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{
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{
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{
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{
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"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n5.831453 0.027740 0.055556\n-2.891755 5.014929 -0.001174\n0.086289 0.047646 9.477539\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.331273 0.665527 0.895017 Li\n0.990949 0.995233 0.997880 Li\n0.013404 0.006743 0.492930 Li\n0.674088 0.337067 0.395623 Li\n0.653249 0.826642 0.215412 Mn\n0.834267 0.663334 0.714937 Mn\n0.834280 0.171006 0.714887 Mn\n0.336253 0.668380 0.491695 Fe\n0.654269 0.327155 0.992094 Fe\n0.165865 0.827561 0.212887 Cu\n0.165671 0.338281 0.213029 Cu\n0.341216 0.170684 0.713380 Cu\n0.158886 0.831887 0.598852 O\n0.041889 0.520912 0.337573 O\n0.339002 0.669242 0.109393 O\n0.988429 0.994577 0.305085 O\n0.993884 0.997003 0.809632 O\n0.158916 0.327189 0.598853 O\n0.494419 0.967462 0.341135 O\n0.493224 0.526161 0.340808 O\n0.313441 0.156821 0.098368 O\n0.684533 0.842213 0.603573 O\n0.528666 0.491308 0.837954 O\n0.528602 0.037204 0.837912 O\n0.684017 0.342001 0.608592 O\n0.814998 0.666108 0.098505 O\n0.966248 0.483136 0.833072 O\n0.816060 0.149459 0.098763 O\n",
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{
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"structure_string": "K1 La1 Fe1 W1 O6\n1.0\n-0.000000 -3.999249 -3.999249\n3.999249 -0.000000 -3.999249\n3.999249 -3.999249 0.000000\nK La Fe W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 W\n0.745296 0.254704 0.254704 O\n0.254704 0.745296 0.745296 O\n0.745296 0.254704 0.745296 O\n0.254704 0.745296 0.254704 O\n0.745296 0.745296 0.254704 O\n0.254704 0.254704 0.745296 O\n",
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{
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{
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{
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"id": "mp-755101",
"created_at": "2022-09-04T14:48:26.294081Z",
"structure_string": "Fe6 O7 F5\n1.0\n-4.710508 -0.037883 0.001346\n0.036903 4.708791 -6.178591\n-0.039182 -4.682168 -3.065195\nFe O F\n6 7 5\ndirect\n0.557457 0.651420 0.179724 Fe\n0.484371 0.002033 0.499465 Fe\n0.511560 0.345380 0.814995 Fe\n0.975251 0.684943 0.660285 Fe\n0.980288 0.316156 0.352262 Fe\n0.991237 0.987978 0.001113 Fe\n0.803530 0.444461 0.624976 O\n0.801922 0.766686 0.965663 O\n0.805232 0.093152 0.295064 O\n0.685615 0.777285 0.462158 O\n0.702943 0.422289 0.124535 O\n0.307273 0.236332 0.540952 O\n0.186899 0.905134 0.704034 O\n0.696540 0.106213 0.801203 F\n0.301831 0.568167 0.875978 F\n0.303374 0.894616 0.196096 F\n0.202824 0.228765 0.036789 F\n0.201852 0.568989 0.364706 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.4069750297840935,
"density_atomic": 0.08812890751824456,
"volume": 204.24626274044775,
"volume_molar": 6.83333191070511,
"formula_full": "Fe6 O7 F5",
"formula_reduced": "Fe6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -129.08396778,
"energy_per_atom": -7.171331543333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.42896778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0003499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.548000Z",
"spacegroup": 1
}
]
}