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{
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"structure_string": "Yb8 Al4 Ge12\n1.0\n4.166518 0.000000 0.000000\n0.000000 6.929623 0.000000\n0.000000 0.000000 18.309896\nYb Al Ge\n8 4 12\ndirect\n0.750000 0.661112 0.919644 Yb\n0.250000 0.838888 0.419643 Yb\n0.750000 0.161112 0.580357 Yb\n0.250000 0.338888 0.080357 Yb\n0.750000 0.696971 0.700232 Yb\n0.250000 0.803028 0.200231 Yb\n0.750000 0.196971 0.799769 Yb\n0.250000 0.303028 0.299769 Yb\n0.750000 0.461446 0.439884 Al\n0.250000 0.038554 0.939884 Al\n0.750000 0.961446 0.060116 Al\n0.250000 0.538554 0.560116 Al\n0.750000 0.123085 0.187509 Ge\n0.750000 0.744978 0.534833 Ge\n0.250000 0.755022 0.034833 Ge\n0.750000 0.244978 0.965167 Ge\n0.250000 0.255022 0.465167 Ge\n0.750000 0.985834 0.313943 Ge\n0.250000 0.514165 0.813943 Ge\n0.750000 0.485834 0.186057 Ge\n0.250000 0.014166 0.686057 Ge\n0.750000 0.623084 0.312491 Ge\n0.250000 0.876915 0.812491 Ge\n0.250000 0.376915 0.687509 Ge\n",
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{
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"structure_string": "Cd8 Ge2 S12\n1.0\n6.882603 0.000000 2.072268\n3.146543 6.166499 2.015114\n0.002107 0.009160 12.458696\nCd Ge S\n8 2 12\ndirect\n0.286702 -0.000118 0.640081 Cd\n0.764728 0.242642 0.452932 Cd\n0.539698 0.742642 0.952932 Cd\n0.918433 0.679379 0.644085 Cd\n0.758103 0.179379 0.144085 Cd\n0.668458 0.258925 0.801259 Cd\n0.271358 0.758925 0.301258 Cd\n0.073335 0.499882 0.140081 Cd\n0.672489 0.802985 0.390355 Ge\n0.134171 0.302985 0.890355 Ge\n0.912636 0.043355 0.638259 S\n0.699533 0.835824 0.203649 S\n0.428288 0.133233 0.973901 S\n0.475189 0.128480 0.441167 S\n0.955164 0.628481 0.941167 S\n0.963557 0.098687 0.939839 S\n-0.002082 0.598687 0.439838 S\n0.011006 0.170210 0.258676 S\n0.560108 0.670210 0.758677 S\n0.260994 0.335824 0.703650 S\n0.464579 0.633233 0.473900 S\n0.405750 0.543355 0.138259 S\n",
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"structure_string": "K10 Cu2 As4\n1.0\n2.849733 -4.936913 -0.000000\n2.849733 4.936913 0.000000\n0.000000 -0.000000 18.791587\nK Cu As\n10 2 4\ndirect\n0.333355 0.666644 0.549905 K\n0.666644 0.333355 0.049905 K\n0.666644 0.333355 0.450095 K\n0.333355 0.666644 0.950095 K\n0.999984 0.000015 0.146461 K\n0.000015 0.999984 0.646461 K\n0.000015 0.999984 0.853539 K\n0.999984 0.000015 0.353539 K\n0.333275 0.666724 0.750000 K\n0.666724 0.333275 0.250000 K\n0.333388 0.666610 0.250000 Cu\n0.666610 0.333388 0.750000 Cu\n0.333305 0.666694 0.374544 As\n0.666694 0.333305 0.874544 As\n0.666694 0.333305 0.625456 As\n0.333305 0.666694 0.125456 As\n",
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{
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"created_at": "2022-09-04T14:36:39.626009Z",
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"structure_string": "K10 Cu2 As4\n1.0\n2.850241 -4.936762 -0.000000\n2.850241 4.936762 0.000000\n-0.000000 -0.000000 18.790565\nK Cu As\n10 2 4\ndirect\n0.333333 0.666667 0.549919 K\n0.666667 0.333333 0.049919 K\n0.666667 0.333333 0.450081 K\n0.333333 0.666667 0.950081 K\n0.000000 0.000000 0.146414 K\n0.000000 0.000000 0.646414 K\n0.000000 0.000000 0.853586 K\n0.000000 0.000000 0.353586 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.374544 As\n0.666667 0.333333 0.874544 As\n0.666667 0.333333 0.625456 As\n0.333333 0.666667 0.125456 As\n",
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"structure_string": "Rb8 I4 O4\n1.0\n5.632991 -0.000000 0.000000\n0.000000 7.964819 0.000000\n0.000000 -0.000000 11.787385\nRb I O\n8 4 4\ndirect\n0.250000 0.646714 0.939782 Rb\n0.250000 0.146714 0.560219 Rb\n0.750000 0.353286 0.060219 Rb\n0.750000 0.853286 0.439782 Rb\n0.250000 0.586268 0.283516 Rb\n0.250000 0.086268 0.216484 Rb\n0.750000 0.413733 0.716484 Rb\n0.750000 0.913733 0.783517 Rb\n0.250000 0.675783 0.614868 I\n0.250000 0.175783 0.885132 I\n0.750000 0.324217 0.385132 I\n0.750000 0.824217 0.114868 I\n0.250000 0.888988 0.394269 O\n0.250000 0.388987 0.105731 O\n0.750000 0.111013 0.605732 O\n0.750000 0.611013 0.894269 O\n",
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"structure_string": "K4 Cd2 C8 N8\n1.0\n7.861759 0.000000 4.538988\n2.620586 7.412137 4.538988\n0.000000 0.000000 9.077976\nK Cd C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.775456 0.775456 0.173632 C\n0.224545 0.826369 0.224544 C\n0.173632 0.775456 0.775456 C\n0.775456 0.173632 0.775456 C\n0.826369 0.224544 0.224544 C\n0.224544 0.224544 0.826369 C\n0.775456 0.775456 0.775456 C\n0.224544 0.224544 0.224544 C\n0.331400 0.722867 0.722867 N\n0.722867 0.331399 0.722867 N\n0.722867 0.722867 0.722867 N\n0.277133 0.668601 0.277133 N\n0.277133 0.277133 0.668601 N\n0.277133 0.277133 0.277133 N\n0.722867 0.722867 0.331399 N\n0.668601 0.277133 0.277133 N\n",
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"volume_molar": 13.27500990534917,
"formula_full": "Ru6 Cl18",
"formula_reduced": "RuCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.057358175625,
"spacegroup": 151
}
]
}