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{
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{
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{
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{
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"structure_string": "Mn12 O5 F19\n1.0\n4.822178 0.000000 0.000000\n-0.173727 5.861731 0.000000\n-0.038335 -0.050959 16.052992\nMn O F\n12 5 19\ndirect\n0.990912 0.821882 0.586569 Mn\n0.983590 0.143295 0.749947 Mn\n0.992712 0.834525 0.909033 Mn\n0.990495 0.830184 0.258932 Mn\n0.008158 0.144873 0.418084 Mn\n0.024535 0.168073 0.081663 Mn\n0.488829 0.676071 0.405032 Mn\n0.488184 0.644488 0.081906 Mn\n0.532388 0.661044 0.747563 Mn\n0.491826 0.336321 0.922954 Mn\n0.510303 0.360589 0.583298 Mn\n0.508899 0.350123 0.252033 Mn\n0.208871 0.876402 0.360966 O\n0.287505 0.403932 0.030700 O\n0.713328 0.611424 0.644863 O\n0.706159 0.628988 0.304697 O\n0.785239 0.879733 0.799072 O\n0.239432 0.894922 0.692363 F\n0.237873 0.887482 0.022783 F\n0.223988 0.121003 0.858868 F\n0.232047 0.120198 0.533380 F\n0.226615 0.096200 0.198797 F\n0.303427 0.629376 0.854195 F\n0.262515 0.389290 0.701883 F\n0.273294 0.619091 0.516927 F\n0.258891 0.378815 0.357537 F\n0.256728 0.606629 0.188987 F\n0.737460 0.619626 0.977695 F\n0.736978 0.374882 0.814332 F\n0.726310 0.398775 0.467106 F\n0.734185 0.382606 0.140358 F\n0.755985 0.892772 0.477396 F\n0.771788 0.120772 0.637630 F\n0.778373 0.107029 0.973972 F\n0.767383 0.870044 0.141101 F\n0.764799 0.118546 0.307378 F\n",
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{
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"structure_string": "Mg4 Tc2 O8\n1.0\n-3.028112 3.084952 4.314787\n3.028112 -3.084952 4.314787\n3.028112 3.084952 -4.314787\nMg Tc O\n4 2 8\ndirect\n0.612814 0.862814 0.750000 Mg\n0.387186 0.137186 0.250000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Tc\n0.000000 0.500000 0.500000 Tc\n0.246816 0.724875 0.978059 O\n0.247601 0.265240 0.982360 O\n0.246816 0.268757 0.521941 O\n0.782880 0.265240 0.517640 O\n0.217120 0.734760 0.482360 O\n0.752399 0.734760 0.017640 O\n0.753184 0.731243 0.478059 O\n0.753184 0.275125 0.021941 O\n",
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{
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{
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{
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"id": "mp-1517646",
"created_at": "2022-09-04T14:40:15.534085Z",
"structure_string": "K1 Ba1 Ce1 Mn1 O6\n1.0\n-0.000000 -4.177467 -4.177467\n4.177467 -0.000000 -4.177467\n4.177467 -4.177467 0.000000\nK Ba Ce Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mn\n0.732799 0.267201 0.267201 O\n0.267201 0.732799 0.732799 O\n0.732799 0.267201 0.732799 O\n0.267201 0.732799 0.267201 O\n0.732799 0.732799 0.267201 O\n0.267201 0.267201 0.732799 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ba",
"Ce",
"Mn",
"O"
],
"chemical_system": "Ba-Ce-K-Mn-O",
"density": 5.324012918810645,
"density_atomic": 0.0685852807533706,
"volume": 145.80387934780822,
"volume_molar": 8.78051484786558,
"formula_full": "K1 Ba1 Ce1 Mn1 O6",
"formula_reduced": "KBaCeMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.00110548,
"energy_per_atom": -7.400110548000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.21110548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.079000Z",
"spacegroup": 216
}
]
}