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"structure_string": "Ba2 Ga1 P4 H1 O14\n1.0\n4.812250 0.028956 -0.002488\n-2.024099 7.308031 0.013699\n-1.078113 -3.069548 7.975356\nBa Ga P H O\n2 1 4 1 14\ndirect\n0.144707 0.475161 0.740851 Ba\n0.855294 0.524839 0.259150 Ba\n0.000000 0.000000 0.000000 Ga\n0.456313 0.814811 0.138574 P\n0.626536 0.828159 0.624593 P\n0.373465 0.171841 0.375407 P\n0.543688 0.185189 0.861427 P\n0.000000 -0.000000 0.500000 H\n0.579978 0.041547 0.688131 O\n0.783803 0.865018 0.133452 O\n0.845956 0.850859 0.510811 O\n0.655912 0.391088 0.860140 O\n0.750815 0.792725 0.782894 O\n0.249186 0.207276 0.217106 O\n0.420022 0.958453 0.311869 O\n0.154045 0.149142 0.489190 O\n0.216198 0.134982 0.866548 O\n0.664384 0.329921 0.469050 O\n0.335617 0.670079 0.530950 O\n0.265366 0.839599 0.994158 O\n0.344089 0.608912 0.139860 O\n0.734635 0.160401 0.005842 O\n",
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"structure_string": "Ba2 Ga2 B2 O6 F4\n1.0\n2.464748 -4.269068 -0.000000\n2.464748 4.269068 0.000000\n0.000000 0.000000 9.624282\nBa Ga B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666668 0.333333 0.750000 Ga\n0.333333 0.666668 0.250000 Ga\n0.333333 0.666668 0.750000 B\n0.666668 0.333333 0.250000 B\n0.066326 0.375080 0.750000 O\n0.308754 0.933675 0.750000 O\n0.375080 0.308754 0.250000 O\n0.691247 0.066326 0.250000 O\n0.624921 0.691247 0.750000 O\n0.933675 0.624921 0.250000 O\n0.666668 0.333333 0.957016 F\n0.333333 0.666668 0.457016 F\n0.666668 0.333333 0.542984 F\n0.333333 0.666668 0.042984 F\n",
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"structure_string": "Ba4 Fe2 Co2 Cl2 F14\n1.0\n5.785771 0.000000 0.000000\n-0.000000 7.279488 2.239135\n-0.000000 0.043330 8.863821\nBa Fe Co Cl F\n4 2 2 2 14\ndirect\n0.250000 0.676832 0.586723 Ba\n0.750000 0.323168 0.413277 Ba\n0.250000 0.705506 0.068243 Ba\n0.750000 0.294495 0.931758 Ba\n0.250000 0.176099 0.732113 Fe\n0.750000 0.823901 0.267888 Fe\n0.250000 0.177949 0.183769 Co\n0.750000 0.822051 0.816231 Co\n0.250000 0.119721 0.477265 Cl\n0.750000 0.880279 0.522736 Cl\n0.507412 0.640595 0.344010 F\n0.007412 0.359406 0.655990 F\n0.493411 0.374912 0.159725 F\n0.993411 0.625089 0.840275 F\n0.506589 0.625089 0.840275 F\n0.006589 0.374912 0.159725 F\n0.750000 0.756968 0.065251 F\n0.990496 -0.000100 0.177273 F\n0.509504 -0.000100 0.177273 F\n0.009504 0.000100 0.822727 F\n-0.007412 0.640595 0.344010 F\n0.250000 0.243033 0.934749 F\n0.490496 0.000100 0.822727 F\n0.492587 0.359406 0.655990 F\n",
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"updated_at": "2022-09-04T14:38:06.501531Z",
"structure_string": "Ba2 Cu1 C1 N2 O2\n1.0\n3.945509 0.000000 0.000000\n0.000000 3.945509 0.000000\n-0.000000 0.000000 8.496836\nBa Cu C N O\n2 1 1 2 2\ndirect\n0.500000 0.500000 0.724463 Ba\n0.500000 0.500000 0.275537 Ba\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.853835 N\n0.000000 0.000000 0.146166 N\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Ba",
"Cu",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-Cu-N-O",
"density": 5.1499816937439356,
"density_atomic": 0.06048207388103772,
"volume": 132.2705966686131,
"volume_molar": 9.956901894344691,
"formula_full": "Ba2 Cu1 C1 N2 O2",
"formula_reduced": "Ba2CuC(NO)2",
"formula_anonymous": "ABC2D2E2",
"energy_above_hull": 2.77537448625,
"spacegroup": 123
}
]
}