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{
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{
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"created_at": "2022-09-04T14:47:03.908865Z",
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"formula_full": "Ba2 Mg1 Fe2 B2 P4 O18",
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{
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"created_at": "2022-09-04T14:42:54.794757Z",
"structure_string": "Ba8 B16 F64\n1.0\n16.594288 0.000000 0.000000\n0.000000 8.479062 0.000000\n0.000000 4.714102 9.932215\nBa B F\n8 16 64\ndirect\n0.904060 0.521311 0.736338 Ba\n0.157176 0.999453 0.725920 Ba\n0.342824 0.999453 0.225920 Ba\n0.657176 0.000547 0.774080 Ba\n0.595940 0.521311 0.236338 Ba\n0.842824 0.000547 0.274080 Ba\n0.095940 0.478689 0.263662 Ba\n0.404060 0.478689 0.763662 Ba\n0.754354 0.279052 0.934619 B\n0.008857 0.759943 0.437075 B\n0.491143 0.759943 0.937075 B\n0.237370 0.247098 0.929661 B\n0.254354 0.720948 0.565381 B\n0.245646 0.720948 0.065381 B\n0.262630 0.247098 0.429661 B\n0.508857 0.240057 0.062925 B\n0.507416 0.238916 0.575384 B\n0.745646 0.279052 0.434619 B\n0.492584 0.761084 0.424616 B\n0.737370 0.752902 0.570339 B\n0.992584 0.238916 0.075384 B\n0.007416 0.761084 0.924616 B\n0.991143 0.240057 0.562925 B\n0.762630 0.752902 0.070339 B\n0.570950 0.691247 0.932043 F\n0.438467 0.717416 0.855072 F\n0.684870 0.828125 0.078001 F\n0.000880 0.940335 0.391897 F\n0.192887 0.760684 0.636927 F\n0.762792 0.460218 0.890490 F\n0.519471 0.059268 0.615200 F\n0.287477 0.164433 0.566126 F\n0.929050 0.691247 0.432043 F\n0.750569 0.574526 0.112464 F\n0.070950 0.308753 0.567957 F\n0.557175 0.731136 0.351620 F\n0.329704 0.785801 0.592015 F\n0.262792 0.539782 0.609510 F\n0.992331 0.672795 0.064749 F\n0.317490 0.212571 0.345922 F\n0.466192 0.678611 0.073713 F\n0.579967 0.306966 0.607193 F\n0.499120 0.940335 0.891897 F\n0.429050 0.308753 0.067957 F\n0.480529 0.940732 0.384800 F\n0.807113 0.239316 0.363073 F\n0.170296 0.785801 0.092015 F\n0.492331 0.327205 0.435251 F\n0.315130 0.171875 0.921999 F\n0.007669 0.327205 0.935251 F\n0.815130 0.828125 0.578001 F\n0.761490 0.194341 0.575126 F\n0.238510 0.805659 0.424874 F\n0.442825 0.268864 0.648380 F\n0.561533 0.282584 0.144928 F\n0.250569 0.425474 0.387536 F\n0.237208 0.539782 0.109510 F\n0.980529 0.059268 0.115200 F\n0.212523 0.164433 0.066126 F\n0.670296 0.214199 0.407985 F\n0.420033 0.693034 0.392807 F\n0.500880 0.059665 0.108103 F\n0.019471 0.940732 0.884800 F\n0.057175 0.268864 0.148380 F\n0.261490 0.805659 0.924874 F\n0.182510 0.212571 0.845922 F\n0.920033 0.306966 0.107193 F\n0.817490 0.787429 0.154078 F\n0.692887 0.239316 0.863073 F\n0.682510 0.787429 0.654078 F\n0.999120 0.059665 0.608103 F\n0.938467 0.282584 0.644928 F\n0.942825 0.731136 0.851620 F\n0.079967 0.693034 0.892807 F\n0.533808 0.321389 0.926287 F\n0.033808 0.678611 0.573713 F\n0.061533 0.717416 0.355072 F\n0.184870 0.171875 0.421999 F\n0.712523 0.835567 0.433874 F\n0.307113 0.760684 0.136927 F\n0.738510 0.194341 0.075126 F\n0.249431 0.425474 0.887536 F\n0.737208 0.460218 0.390490 F\n0.787477 0.835567 0.933874 F\n0.507669 0.672795 0.564749 F\n0.966192 0.321389 0.426287 F\n0.829704 0.214199 0.907985 F\n0.749431 0.574526 0.612464 F\n",
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{
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{
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{
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"id": "mp-1228284",
"created_at": "2022-09-04T14:42:42.306231Z",
"structure_string": "Ba1 Sr3 Cu8 B8 O24\n1.0\n7.059878 0.000000 0.000000\n0.000000 9.089608 0.000000\n0.000000 0.000000 9.103718\nBa Sr Cu B O\n1 3 8 8 24\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.219641 0.382765 0.384257 Cu\n0.724047 0.886489 0.884749 Cu\n0.219641 0.617235 0.615743 Cu\n0.724047 0.113511 0.115251 Cu\n0.780359 0.617235 0.384257 Cu\n0.275953 0.113511 0.884749 Cu\n0.275953 0.886489 0.115251 Cu\n0.780359 0.382765 0.615743 Cu\n0.761280 0.704681 0.701409 B\n0.254400 0.202317 0.204694 B\n0.761280 0.295319 0.298591 B\n0.254400 0.797683 0.795306 B\n0.745600 0.797683 0.204694 B\n0.238720 0.295319 0.701409 B\n0.745600 0.202317 0.795306 B\n0.238720 0.704681 0.298591 B\n0.742747 0.853555 0.669200 O\n0.234059 0.350941 0.172203 O\n0.742747 0.146445 0.330800 O\n0.234059 0.649059 0.827797 O\n0.257253 0.146445 0.669200 O\n0.765941 0.649059 0.172203 O\n0.257253 0.853555 0.330800 O\n0.765941 0.350941 0.827797 O\n0.756945 0.831295 0.353618 O\n0.246685 0.325998 0.850685 O\n0.756945 0.168705 0.646382 O\n0.246685 0.674002 0.149315 O\n0.243055 0.168705 0.353618 O\n0.753315 0.674002 0.850685 O\n0.243055 0.831295 0.646382 O\n0.753315 0.325998 0.149315 O\n0.787258 0.597454 0.596371 O\n0.289483 0.098917 0.098813 O\n0.787258 0.402546 0.403629 O\n0.289483 0.901083 0.901187 O\n0.710517 0.901083 0.098813 O\n0.212742 0.402546 0.596371 O\n0.710517 0.098917 0.901187 O\n0.212742 0.597454 0.403629 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Cu",
"B",
"O"
],
"chemical_system": "B-Ba-Cu-O-Sr",
"density": 3.9197757692880164,
"density_atomic": 0.07531674276310725,
"volume": 584.1994540097494,
"volume_molar": 7.995753054458765,
"formula_full": "Ba1 Sr3 Cu8 B8 O24",
"formula_reduced": "BaSr3Cu8(BO3)8",
"formula_anonymous": "AB3C8D8E24",
"energy": -312.3853415,
"energy_per_atom": -7.099666852272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.8973415,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.386000Z",
"spacegroup": 16
}
]
}