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"structure_string": "Te2 W4 Se2 S4\n1.0\n3.314439 0.000002 0.000001\n-1.657218 2.870383 -0.000032\n0.000008 -0.000420 38.881508\nTe W Se S\n2 4 2 4\ndirect\n0.666688 0.333376 0.419319 Te\n0.666700 0.333400 0.518369 Te\n0.333321 0.666643 0.093955 W\n0.333361 0.666721 0.468872 W\n0.666695 0.333390 0.281141 W\n0.666622 0.333245 0.658978 W\n0.333294 0.666588 0.702226 Se\n0.333280 0.666561 0.615617 Se\n0.333369 0.666740 0.320615 S\n0.666655 0.333307 0.054592 S\n0.666659 0.333316 0.133400 S\n0.333352 0.666702 0.241665 S\n",
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"structure_string": "K8 Fe4 O10\n1.0\n0.000000 6.355796 0.066505\n5.978986 0.000000 0.000000\n0.000000 -2.438359 -9.759578\nK Fe O\n8 4 10\ndirect\n0.727273 0.877974 0.481701 K\n0.908637 0.092993 0.164262 K\n0.272727 0.122026 0.518299 K\n0.908637 0.407008 0.664262 K\n0.091363 0.907008 0.835738 K\n0.272728 0.377974 0.018299 K\n0.727273 0.622027 0.981701 K\n0.091363 0.592993 0.335738 K\n0.407956 0.883617 0.155798 Fe\n0.407956 0.616384 0.655798 Fe\n0.592045 0.116384 0.844202 Fe\n0.592045 0.383617 0.344202 Fe\n0.500000 0.000000 -0.000000 O\n0.386803 0.144850 0.269193 O\n0.613198 0.855151 0.730807 O\n0.863944 0.261139 0.403184 O\n0.386803 0.355150 0.769193 O\n0.136056 0.761139 0.096816 O\n0.500000 0.500000 0.500000 O\n0.136056 0.738862 0.596816 O\n0.613198 0.644850 0.230807 O\n0.863944 0.238862 0.903184 O\n",
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"structure_string": "Si6 O12\n1.0\n8.537085 0.005748 -4.415405\n-7.256053 4.497947 -4.415405\n0.001635 0.005748 9.611327\nSi O\n6 12\ndirect\n0.817389 0.682613 0.250002 Si\n0.182612 0.317389 0.750001 Si\n0.250001 0.817390 0.682613 Si\n0.750000 0.182612 0.317389 Si\n0.682612 0.250001 0.817390 Si\n0.317389 0.750001 0.182613 Si\n-0.000000 0.000000 0.500000 O\n0.750000 0.489677 0.010325 O\n0.510325 0.989677 0.250002 O\n0.500000 0.000000 0.000000 O\n0.250000 0.510325 0.989677 O\n0.010325 0.750001 0.489677 O\n0.489676 0.010325 0.750001 O\n0.000001 0.500000 0.000001 O\n0.989676 0.250001 0.510325 O\n0.000000 0.500001 0.500001 O\n0.500000 0.000001 0.500001 O\n0.500000 0.500001 0.000001 O\n",
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"structure_string": "Ba4 Th4 O12\n1.0\n6.377952 -0.000000 0.000000\n0.000000 6.423227 0.000000\n0.000000 -0.000000 9.028432\nBa Th O\n4 4 12\ndirect\n0.509407 0.531333 0.250000 Ba\n0.990593 0.031332 0.250000 Ba\n0.490593 0.468668 0.750000 Ba\n0.009407 0.968668 0.750000 Ba\n-0.000000 0.500000 -0.000000 Th\n0.500000 0.000000 0.500000 Th\n-0.000000 0.500000 0.500000 Th\n0.500000 0.000000 -0.000000 Th\n0.287951 0.712043 0.549327 O\n0.212049 0.212043 0.950672 O\n0.287951 0.712043 0.950672 O\n0.212049 0.212043 0.549327 O\n0.712049 0.287958 0.450672 O\n0.091279 0.471719 0.250000 O\n0.908721 0.528281 0.750000 O\n0.591279 0.028281 0.750000 O\n0.787951 0.787958 0.450672 O\n0.408721 0.971720 0.250000 O\n0.787951 0.787958 0.049328 O\n0.712049 0.287958 0.049328 O\n",
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"structure_string": "Hg8 Cl4 O4\n1.0\n7.461892 0.428640 0.783638\n-3.555575 5.278449 -1.810707\n1.256037 0.180948 9.137779\nHg Cl O\n8 4 4\ndirect\n0.812093 0.089084 0.889777 Hg\n0.249647 0.150232 0.396290 Hg\n0.371952 -0.000359 0.707407 Hg\n0.627727 0.000539 0.290206 Hg\n-0.000160 0.500089 0.498804 Hg\n0.187554 0.911060 0.107829 Hg\n0.750010 0.849919 0.601316 Hg\n0.499828 0.500079 0.998812 Hg\n0.694095 0.590033 0.330016 Cl\n-0.030853 0.663202 0.884158 Cl\n0.030506 0.336961 0.113441 Cl\n0.305553 0.410117 0.667589 Cl\n0.740087 0.172840 0.504097 O\n0.259604 0.827337 0.493523 O\n0.475936 0.159377 0.924703 O\n0.523719 0.840785 0.072910 O\n",
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],
"chemical_system": "Cl-Hg-O",
"density": 8.134159863106145,
"density_atomic": 0.04328904044597402,
"volume": 369.6085622403311,
"volume_molar": 13.911467424453093,
"formula_full": "Hg8 Cl4 O4",
"formula_reduced": "Hg2ClO",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.00735,
"spacegroup": 2
}
]
}