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{
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{
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{
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{
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{
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"structure_string": "Fe6 O10 F2\n1.0\n4.638955 0.000000 0.000000\n0.000000 5.535281 0.000000\n0.000000 0.604161 7.568887\nFe O F\n6 10 2\ndirect\n0.479655 0.575326 0.163312 Fe\n0.509770 0.908094 0.836707 Fe\n0.513027 0.247503 0.489654 Fe\n0.009770 0.091906 0.163293 Fe\n0.013027 0.752497 0.510346 Fe\n0.979655 0.424674 0.836688 Fe\n0.191594 0.044584 0.396894 O\n0.190740 0.380557 0.051222 O\n0.196330 0.708855 0.740484 O\n0.308393 0.878669 0.068961 O\n0.308102 0.544085 0.392860 O\n0.696330 0.291145 0.259516 O\n0.691594 0.955416 0.603106 O\n0.690740 0.619443 0.948778 O\n0.808102 0.455915 0.607140 O\n0.808393 0.121331 0.931039 O\n0.302390 0.214749 0.729504 F\n0.802390 0.785251 0.270496 F\n",
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{
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"structure_string": "Tl2 S6\n1.0\n3.858097 -6.682420 0.000000\n3.858097 6.682420 0.000000\n0.000000 0.000000 3.533384\nTl S\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.135564 0.271129 0.250000 S\n0.728871 0.864436 0.250000 S\n0.135564 0.864436 0.250000 S\n0.864436 0.728871 0.750000 S\n0.271129 0.135564 0.750000 S\n0.864436 0.135564 0.750000 S\n",
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{
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"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.905126 5.330888 0.000000\n-2.905126 5.330888 0.000000\n0.000000 2.082314 4.891075\nLi Mn Co O\n4 3 1 8\ndirect\n0.751457 0.248543 0.500000 Li\n0.747144 0.747144 0.484406 Li\n0.252856 0.252856 0.515594 Li\n0.248543 0.751457 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.625603 0.142269 0.237736 O\n0.641608 0.641608 0.227425 O\n0.119026 0.119026 0.206167 O\n0.142269 0.625603 0.237736 O\n0.857731 0.374397 0.762264 O\n0.880974 0.880974 0.793833 O\n0.358392 0.358392 0.772575 O\n0.374397 0.857731 0.762264 O\n",
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{
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{
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{
"id": "mp-1184044",
"created_at": "2022-09-04T14:46:29.791161Z",
"structure_string": "Cu1 Hg1 O3\n1.0\n3.831720 0.000000 0.000000\n0.000000 3.831720 0.000000\n0.000000 0.000000 3.831720\nCu Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cu",
"Hg",
"O"
],
"chemical_system": "Cu-Hg-O",
"density": 9.213171513943983,
"density_atomic": 0.08887686085370765,
"volume": 56.257612521104434,
"volume_molar": 6.775825228472588,
"formula_full": "Cu1 Hg1 O3",
"formula_reduced": "CuHgO3",
"formula_anonymous": "ABC3",
"energy": -20.99000252,
"energy_per_atom": -4.198000504,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.92900252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6891766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.154000Z",
"spacegroup": 221
}
]
}