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{
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{
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{
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"structure_string": "Li2 Co8 O16\n1.0\n-2.879015 -1.640899 4.656495\n-5.760758 -3.318479 -4.670749\n2.844755 -4.898589 -0.012501\nLi Co O\n2 8 16\ndirect\n0.250001 0.249985 0.250007 Li\n0.749997 0.750013 0.749991 Li\n0.006831 0.504397 0.999972 Co\n0.493164 0.995602 0.500030 Co\n0.250002 0.249986 0.749988 Co\n0.750015 0.750007 0.250013 Co\n0.492136 0.995998 0.000114 Co\n0.007870 0.504016 0.499873 Co\n0.249982 0.749995 0.249986 Co\n0.749993 0.249991 0.750026 Co\n0.225384 0.486126 0.750073 O\n0.712877 0.982105 0.250733 O\n0.787167 0.517911 0.249311 O\n0.274567 0.013859 0.749873 O\n0.994903 0.735026 0.025161 O\n0.485895 0.228563 0.521653 O\n0.503867 0.764188 0.025217 O\n0.017947 0.272654 0.517628 O\n0.224580 0.514073 0.249445 O\n0.711163 0.001693 0.751199 O\n0.788830 0.498308 0.748843 O\n0.275431 0.985933 0.250508 O\n0.482031 0.227321 0.982365 O\n0.996163 0.735847 0.474799 O\n0.014119 0.271425 0.978367 O\n0.505086 0.764978 0.474824 O\n",
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{
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"structure_string": "Co6 O5 F7\n1.0\n3.445298 3.182689 0.000000\n-3.445298 3.182689 0.000000\n0.000000 0.033449 9.064326\nCo O F\n6 5 7\ndirect\n0.998394 0.001606 0.000000 Co\n0.027061 0.046825 0.659879 Co\n0.953175 0.972939 0.340121 Co\n0.498374 0.505851 0.842960 Co\n0.494149 0.501626 0.157040 Co\n0.527686 0.472314 0.500000 Co\n0.816611 0.183389 0.500000 O\n0.687655 0.696807 0.001087 O\n0.682178 0.675626 0.320530 O\n0.303193 0.312345 0.998913 O\n0.324374 0.317822 0.679470 O\n0.810823 0.204891 0.832176 F\n0.795109 0.189177 0.167824 F\n0.713923 0.710894 0.682398 F\n0.289106 0.286077 0.317602 F\n0.195259 0.815234 0.831703 F\n0.184766 0.804741 0.168297 F\n0.198164 0.801836 0.500000 F\n",
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{
"id": "mp-1337327",
"created_at": "2022-09-04T14:43:56.277846Z",
"structure_string": "Mg4 Fe4 O10\n1.0\n3.535511 0.000000 0.000000\n0.000000 5.609810 0.000000\n0.000000 0.000000 10.601729\nMg Fe O\n4 4 10\ndirect\n0.500000 0.791348 0.902397 Mg\n0.500000 0.208652 0.097603 Mg\n0.500000 0.291348 0.597603 Mg\n0.500000 0.708652 0.402397 Mg\n0.000000 0.760442 0.639818 Fe\n0.000000 0.239558 0.360182 Fe\n0.000000 0.739558 0.139818 Fe\n0.000000 0.260442 0.860182 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.639616 0.309451 O\n0.000000 0.139616 0.190549 O\n0.000000 0.860384 0.809451 O\n0.500000 0.834164 0.090367 O\n0.500000 0.165836 0.909633 O\n0.000000 0.360384 0.690549 O\n0.500000 0.665836 0.590367 O\n0.000000 0.500000 0.000000 O\n0.500000 0.334164 0.409633 O\n",
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{
"id": "mp-753806",
"created_at": "2022-09-04T14:43:56.312921Z",
"structure_string": "B2 Sb2 O6\n1.0\n4.846040 0.000000 0.000000\n2.400984 5.550115 0.000000\n2.273637 0.079697 5.789962\nB Sb O\n2 2 6\ndirect\n0.270639 0.936425 0.707743 B\n0.729361 0.063575 0.292257 B\n0.549387 0.255345 0.765895 Sb\n0.450613 0.744655 0.234105 Sb\n0.316547 0.748828 0.582444 O\n0.519595 0.925243 0.778527 O\n0.997464 0.141205 0.767852 O\n0.002536 0.858795 0.232148 O\n0.480405 0.074757 0.221473 O\n0.683453 0.251172 0.417556 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"B",
"Sb",
"O"
],
"chemical_system": "B-O-Sb",
"density": 3.85086307904932,
"density_atomic": 0.0642148259989415,
"volume": 155.7272770647208,
"volume_molar": 9.378115826552682,
"formula_full": "B2 Sb2 O6",
"formula_reduced": "BSbO3",
"formula_anonymous": "ABC3",
"energy": -73.57337273,
"energy_per_atom": -7.357337273000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.45137273,
"band_gap": 3.762000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.700000Z",
"spacegroup": 2
}
]
}