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"structure_string": "Mn4 Ir2 N6\n1.0\n5.318569 -0.020745 0.000000\n-2.815457 4.713509 0.000000\n-0.000000 -0.000000 4.949324\nMn Ir N\n4 2 6\ndirect\n0.373667 0.346914 0.494979 Mn\n0.626333 0.973248 0.494979 Mn\n0.626333 0.653087 0.994979 Mn\n0.373667 0.026754 0.994979 Mn\n-0.000000 0.596697 0.494201 Ir\n-0.000000 0.403304 0.994200 Ir\n0.317994 0.314982 0.865117 N\n0.682007 -0.003012 0.865117 N\n0.682006 0.685019 0.365117 N\n0.317994 0.003013 0.365117 N\n-0.000000 0.750431 0.873603 N\n-0.000000 0.249569 0.373604 N\n",
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"structure_string": "Ca1 Ti4 Cu3 O12\n1.0\n6.078711 -0.000000 -2.149149\n-3.039355 5.264318 -2.149149\n-0.000000 -0.000000 6.447447\nCa Ti Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 -0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.302730 0.125786 0.823056 O\n0.874214 0.176944 0.697270 O\n0.823055 0.302731 0.125786 O\n0.520325 0.823056 0.697269 O\n0.697269 0.874214 0.176944 O\n0.125785 0.823056 0.302730 O\n0.479674 0.176944 0.302730 O\n0.302730 0.479674 0.176944 O\n0.823055 0.697270 0.520326 O\n0.176944 0.697270 0.874214 O\n0.176944 0.302731 0.479674 O\n0.697269 0.520326 0.823056 O\n",
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{
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{
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"structure_string": "Li4 Cu8 O8\n1.0\n2.881536 -0.000000 0.000000\n0.000000 5.709600 0.000000\n0.000000 0.000000 12.542180\nLi Cu O\n4 8 8\ndirect\n0.750001 0.868611 0.429301 Li\n0.250000 0.131389 0.570699 Li\n0.750001 0.368611 0.070699 Li\n0.250000 0.631389 0.929301 Li\n0.250000 0.122075 0.257747 Cu\n0.750001 0.377925 0.757747 Cu\n0.250000 0.622075 0.242253 Cu\n0.750001 0.877844 0.097613 Cu\n0.250000 0.122156 0.902387 Cu\n0.250000 0.622156 0.597613 Cu\n0.750001 0.377844 0.402387 Cu\n0.750001 0.877925 0.742253 Cu\n0.750001 0.866512 0.592290 O\n0.750001 0.366512 0.907709 O\n0.250000 0.633488 0.092291 O\n0.750001 0.882034 0.890767 O\n0.250000 0.117966 0.109233 O\n0.750001 0.382034 0.609233 O\n0.250000 0.617966 0.390767 O\n0.250000 0.133488 0.407709 O\n",
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"created_at": "2022-09-04T14:38:03.827013Z",
"updated_at": "2022-09-04T14:38:03.827032Z",
"structure_string": "Li4 Cu2 F8\n1.0\n5.291301 0.000145 0.000145\n-0.000261 5.653448 0.026101\n-0.000021 -2.717262 4.816932\nLi Cu F\n4 2 8\ndirect\n0.951451 0.441892 0.916820 Li\n0.548553 0.441888 0.416819 Li\n0.480469 0.717086 0.980375 Li\n0.019538 0.717084 0.480375 Li\n0.493308 0.008576 0.542950 Cu\n0.006689 0.008576 0.042940 Cu\n0.867726 0.368336 0.244472 F\n0.842869 0.833832 0.227994 F\n0.657121 0.833836 0.728001 F\n0.632283 0.368339 0.744478 F\n0.349048 0.650618 0.295449 F\n0.376936 0.105386 0.268636 F\n0.123058 0.105384 0.768641 F\n0.150950 0.650623 0.795450 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.526871630112146,
"density_atomic": 0.09690630878590333,
"volume": 144.46943832037218,
"volume_molar": 6.214394950595851,
"formula_full": "Li4 Cu2 F8",
"formula_reduced": "Li2CuF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0505100403571427,
"spacegroup": 7
}
]
}