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"structure_string": "Ba4 Ca4 Cu4 F28\n1.0\n10.484379 0.000000 0.000000\n0.000000 5.688540 0.000000\n0.000000 0.360224 9.954310\nBa Ca Cu F\n4 4 4 28\ndirect\n0.333400 0.738049 0.506088 Ba\n0.833400 0.261951 0.993912 Ba\n0.666600 0.261951 0.493912 Ba\n0.166600 0.738049 0.006088 Ba\n0.409199 0.292122 0.820929 Ca\n0.909199 0.707878 0.679071 Ca\n0.090801 0.292122 0.320929 Ca\n0.590801 0.707878 0.179071 Ca\n0.623133 0.809453 0.810492 Cu\n0.376867 0.190547 0.189508 Cu\n0.876867 0.809453 0.310492 Cu\n0.123133 0.190547 0.689508 Cu\n0.419288 0.902815 0.105847 F\n0.032579 0.661998 0.369774 F\n0.703527 0.533635 0.738097 F\n0.296473 0.466365 0.261903 F\n0.459206 0.087829 0.352673 F\n0.797524 0.716182 0.479902 F\n0.771795 0.988931 0.748469 F\n0.959206 0.912171 0.147327 F\n0.467421 0.661998 0.869774 F\n0.203527 0.466365 0.761903 F\n0.080712 0.902815 0.605847 F\n0.580712 0.097185 0.894153 F\n0.271795 0.011069 0.751531 F\n0.958080 0.608115 0.883651 F\n0.540794 0.912171 0.647327 F\n0.040794 0.087829 0.852673 F\n0.228205 0.011069 0.251531 F\n0.919288 0.097185 0.394153 F\n0.458080 0.391885 0.616349 F\n0.967421 0.338002 0.630226 F\n0.041920 0.391885 0.116349 F\n0.728205 0.988931 0.248469 F\n0.541920 0.608115 0.383651 F\n0.297524 0.283818 0.020098 F\n0.202476 0.283818 0.520098 F\n0.702476 0.716182 0.979902 F\n0.532579 0.338002 0.130226 F\n0.796473 0.533635 0.238097 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ca",
"Cu",
"F"
],
"chemical_system": "Ba-Ca-Cu-F",
"density": 4.183657435106687,
"density_atomic": 0.06737601203540534,
"volume": 593.6831045889218,
"volume_molar": 8.938108056670723,
"formula_full": "Ba4 Ca4 Cu4 F28",
"formula_reduced": "BaCaCuF7",
"formula_anonymous": "ABCD7",
"energy": -213.59106291,
"energy_per_atom": -5.33977657275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.65506291,
"band_gap": 0.8291000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9997218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.923000Z",
"spacegroup": 14
},
{
"id": "mp-1521412",
"created_at": "2022-09-04T14:41:26.759337Z",
"structure_string": "Ba1 Ca1 Cu1 Bi1 O6\n1.0\n0.000000 -4.125202 -4.125202\n4.125202 -0.000000 -4.125202\n4.125202 -4.125202 0.000000\nBa Ca Cu Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 -0.000000 Bi\n0.739489 0.260511 0.260511 O\n0.260511 0.739489 0.739489 O\n0.739489 0.260511 0.739489 O\n0.260511 0.739489 0.260511 O\n0.739489 0.739489 0.260511 O\n0.260511 0.260511 0.739489 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-Cu-O",
"density": 6.4568196073613295,
"density_atomic": 0.07122530955722589,
"volume": 140.39953019741546,
"volume_molar": 8.455057334867066,
"formula_full": "Ba1 Ca1 Cu1 Bi1 O6",
"formula_reduced": "BaCaCuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -60.51636389000001,
"energy_per_atom": -6.0516363890000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.39436389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.141000Z",
"spacegroup": 216
}
]
}