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"structure_string": "Ba8 O2 F12\n1.0\n4.453964 -7.714491 0.000000\n4.453964 7.714491 -0.000000\n0.000000 0.000000 6.582820\nBa O F\n8 2 12\ndirect\n0.365927 0.182964 0.020782 Ba\n0.666666 0.333333 0.532619 Ba\n0.817035 0.634072 0.020782 Ba\n0.817036 0.182963 0.020782 Ba\n0.182963 0.817036 0.520782 Ba\n0.333333 0.666666 0.032619 Ba\n0.182964 0.365927 0.520782 Ba\n0.634072 0.817035 0.520782 Ba\n0.666666 0.333333 0.908163 O\n0.333333 0.666666 0.408163 O\n0.149811 0.299621 0.111279 F\n0.468832 0.937665 0.779305 F\n0.062334 0.531167 0.779305 F\n0.850189 0.149810 0.611279 F\n0.149810 0.850189 0.111279 F\n0.299621 0.149811 0.611279 F\n0.531167 0.062334 0.279305 F\n0.850189 0.700378 0.611279 F\n0.531167 0.468832 0.279305 F\n0.468832 0.531167 0.779305 F\n0.937665 0.468832 0.279305 F\n0.700378 0.850189 0.111279 F\n",
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"structure_string": "Li8 B4 O10\n1.0\n4.717293 3.507913 -0.009923\n-4.717293 3.507913 0.009923\n-1.938695 0.000000 5.927642\nLi B O\n8 4 10\ndirect\n0.666689 0.928482 0.729129 Li\n0.340089 0.615828 0.503592 Li\n0.071517 0.333310 0.229129 Li\n0.384171 0.659909 0.003593 Li\n0.615827 0.340090 0.996407 Li\n0.928481 0.666689 0.770871 Li\n0.659909 0.384171 0.496407 Li\n0.333310 0.071518 0.270871 Li\n0.946154 0.761041 0.146907 B\n0.238958 0.053845 0.646907 B\n0.053844 0.238959 0.853092 B\n0.761041 0.946155 0.353092 B\n0.843938 0.313059 0.809592 O\n0.313058 0.843939 0.690408 O\n0.156060 0.686941 0.190408 O\n0.265461 0.323657 0.991423 O\n0.044289 0.044290 0.750000 O\n0.676342 0.734538 0.491423 O\n0.323656 0.265462 0.508577 O\n0.955710 0.955710 0.250000 O\n0.734538 0.676342 0.008578 O\n0.686940 0.156061 0.309592 O\n",
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"structure_string": "Tb6 Sb2 O14\n1.0\n5.296429 3.708484 0.000000\n-5.296429 3.708484 0.000000\n0.000000 -0.000000 7.519291\nTb Sb O\n6 2 14\ndirect\n0.057131 0.514493 0.250000 Tb\n0.485506 0.942868 0.750000 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.942868 0.485506 0.750000 Tb\n0.514493 0.057131 0.250000 Tb\n0.499999 0.499999 0.500000 Sb\n0.499999 0.499999 0.000000 Sb\n0.437104 0.178809 0.965317 O\n0.821190 0.562895 0.465317 O\n0.437104 0.178809 0.534683 O\n0.821190 0.562895 0.034683 O\n0.409690 0.409690 0.250000 O\n0.590309 0.590309 0.750000 O\n0.178809 0.437104 0.534683 O\n0.562895 0.821190 0.465317 O\n0.562895 0.821190 0.034683 O\n0.848216 0.114652 0.750000 O\n0.151783 0.885347 0.250000 O\n0.114652 0.848216 0.750000 O\n0.178809 0.437104 0.965317 O\n0.885347 0.151783 0.250000 O\n",
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"structure_string": "Sr2 Al4 Cl16\n1.0\n0.000000 6.663361 -0.141576\n6.981003 0.000000 0.000000\n0.000000 -0.664589 -12.907783\nSr Al Cl\n2 4 16\ndirect\n0.500000 0.171032 0.750000 Sr\n0.500000 0.828968 0.250000 Sr\n0.683095 0.256559 0.413491 Al\n0.683095 0.743441 0.913491 Al\n0.316905 0.743441 0.586509 Al\n0.316905 0.256559 0.086509 Al\n0.146045 0.008489 0.132572 Cl\n0.735706 0.670680 0.074535 Cl\n0.853954 0.991511 0.867428 Cl\n0.624890 0.829044 0.617283 Cl\n0.230848 0.506324 0.173290 Cl\n0.375110 0.170956 0.382717 Cl\n0.769151 0.493675 0.826710 Cl\n0.230848 0.493675 0.673290 Cl\n0.264294 0.329319 0.925465 Cl\n0.146045 0.991511 0.632572 Cl\n0.624890 0.170956 0.117283 Cl\n0.375110 0.829044 0.882717 Cl\n0.735706 0.329319 0.574535 Cl\n0.769152 0.506324 0.326710 Cl\n0.264294 0.670680 0.425465 Cl\n0.853954 0.008489 0.367428 Cl\n",
