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{
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{
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{
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{
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{
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{
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{
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"id": "mp-30583",
"created_at": "2022-09-04T14:47:11.478087Z",
"structure_string": "Zr1 Cu1 Hg2\n1.0\n0.000000 3.378292 3.378292\n3.378292 0.000000 3.378292\n3.378292 3.378292 0.000000\nZr Cu Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Hg"
],
"chemical_system": "Cu-Hg-Zr",
"density": 11.971905555336598,
"density_atomic": 0.0518726507380721,
"volume": 77.11192590094855,
"volume_molar": 11.609471801255049,
"formula_full": "Zr1 Cu1 Hg2",
"formula_reduced": "ZrCuHg2",
"formula_anonymous": "ABC2",
"energy": -13.08592847,
"energy_per_atom": -3.2714821175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.08592847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.933000Z",
"spacegroup": 216
},
{
"id": "mp-1207536",
"created_at": "2022-09-04T14:40:21.301861Z",
"structure_string": "Zr2 Cu2 O8 F12\n1.0\n8.834443 0.000000 0.000000\n0.000000 5.466362 0.000000\n0.000000 0.738545 7.270401\nZr Cu O F\n2 2 8 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.886897 0.742296 0.578876 O\n0.113103 0.257704 0.421124 O\n0.386897 0.257704 0.921124 O\n0.613103 0.742296 0.078876 O\n0.166292 0.613875 0.606607 O\n0.833708 0.386125 0.393393 O\n0.666292 0.386125 0.893393 O\n0.333708 0.613875 0.106607 O\n0.329733 0.235342 0.570699 F\n0.670267 0.764658 0.429301 F\n0.829733 0.764658 0.929301 F\n0.170267 0.235342 0.070699 F\n0.147528 0.809562 0.851633 F\n0.852472 0.190438 0.148367 F\n0.647528 0.190438 0.648367 F\n0.352472 0.809562 0.351633 F\n0.464152 0.771477 0.731131 F\n0.535848 0.228523 0.268869 F\n0.964152 0.228523 0.768869 F\n0.035848 0.771477 0.231131 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Zr",
"density": 3.147543180108701,
"density_atomic": 0.06835579126566595,
"volume": 351.1041208889469,
"volume_molar": 8.809993489205393,
"formula_full": "Zr2 Cu2 O8 F12",
"formula_reduced": "ZrCu(O2F3)2",
"formula_anonymous": "ABC4D6",
"energy": -124.86355478,
"energy_per_atom": -5.202648115833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.82355478,
"band_gap": 0.1869999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9935413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.608000Z",
"spacegroup": 14
}
]
}