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{
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{
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"structure_string": "Ca2 Al2 Ga2\n1.0\n4.536534 0.034814 3.542957\n2.278964 3.922713 3.542957\n-0.022437 -0.013028 7.335389\nCa Al Ga\n2 2 2\ndirect\n0.550019 0.550019 0.195245 Ca\n0.449979 0.449979 0.804758 Ca\n0.162295 0.162295 0.403878 Al\n0.837704 0.837703 0.596125 Al\n0.838377 0.838377 0.215050 Ga\n0.161621 0.161621 0.784952 Ga\n",
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{
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"structure_string": "Ca1 Al2 Ga2\n1.0\n4.006688 0.000000 -1.450556\n-0.525151 3.972124 -1.450556\n0.012644 0.014426 6.293786\nCa Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.387395 0.387396 0.774792 Ga\n0.612605 0.612604 0.225207 Ga\n",
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{
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"structure_string": "Ca2 Al2 Si2 O8 F2\n1.0\n5.203050 -0.005058 -1.359396\n-1.866489 4.856744 -1.359396\n-0.004400 -0.006398 6.976330\nCa Al Si O F\n2 2 2 8 2\ndirect\n0.835776 0.164223 0.249999 Ca\n0.164224 0.835775 0.749999 Ca\n0.500000 0.499999 0.499999 Al\n0.500000 0.499999 -0.000001 Al\n0.185402 0.814596 0.249999 Si\n0.814597 0.185402 0.749999 Si\n0.393380 0.804077 0.111218 O\n0.195922 0.606619 0.388781 O\n0.606619 0.195921 0.888781 O\n0.804078 0.393380 0.611218 O\n0.869206 0.739332 0.091362 O\n0.130794 0.260666 0.908636 O\n0.260667 0.130794 0.408636 O\n0.739332 0.869205 0.591362 O\n0.568453 0.431546 0.249999 F\n0.431546 0.568453 0.749999 F\n",
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{
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"structure_string": "Ca6 Al2 N1 F1\n1.0\n-0.000006 4.895014 4.895023\n4.895002 -0.000001 4.895018\n4.895008 4.895014 -0.000007\nCa Al N F\n6 2 1 1\ndirect\n0.241342 0.758658 0.758659 Ca\n0.241341 0.758659 0.241341 Ca\n0.758658 0.241341 0.758659 Ca\n0.758658 0.758658 0.241340 Ca\n0.241340 0.241341 0.758659 Ca\n0.758658 0.241341 0.241340 Ca\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.749999 Al\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
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{
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"updated_at": "2022-09-04T14:37:47.710315Z",
"structure_string": "Li2 Ca2 Al2 F12\n1.0\n2.515620 -4.357183 0.000000\n2.515620 4.357183 -0.000000\n0.000000 -0.000000 9.680807\nLi Ca Al F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.652038 0.625008 0.642659 F\n0.347962 0.972969 0.142659 F\n0.972969 0.347962 0.642659 F\n0.374992 0.347962 0.857341 F\n0.652038 0.027031 0.857341 F\n0.027031 0.652038 0.357341 F\n0.625008 0.972969 0.357341 F\n0.027031 0.374992 0.142659 F\n0.347962 0.374992 0.357341 F\n0.972969 0.625008 0.857341 F\n0.374992 0.027031 0.642659 F\n0.625008 0.652038 0.142659 F\n",
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{
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{
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"formula_full": "Ca1 Al1 F1",
"formula_reduced": "CaAlF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.1206455253333332,
"spacegroup": 99
}
]
}