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{
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{
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{
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{
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"structure_string": "Mg1 Fe8 O14 F2\n1.0\n4.790464 0.015601 0.003999\n0.015502 4.856304 0.000307\n0.012327 0.000841 11.862339\nMg Fe O F\n1 8 14 2\ndirect\n0.499895 0.015456 0.872708 Mg\n0.001169 0.978052 0.013340 Fe\n0.998096 0.992371 0.252280 Fe\n0.032419 0.026019 0.494787 Fe\n0.999962 0.975166 0.732197 Fe\n0.504729 0.493561 0.125051 Fe\n0.501591 0.488123 0.624215 Fe\n0.448638 0.521948 0.873945 Fe\n0.498110 0.492900 0.366993 Fe\n0.183795 0.790462 0.134076 O\n0.198502 0.801378 0.611690 O\n0.152706 0.804454 0.873062 O\n0.190199 0.814506 0.373831 O\n0.331961 0.278780 0.990576 O\n0.314585 0.302920 0.251546 O\n0.327681 0.317121 0.492201 O\n0.331468 0.280277 0.756079 O\n0.649274 0.728680 0.989582 O\n0.689800 0.681465 0.252917 O\n0.652264 0.727716 0.756918 O\n0.817680 0.189174 0.130150 O\n0.818692 0.181693 0.374217 O\n0.824610 0.199793 0.616907 O\n0.700385 0.689007 0.495556 F\n0.831786 0.228983 0.872954 F\n",
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{
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{
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{
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"structure_string": "K1 Sr1 Tb1 Bi1 O6\n1.0\n0.000000 -4.344187 -4.344187\n4.344187 0.000000 -4.344187\n4.344187 -4.344187 0.000000\nK Sr Tb Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Bi\n0.756670 0.243330 0.243330 O\n0.243330 0.756670 0.756670 O\n0.756670 0.243330 0.756670 O\n0.243330 0.756670 0.243330 O\n0.756670 0.756670 0.243330 O\n0.243330 0.243330 0.756670 O\n",
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{
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{
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"structure_string": "Ba1 Tb2 Sm1 O6\n1.0\n0.000000 0.000000 4.372842\n4.317293 -4.295787 0.000000\n4.317293 4.295787 0.000000\nBa Tb Sm O\n1 2 1 6\ndirect\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 -0.000000 Tb\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.347866 0.652134 O\n-0.000000 0.652134 0.347866 O\n-0.000000 0.818929 0.818929 O\n0.000000 0.181071 0.181071 O\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.37399913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.141000Z",
"spacegroup": 65
}
]
}