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{
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{
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"structure_string": "Li12 Mn3 Cr1 P4 C4 O28\n1.0\n6.566637 0.000000 0.000000\n0.000000 8.586117 0.000000\n0.000000 0.772171 9.980105\nLi Mn Cr P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.907862 0.620939 Li\n0.000000 0.907594 0.120120 Li\n0.222066 0.726781 0.877192 Li\n0.777934 0.726781 0.877192 Li\n0.221292 0.726578 0.376642 Li\n0.778708 0.726578 0.376642 Li\n0.723784 0.273024 0.623731 Li\n0.276216 0.273024 0.623731 Li\n0.723495 0.273332 0.122969 Li\n0.276505 0.273332 0.122969 Li\n0.500000 0.091650 0.879577 Li\n0.500000 0.090104 0.379084 Li\n0.500000 0.659770 0.611354 Mn\n0.500000 0.660256 0.110157 Mn\n0.000000 0.340864 0.889326 Mn\n0.000000 0.334997 0.392201 Cr\n0.000000 0.590010 0.639531 P\n0.000000 0.590066 0.140427 P\n0.500000 0.410258 0.860171 P\n0.500000 0.411586 0.359080 P\n0.500000 0.967001 0.647659 C\n0.500000 0.966965 0.148015 C\n0.000000 0.033208 0.852249 C\n0.000000 0.031998 0.352998 C\n0.500000 0.930692 0.525116 O\n0.000000 0.887966 0.822080 O\n0.500000 0.930850 0.025240 O\n0.500000 0.856114 0.744633 O\n0.000000 0.887740 0.320627 O\n0.500000 0.855956 0.244787 O\n0.184547 0.689244 0.585654 O\n0.815453 0.689244 0.585654 O\n0.184649 0.689086 0.085175 O\n0.815351 0.689086 0.085175 O\n0.500000 0.578841 0.905492 O\n0.000000 0.576851 0.796339 O\n0.500000 0.579144 0.405904 O\n0.000000 0.579536 0.296500 O\n0.500000 0.423355 0.703328 O\n0.000000 0.421516 0.593843 O\n0.500000 0.423649 0.202750 O\n0.000000 0.421715 0.093949 O\n0.315569 0.310853 0.914185 O\n0.684431 0.310853 0.914185 O\n0.686332 0.312713 0.412767 O\n0.313668 0.312713 0.412767 O\n0.000000 0.144197 0.755396 O\n0.500000 0.112336 0.677579 O\n0.000000 0.145240 0.257827 O\n0.000000 0.069270 0.974961 O\n0.500000 0.112153 0.178132 O\n0.000000 0.065470 0.475996 O\n",
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{
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{
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{
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"id": "mp-1096686",
"created_at": "2022-09-04T14:40:33.085423Z",
"structure_string": "Tl1 Bi1 Pb2\n1.0\n-6.153539 6.576067 9.204041\n6.153539 -6.576067 9.204041\n6.153539 6.576067 -9.204041\nTl Bi Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Bi\n0.000000 0.266767 0.266767 Pb\n0.000000 0.733233 0.733233 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Bi",
"Pb"
],
"chemical_system": "Bi-Pb-Tl",
"density": 0.9226261339436784,
"density_atomic": 0.002684913314939297,
"volume": 1489.8060126348755,
"volume_molar": 224.29553782953897,
"formula_full": "Tl1 Bi1 Pb2",
"formula_reduced": "TlBiPb2",
"formula_anonymous": "ABC2",
"energy": -9.2100691,
"energy_per_atom": -2.302517275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.2100691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9634942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.910000Z",
"spacegroup": 71
}
]
}