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{
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"updated_at": "2022-09-04T14:38:32.238550Z",
"structure_string": "Ba6 Cu4 Cl4 O8\n1.0\n6.033761 0.000000 0.000000\n0.000000 6.604266 -0.000000\n0.000000 0.000000 10.676687\nBa Cu Cl O\n6 4 4 8\ndirect\n0.500000 0.750000 0.449530 Ba\n0.000000 0.750000 0.211363 Ba\n0.000000 0.250000 0.788637 Ba\n0.500000 0.250000 0.550470 Ba\n0.500000 0.250000 0.200396 Ba\n0.500000 0.750000 0.799604 Ba\n0.000000 0.250000 0.331567 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.750000 0.668434 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.250000 0.085186 Cl\n0.500000 0.750000 0.115838 Cl\n0.000000 0.750000 0.914814 Cl\n0.500000 0.250000 0.884162 Cl\n0.776852 0.030432 0.360494 O\n0.223147 0.469568 0.360494 O\n0.223147 0.030432 0.360494 O\n0.776852 0.969569 0.639506 O\n0.223147 0.969569 0.639506 O\n0.776852 0.469568 0.360494 O\n0.223147 0.530432 0.639506 O\n0.776852 0.530432 0.639506 O\n",
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"structure_string": "Ba6 Cr4 S12\n1.0\n8.053416 -0.025420 -0.657737\n-0.711580 8.021958 -0.657737\n-0.023339 -0.025420 8.080196\nBa Cr S\n6 4 12\ndirect\n0.363519 0.750000 0.136481 Ba\n0.750000 0.136481 0.363519 Ba\n0.636481 0.250000 0.863519 Ba\n0.863519 0.636481 0.250000 Ba\n0.250000 0.863519 0.636481 Ba\n0.136481 0.363519 0.750000 Ba\n0.250000 0.250000 0.250000 Cr\n0.750000 0.750000 0.750000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.516848 0.409327 0.207399 S\n0.909327 0.016847 0.707399 S\n0.292601 0.090673 0.983153 S\n0.983153 0.292601 0.090673 S\n0.090673 0.983153 0.292601 S\n0.590674 0.792601 0.483152 S\n0.483153 0.590674 0.792601 S\n0.792601 0.483153 0.590673 S\n0.707399 0.909327 0.016847 S\n0.016847 0.707399 0.909327 S\n0.207399 0.516848 0.409326 S\n0.409327 0.207399 0.516847 S\n",
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"structure_string": "Ba6 Cr2 S10\n1.0\n4.606651 -7.978954 0.000000\n4.606651 7.978954 -0.000000\n0.000000 -0.000000 6.137817\nBa Cr S\n6 2 10\ndirect\n0.000000 0.382190 0.663216 Ba\n0.382190 0.382190 0.163216 Ba\n0.617810 0.000000 0.163216 Ba\n0.382190 0.000000 0.663216 Ba\n0.617810 0.617810 0.663216 Ba\n0.000000 0.617810 0.163216 Ba\n0.000000 0.000000 0.413206 Cr\n0.000000 0.000000 0.913206 Cr\n0.666667 0.333333 0.413220 S\n0.333333 0.666667 0.913220 S\n0.211130 0.000000 0.163236 S\n0.000000 0.788870 0.663237 S\n0.788870 0.000000 0.663237 S\n0.788870 0.788870 0.163236 S\n0.000000 0.211130 0.163236 S\n0.666667 0.333333 0.913220 S\n0.211130 0.211130 0.663237 S\n0.333333 0.666667 0.413220 S\n",
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"structure_string": "Ba6 Cr2 O10\n1.0\n-1.822958 6.216061 -3.436402\n0.013510 0.018042 7.849268\n6.477854 0.000000 -3.436402\nBa Cr O\n6 2 10\ndirect\n0.750000 0.500000 0.750000 Ba\n0.250000 0.500000 0.250001 Ba\n0.321850 0.999998 0.178148 Ba\n0.678147 0.999998 0.821849 Ba\n0.178150 0.000002 0.678148 Ba\n0.821853 0.000002 0.321853 Ba\n0.250000 0.500000 0.749998 Cr\n0.750000 0.500000 0.250000 Cr\n0.021520 0.314643 0.793122 O\n0.706879 0.685361 0.478481 O\n0.978480 0.685360 0.206878 O\n0.478479 0.685358 0.978479 O\n0.000000 0.000000 0.000000 O\n0.521519 0.314639 0.021518 O\n0.500000 -0.000000 0.500000 O\n0.293122 0.314643 0.521520 O\n0.206878 0.685358 0.706877 O\n0.793120 0.314639 0.293120 O\n",
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"created_at": "2022-09-04T14:37:42.293827Z",
"updated_at": "2022-09-04T14:37:42.293847Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Si",
"N"
],
"chemical_system": "Ba-Ca-N-Si",
"density": 4.60519726211273,
"density_atomic": 0.057014616305496715,
"volume": 456.0234144291412,
"volume_molar": 10.562450736723475,
"formula_full": "Ba6 Ca4 Si4 N12",
"formula_reduced": "Ba3Ca2(SiN3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": 3.2730911884615383,
"spacegroup": 15
}
]
}