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{
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"structure_string": "Ba4 Ti2 Si4 O16\n1.0\n8.629826 0.000000 0.000000\n0.000000 8.629826 0.000000\n0.000000 0.000000 5.325757\nBa Ti Si O\n4 2 4 16\ndirect\n0.172886 0.672886 0.990806 Ba\n0.672886 0.827114 0.990806 Ba\n0.327114 0.172886 0.990806 Ba\n0.827114 0.327114 0.990806 Ba\n0.500000 0.500000 0.534404 Ti\n0.000000 0.000000 0.534404 Ti\n0.371586 0.871586 0.509578 Si\n0.871586 0.628414 0.509578 Si\n0.128414 0.371586 0.509578 Si\n0.628414 0.128414 0.509578 Si\n0.500000 0.500000 0.214527 O\n0.000000 0.000000 0.214527 O\n0.792638 0.077213 0.641654 O\n0.207362 0.922787 0.641654 O\n0.922787 0.792638 0.641654 O\n0.077213 0.207362 0.641654 O\n0.422787 0.707362 0.641654 O\n0.707362 0.577213 0.641654 O\n0.292638 0.422787 0.641654 O\n0.577213 0.292638 0.641654 O\n0.500000 0.000000 0.624468 O\n0.000000 0.500000 0.624468 O\n0.627275 0.127275 0.207609 O\n0.127275 0.372725 0.207609 O\n0.872725 0.627275 0.207609 O\n0.372725 0.872725 0.207609 O\n",
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{
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{
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"id": "mp-777277",
"created_at": "2022-09-04T14:40:30.925728Z",
"structure_string": "Li8 Cr12 Cu4 O32\n1.0\n8.358021 0.000000 0.000000\n0.000000 8.314773 0.000000\n0.000000 0.004948 8.347295\nLi Cr Cu O\n8 12 4 32\ndirect\n0.001079 0.252905 0.498928 Li\n0.248930 0.497825 0.253337 Li\n0.748930 0.502175 0.746663 Li\n0.501079 0.747095 0.501072 Li\n0.998991 0.751998 0.003477 Li\n0.751162 0.997892 0.250900 Li\n0.251162 0.002108 0.749100 Li\n0.498991 0.248002 0.996523 Li\n0.627014 0.372933 0.375162 Cr\n0.874342 0.371374 0.125338 Cr\n0.123811 0.376023 0.878605 Cr\n0.623811 0.623977 0.121395 Cr\n0.374342 0.628626 0.874662 Cr\n0.127014 0.627067 0.624838 Cr\n0.377006 0.874639 0.128385 Cr\n0.125809 0.878606 0.376796 Cr\n0.875958 0.879309 0.625602 Cr\n0.375958 0.120691 0.374398 Cr\n0.625809 0.121394 0.623204 Cr\n0.877006 0.125361 0.871615 Cr\n0.374429 0.375468 0.625258 Cu\n0.874429 0.624532 0.374742 Cu\n0.624936 0.873566 0.875131 Cu\n0.124936 0.126434 0.124869 Cu\n0.387828 0.352251 0.382186 O\n0.615433 0.355595 0.615064 O\n0.885895 0.364541 0.888143 O\n0.862714 0.384131 0.360849 O\n0.103482 0.373275 0.114821 O\n0.641519 0.383455 0.135644 O\n0.364419 0.395818 0.865896 O\n0.128397 0.398906 0.639077 O\n0.628397 0.601094 0.360923 O\n0.864419 0.604182 0.134104 O\n0.141519 0.616545 0.864356 O\n0.603482 0.626725 0.885179 O\n0.362714 0.615869 0.639151 O\n0.385895 0.635459 0.111857 O\n0.115433 0.644405 0.384936 O\n0.887828 0.647749 0.617814 O\n0.613860 0.859038 0.117148 O\n0.380862 0.854758 0.891936 O\n0.115625 0.861487 0.612268 O\n0.137393 0.879840 0.148959 O\n0.890687 0.868664 0.396671 O\n0.363184 0.891547 0.370567 O\n0.642393 0.893674 0.628915 O\n0.866419 0.884597 0.854577 O\n0.366419 0.115403 0.145423 O\n0.142393 0.106326 0.371085 O\n0.863184 0.108453 0.629433 O\n0.390687 0.131336 0.603329 O\n0.637393 0.120160 0.851041 O\n0.615625 0.138513 0.387732 O\n0.880862 0.145242 0.108064 O\n0.113860 0.140962 0.882852 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.138199645244932,
"density_atomic": 0.09653580218494101,
"volume": 580.0956612212796,
"volume_molar": 6.238245939535391,
"formula_full": "Li8 Cr12 Cu4 O32",
"formula_reduced": "Li2Cr3CuO8",
"formula_anonymous": "AB2C3D8",
"energy": -415.74957905,
"energy_per_atom": -7.4240996258928575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.77757905,
"band_gap": 0.3313999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.983000Z",
"spacegroup": 4
}
]
}