te\n0.451179 0.838479 0.129133 Te\n0.612701 0.161521 0.870867 Te\n0.938815 0.297535 0.063302 O\n0.641279 0.702464 0.936698 O\n0.236892 0.000000 0.500000 O\n0.736892 0.000000 0.500000 O\n0.876308 0.315328 0.788582 O\n0.897131 0.081631 0.256632 O\n0.815498 0.918368 0.743368 O\n0.141279 0.702464 0.063302 O\n0.438815 0.297535 0.936698 O\n0.388500 0.500000 0.704137 O\n0.888500 0.500000 0.295863 O\n0.630924 0.675829 0.511531 O\n0.955095 0.324171 0.488469 O\n0.130924 0.675829 0.488469 O\n0.455095 0.324171 0.511531 O\n0.060980 0.684672 0.788582 O\n0.376308 0.315328 0.211418 O\n0.560980 0.684672 0.211418 O\n0.315498 0.918368 0.256632 O\n0.397131 0.081631 0.743368 O\n",
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"structure_string": "Nb4 Te16 Ir4\n1.0\n3.832548 0.000000 0.000000\n0.000000 12.700814 0.000000\n0.000000 0.000000 13.378086\nNb Te Ir\n4 16 4\ndirect\n0.000000 0.054592 0.004691 Nb\n0.500000 0.945407 0.504691 Nb\n0.000000 0.270424 0.491665 Nb\n0.500000 0.729575 0.991666 Nb\n0.500000 0.150511 0.607893 Te\n0.000000 0.849489 0.107893 Te\n0.500000 0.323580 0.348366 Te\n0.000000 0.676420 0.848366 Te\n0.500000 0.435641 0.895450 Te\n0.000000 0.564359 0.395449 Te\n0.500000 0.585922 0.137895 Te\n0.000000 0.414078 0.637895 Te\n0.500000 0.654296 0.596205 Te\n0.500000 0.806248 0.354532 Te\n0.000000 0.892228 0.647867 Te\n0.000000 0.193752 0.854532 Te\n0.500000 0.934263 0.891206 Te\n0.000000 0.065736 0.391206 Te\n0.000000 0.345704 0.096205 Te\n0.500000 0.107772 0.147867 Te\n0.500000 0.246659 0.992489 Ir\n0.000000 0.753340 0.492489 Ir\n0.500000 0.465415 0.499945 Ir\n0.000000 0.534585 0.999945 Ir\n",
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"formula_full": "Nb4 Te16 Ir4",
"formula_reduced": "NbTe4Ir",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.4816419277777784,
"spacegroup": 31
}
]
}