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"structure_string": "Li4 Mn6 O12\n1.0\n4.894418 0.025044 -0.000000\n2.456448 4.269128 -0.000000\n0.000000 0.000000 9.992312\nLi Mn O\n4 6 12\ndirect\n0.500000 0.157971 0.750000 Li\n0.500001 0.342028 0.250000 Li\n0.500001 0.657972 0.750000 Li\n0.500001 0.842028 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.324937 0.337531 0.000000 Mn\n0.324937 0.837531 0.500000 Mn\n0.675064 0.162469 0.500000 Mn\n0.675065 0.662469 0.000000 Mn\n0.661408 0.335138 0.893079 O\n0.661408 0.003453 0.106921 O\n0.338593 0.664861 0.106921 O\n0.338593 0.496546 0.606921 O\n0.338593 0.164861 0.393080 O\n0.000000 0.168526 0.603493 O\n0.338593 -0.003454 0.893079 O\n0.000000 0.668526 0.896507 O\n0.000000 0.331474 0.103492 O\n0.661408 0.503453 0.393080 O\n0.000000 0.831474 0.396507 O\n0.661408 0.835138 0.606921 O\n",
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"structure_string": "K2 Li8 Cr2 O10\n1.0\n5.544533 -0.010260 0.007481\n-2.755481 5.067325 -0.032409\n-1.185305 -0.900496 8.055575\nK Li Cr O\n2 8 2 10\ndirect\n0.396522 0.251118 0.590719 K\n0.603476 0.748880 0.409281 K\n0.439006 0.640276 0.914509 Li\n0.330371 -0.000378 0.874628 Li\n0.899540 0.614496 0.914628 Li\n0.115637 0.669644 0.623611 Li\n0.884361 0.330354 0.376389 Li\n0.100458 0.385502 0.085372 Li\n0.669627 0.000377 0.125372 Li\n0.560993 0.359722 0.085491 Li\n0.136159 0.909523 0.220976 Cr\n0.863840 0.090475 0.779024 Cr\n0.224441 0.267050 0.913507 O\n0.748870 0.232433 0.940666 O\n0.487708 0.833939 0.726355 O\n0.942342 0.824851 0.729939 O\n0.911056 0.275297 0.617418 O\n0.088943 0.724702 0.382582 O\n0.057656 0.175147 0.270061 O\n0.512290 0.166059 0.273646 O\n0.251128 0.767565 0.059334 O\n0.775557 0.732948 0.086493 O\n",
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"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n7.440554 -0.036316 -0.013273\n3.688827 6.461866 -0.013273\n3.698956 2.135594 6.040369\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.625000 0.124999 0.625001 Sr\n0.125000 0.625000 0.625001 Sr\n0.625000 0.625000 0.125001 Li\n0.625000 0.624999 0.625001 Li\n0.625000 0.124999 0.125000 Ta\n0.125000 0.625000 0.125000 Ta\n0.125000 0.125000 0.125000 Ta\n0.125000 0.125000 0.625000 Ta\n0.813255 0.813255 0.186746 O\n0.809422 0.189411 0.806078 O\n0.809421 0.189411 0.195090 O\n0.189412 0.809421 0.806078 O\n0.196753 0.196752 0.803248 O\n0.436744 0.436744 0.063256 O\n0.189412 0.809421 0.195090 O\n0.440579 0.060588 0.054911 O\n0.060588 0.440579 0.443923 O\n0.053248 0.053247 0.446753 O\n0.060588 0.440579 0.054911 O\n0.440579 0.060588 0.443923 O\n0.724146 0.724145 0.775855 F\n0.525854 0.525854 0.474146 F\n",
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"created_at": "2022-09-04T14:38:18.225876Z",
"updated_at": "2022-09-04T14:38:18.225885Z",
"structure_string": "Nb6 Br16\n1.0\n6.875342 -0.006956 11.823066\n3.182436 6.094462 11.823066\n-0.011493 -0.006956 13.676808\nNb Br\n6 16\ndirect\n0.550567 0.145504 0.550567 Nb\n0.145505 0.550565 0.550566 Nb\n0.854496 0.449433 0.449435 Nb\n0.449435 0.854495 0.449434 Nb\n0.449435 0.449433 0.854496 Nb\n0.550567 0.550565 0.145505 Nb\n0.627709 0.118238 0.118239 Br\n0.372293 0.881760 0.881762 Br\n0.881762 0.881760 0.372292 Br\n0.881762 0.372290 0.881762 Br\n0.706139 0.706137 0.205713 Br\n0.635564 0.635562 0.635564 Br\n0.794288 0.293861 0.293863 Br\n0.293863 0.293861 0.794288 Br\n0.293863 0.794287 0.293862 Br\n0.118239 0.627708 0.118239 Br\n0.118239 0.118238 0.627709 Br\n0.214678 0.214678 0.214678 Br\n0.785323 0.785321 0.785323 Br\n0.364437 0.364436 0.364437 Br\n0.205714 0.706137 0.706138 Br\n0.706139 0.205712 0.706139 Br\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Nb",
"Br"
],
"chemical_system": "Br-Nb",
"density": 5.306371990336568,
"density_atomic": 0.03829320476463326,
"volume": 574.5144637337512,
"volume_molar": 15.72639531482075,
"formula_full": "Nb6 Br16",
"formula_reduced": "Nb3Br8",
"formula_anonymous": "A3B8",
"energy_above_hull": 1.649996458181818,
"spacegroup": 166
}
]
}