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{
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{
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{
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"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.930141 0.000000 0.000000\n0.000000 4.018228 -0.155219\n0.000000 -0.505945 13.071762\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.563500 0.779349 Ba\n0.500000 0.414257 0.243859 Sr\n0.500000 0.881053 0.089296 Li\n0.500000 0.495106 0.502717 Nd\n0.000000 0.199706 0.994435 Tl\n0.000000 0.024757 0.619496 Cu\n0.000000 0.959560 0.377294 Cu\n0.500000 0.023289 0.614126 O\n0.000000 0.524321 0.617103 O\n0.500000 0.957695 0.374274 O\n0.000000 0.460151 0.377782 O\n0.000000 0.066347 0.830739 O\n0.000000 0.986141 0.149365 O\n0.500000 0.441786 0.034334 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.6027462043371115,
"density_atomic": 0.06792052119298145,
"volume": 206.1232710541492,
"volume_molar": 8.866452515712288,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -85.00450666,
"energy_per_atom": -6.071750475714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.19550666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.213000Z",
"spacegroup": 6
},
{
"id": "mp-1235507",
"created_at": "2022-09-04T14:40:31.070442Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.946281 0.076258 0.079396\n0.069040 4.345103 0.184971\n0.227390 0.544342 12.284561\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.510406 0.577640 0.812991 Ba\n0.456666 0.483310 0.220365 Sr\n0.243632 0.170177 0.455943 Li\n0.612849 0.626031 0.523041 Nd\n0.982302 0.074189 0.011995 Tl\n0.033111 0.100841 0.654909 Cu\n0.935676 0.943773 0.327167 Cu\n0.528655 0.114506 0.598434 O\n0.067224 0.607050 0.636691 O\n0.434563 0.919656 0.355472 O\n0.933313 0.412017 0.376297 O\n0.992189 0.033147 0.833821 O\n0.951933 0.829170 0.169002 O\n0.467482 0.356159 0.018665 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.477491367905798,
"density_atomic": 0.06663206128416832,
"volume": 210.10906356766694,
"volume_molar": 9.037902541116273,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.03633165,
"energy_per_atom": -6.002595117857142,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -79.22733165,
"band_gap": 0.0,
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"total_magnetization": 0.0001486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.079000Z",
"spacegroup": 1
}
]
}