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{
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"structure_string": "Ba14 Na11 Li5 N6\n1.0\n0.000000 8.950113 8.950113\n8.950113 0.000000 8.950113\n8.950113 8.950113 0.000000\nBa Na Li N\n14 11 5 6\ndirect\n0.035368 0.035368 0.464632 Ba\n0.647613 0.647613 0.647613 Ba\n0.057161 0.647613 0.647613 Ba\n0.853247 0.853247 0.853247 Ba\n0.440260 0.853247 0.853247 Ba\n0.853247 0.440260 0.853247 Ba\n0.035368 0.464632 0.464632 Ba\n0.464632 0.035368 0.464632 Ba\n0.035368 0.464632 0.035368 Ba\n0.647613 0.057161 0.647613 Ba\n0.853247 0.853247 0.440260 Ba\n0.464632 0.035368 0.035368 Ba\n0.647613 0.647613 0.057161 Ba\n0.464632 0.464632 0.035368 Ba\n0.420310 0.739071 0.420310 Na\n0.760357 0.760357 0.239643 Na\n0.420310 0.420310 0.420310 Na\n0.760357 0.239643 0.239643 Na\n0.239643 0.239643 0.760357 Na\n0.250000 0.250000 0.250000 Na\n0.239643 0.760357 0.760357 Na\n0.739071 0.420310 0.420310 Na\n0.239643 0.760357 0.239643 Na\n0.760357 0.239643 0.760357 Na\n0.420310 0.420310 0.739071 Na\n0.106973 0.106973 0.106973 Li\n0.679080 0.106973 0.106973 Li\n0.106973 0.679080 0.106973 Li\n0.106973 0.106973 0.679080 Li\n0.750000 0.750000 0.750000 Li\n0.895447 0.604553 0.604553 N\n0.604553 0.895447 0.895447 N\n0.604553 0.895447 0.604553 N\n0.895447 0.895447 0.604553 N\n0.604553 0.604553 0.895447 N\n0.895447 0.604553 0.895447 N\n",
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{
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"id": "mp-556733",
"created_at": "2022-09-04T14:39:32.776342Z",
"structure_string": "Ba2 Ca3 Tl2 Cu4 O12\n1.0\n-1.940611 1.940611 21.625187\n1.940611 -1.940611 21.625187\n1.940611 1.940611 -21.625187\nBa Ca Tl Cu O\n2 3 2 4 12\ndirect\n0.156988 0.156988 0.000000 Ba\n0.843012 0.843012 0.000000 Ba\n0.075032 0.075032 0.000000 Ca\n0.924968 0.924968 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.723493 0.723493 0.000000 Tl\n0.276507 0.276507 0.000000 Tl\n0.537541 0.537541 0.000000 Cu\n0.389915 0.389915 0.000000 Cu\n0.610085 0.610085 0.000000 Cu\n0.462459 0.462459 0.000000 Cu\n0.889031 0.389031 0.500000 O\n0.037169 0.537169 0.500000 O\n0.228285 0.228285 0.000000 O\n0.462831 0.962831 0.500000 O\n0.771715 0.771715 0.000000 O\n0.610969 0.110969 0.500000 O\n0.110969 0.610969 0.500000 O\n0.323497 0.323497 0.000000 O\n0.389031 0.889031 0.500000 O\n0.537169 0.037169 0.500000 O\n0.962831 0.462831 0.500000 O\n0.676503 0.676503 0.000000 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 6.370942543060747,
"density_atomic": 0.070604274622416,
"volume": 325.7593130586144,
"volume_molar": 8.529427987477748,
"formula_full": "Ba2 Ca3 Tl2 Cu4 O12",
"formula_reduced": "Ba2Ca3Tl2(CuO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -135.71159942,
"energy_per_atom": -5.900504322608696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.46759942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.511000Z",
"spacegroup": 139
}
]
}