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"structure_string": "Dy4 Ga4 O12\n1.0\n5.284080 0.000000 0.000000\n0.000000 5.593996 0.000000\n0.000000 0.000000 7.598511\nDy Ga O\n4 4 12\ndirect\n0.019211 0.069462 0.990925 Dy\n0.480789 0.569463 0.990925 Dy\n0.519211 0.430538 0.490925 Dy\n0.980789 0.930538 0.490925 Dy\n0.000000 0.499998 0.240926 Ga\n0.500000 -0.000003 0.240926 Ga\n0.500000 0.000003 0.740926 Ga\n-0.000000 0.500003 0.740926 Ga\n0.806680 0.195579 0.296826 O\n0.693320 0.695580 0.296826 O\n0.693318 0.695580 0.685026 O\n0.609829 0.963332 0.990926 O\n0.390171 0.036668 0.490926 O\n0.193318 0.804421 0.185026 O\n0.306680 0.304421 0.796826 O\n0.193320 0.804422 0.796826 O\n0.806682 0.195580 0.685026 O\n0.109829 0.536669 0.490926 O\n0.306682 0.304420 0.185026 O\n0.890171 0.463332 0.990926 O\n",
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{
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"structure_string": "Li4 Ni4 O4 F8\n1.0\n0.000000 4.887302 0.008049\n4.845479 0.000000 0.000000\n0.000000 -4.636660 -8.204209\nLi Ni O F\n4 4 4 8\ndirect\n0.274503 0.969077 0.242251 Li\n0.725497 0.469077 0.257749 Li\n0.274503 0.530923 0.742251 Li\n0.725497 0.030923 0.757749 Li\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.935726 0.107180 0.037944 O\n0.064274 0.607180 0.462056 O\n0.935726 0.392820 0.537944 O\n0.064274 0.892820 0.962056 O\n0.638449 0.410694 0.741220 F\n0.733028 0.857970 0.587799 F\n0.266972 0.357970 0.912201 F\n0.361550 0.910694 0.758780 F\n0.638449 0.089306 0.241220 F\n0.733028 0.642031 0.087799 F\n0.266972 0.142031 0.412201 F\n0.361550 0.589306 0.258780 F\n",
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"structure_string": "H8 C8 S2 O2\n1.0\n5.104123 0.037714 -0.065639\n-0.611062 6.129087 -1.835010\n0.141011 -0.028691 6.555091\nH C S O\n8 8 2 2\ndirect\n0.326593 0.171742 0.985468 H\n0.609886 0.309653 0.427053 H\n0.566079 0.043169 0.264653 H\n0.378506 0.439102 0.146365 H\n0.326599 0.671730 0.485439 H\n0.609900 0.809713 0.927023 H\n0.566070 0.543208 0.764679 H\n0.378492 0.939099 0.646319 H\n0.846519 0.240832 0.148967 C\n0.846516 0.740809 0.648929 C\n0.351776 0.768251 0.653622 C\n0.590985 0.714212 0.758778 C\n0.590984 0.214189 0.258796 C\n0.351777 0.268250 0.153654 C\n0.101388 0.245137 0.270608 C\n0.101387 0.745139 0.770576 C\n0.087977 0.228096 0.514508 S\n0.087975 0.728105 0.014478 S\n0.856044 0.750860 0.464086 O\n0.856052 0.250949 0.964148 O\n",
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"structure_string": "Sc8 S12\n1.0\n6.261234 0.006332 -1.173503\n-2.350894 5.803136 -1.173503\n0.001975 0.002933 11.631551\nSc S\n8 12\ndirect\n0.127254 0.377254 0.754508 Sc\n0.872746 0.622746 0.245492 Sc\n0.377254 0.127254 0.254508 Sc\n0.791315 0.041316 0.082631 Sc\n0.958683 0.208684 0.417369 Sc\n0.208684 0.958684 0.917369 Sc\n0.041316 0.791316 0.582631 Sc\n0.622746 0.872746 0.745492 Sc\n0.540354 0.283626 0.087702 S\n0.195925 0.952653 0.412298 S\n0.882500 0.632501 0.750000 S\n0.459645 0.716374 0.912298 S\n0.804074 0.047347 0.587702 S\n0.283625 0.540354 0.587702 S\n0.952651 0.195924 0.912298 S\n0.632501 0.882501 0.250000 S\n0.117499 0.367499 0.250000 S\n0.367498 0.117498 0.750000 S\n0.047348 0.804076 0.087702 S\n0.716374 0.459646 0.412298 S\n",
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{
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"structure_string": "Ag10 Sb2 S8\n1.0\n7.321709 0.018803 0.000000\n-3.157197 6.606049 -0.000000\n-0.000000 -0.000000 8.785371\nAg Sb S\n10 2 8\ndirect\n0.559448 0.804966 0.488909 Ag\n0.868574 0.744810 0.669288 Ag\n0.440552 0.195034 0.988909 Ag\n0.857615 0.142385 0.831818 Ag\n0.142385 0.857615 0.331818 Ag\n0.255190 0.131426 0.669288 Ag\n0.744809 0.868574 0.169288 Ag\n0.195034 0.440552 0.488909 Ag\n0.131426 0.255190 0.169288 Ag\n0.804966 0.559448 0.988909 Ag\n0.325841 0.674159 0.898569 Sb\n0.674159 0.325841 0.398569 Sb\n0.499628 0.967407 0.725684 S\n0.500372 0.032593 0.225684 S\n0.028814 0.971186 0.978606 S\n0.971185 0.028814 0.478606 S\n0.516052 0.483948 0.797747 S\n0.483948 0.516052 0.297747 S\n0.032593 0.500372 0.725684 S\n0.967407 0.499628 0.225684 S\n",
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"formula_reduced": "ThTa2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 3.69547885,
"spacegroup": 12
}
]
}